diff --git a/Chemical/Boundaries.mo b/Chemical/Boundaries.mo index 8d9560a..eb1c1be 100644 --- a/Chemical/Boundaries.mo +++ b/Chemical/Boundaries.mo @@ -1495,9 +1495,9 @@ Test package for the Boundaries package of ThermofluidStream. xref = -log10(a)*(bufferValue/solution.n); //solution flows - streamEnthalpy = actualStream(molarEnthalpy); + streamEnthalpy = molarEnthalpy; - solution.dH =streamEnthalpy*n_flow - der(molarEnthalpy)*nFreeBuffer; + solution.dH =h_in*n_flow_in + h_out*n_flow_out - der(molarEnthalpy)*nFreeBuffer; solution.i = Modelica.Constants.F * z * n_flow - Modelica.Constants.F*der(z)*nFreeBuffer; solution.dV = molarVolume * n_flow - der(molarVolume)*nFreeBuffer; diff --git a/Chemical/Components.mo b/Chemical/Components.mo deleted file mode 100644 index 5139027..0000000 --- a/Chemical/Components.mo +++ /dev/null @@ -1,916 +0,0 @@ -within Chemical; -package Components "Chemical Components" - - model Substance "Substance in solution" - extends Icons.Substance; - - Modelica.Units.SI.Concentration c(displayUnit="mmol/l") - "Molar concentration of particles"; - - extends Interfaces.PartialSubstanceInSolutionWithAdditionalPorts; - - parameter Boolean use_mass_start = true "use mass_start, otherwise amountOfSubstance_start" - annotation (Evaluate=true, choices(checkBox=true), Dialog(group="Initialization")); - - parameter Modelica.Units.SI.Mass mass_start=1 - "Initial mass of the substance" - annotation (HideResult=not use_mass_start, Dialog(group="Initialization", enable=use_mass_start)); - - parameter Modelica.Units.SI.AmountOfSubstance amountOfSubstance_start=1 - "Initial amount of substance base molecules" - annotation (HideResult=use_mass_start, Dialog(group="Initialization", enable=not use_mass_start)); - - Modelica.Units.SI.Mass mass=amountOfBaseMolecules* - molarMassOfBaseMolecule "Mass"; - - parameter Boolean calculateClusteringHeat = true "Only for self clustering substances" - annotation(Evaluate=true, choices(checkBox=true), Dialog(tab = "Clustering", enable = stateOfMatter.selfClustering(substanceData))); - - protected - parameter Modelica.Units.SI.Mass m_start=if use_mass_start then mass_start else - amountOfSubstance_start*molarMassOfBaseMolecule; - - parameter Modelica.Units.SI.MolarMass molarMassOfBaseMolecule = stateOfMatter.molarMassOfBaseMolecule(substanceData); - - Modelica.Units.SI.AmountOfSubstance amountOfBaseMolecules(start= - m_start/molarMassOfBaseMolecule) - "Amount of base molecules inside all clusters in compartment"; - - Modelica.Units.SI.AmountOfSubstance amountOfFreeMolecule(start= - m_start*stateOfMatter.specificAmountOfFreeBaseMolecule( - substanceData, - T=system.T_ambient, - p=system.p_ambient)) - "Amount of free molecules not included inside any clusters in compartment"; - - Modelica.Units.SI.AmountOfSubstance amountOfParticles(start= - m_start*stateOfMatter.specificAmountOfParticles( - substanceData, - T=system.T_ambient, - p=system.p_ambient)) - "Amount of particles/clusters in compartment"; - - Modelica.Units.SI.MoleFraction SelfClustering_K=exp(-SelfClustering_dG/( - Modelica.Constants.R*solution.T)) - "Dissociation constant of hydrogen bond between base molecules"; - - Modelica.Units.SI.ChemicalPotential SelfClustering_dG= - stateOfMatter.selfClusteringBondEnthalpy(substanceData) - - solution.T * stateOfMatter.selfClusteringBondEntropy(substanceData) - "Gibbs energy of hydrogen bond between H2O molecules"; - - Modelica.Units.SI.AmountOfSubstance amountOfBonds - "Amount of hydrogen bonds between molecules in compartment"; - - Real logn(stateSelect=StateSelect.prefer, start=log(m_start/molarMassOfBaseMolecule)) - "Natural logarithm of the amount of base molecules in solution"; - - parameter Boolean EnthalpyNotUsed=false annotation ( - Evaluate=true, - HideResult=true, - choices(checkBox=true), - Dialog(tab="Advanced", group="Performance")); - - initial equation - - amountOfBaseMolecules = m_start/molarMassOfBaseMolecule; - equation - - if stateOfMatter.selfClustering(substanceData) then - - //Liquid cluster theory - equilibrium: - //x[i] = x*(K*x)^i .. mole fraction of cluster composed with i base molecules - //amountOfParticles/solution.n = x/(1-K*x); //sum(x[i]) - //amountOfBaseMolecules/solution.n = x/((1-K*x)^2); //sum(i*x[i]) - //amountOfHydrogenBonds/solution.n = x*x*K/((1-K*x)^2); //sum((i-1)*x[i]) - - amountOfParticles*(1 - SelfClustering_K*x) = amountOfFreeMolecule; - - //Calculation of "abs(amountOfBaseMolecules*(1 - SelfClustering_K*x)) = amountOfParticles": - x = ((2*SelfClustering_K+solution.n/amountOfBaseMolecules) - sqrt((4*SelfClustering_K*solution.n/amountOfBaseMolecules)+(solution.n/amountOfBaseMolecules)^2)) / (2*(SelfClustering_K^2)); - - amountOfBonds = amountOfBaseMolecules*x*SelfClustering_K; - - //TODO: may be the volume of the same number of free water molecules is different as volume of the same number of water molecules in cluster .. - //TODO: more precise calculation of other properties - - //der(enthalpy) = solution.dH + q*actualStream(port_a.h_outflow); - //enthalpy = molarEnthalpy*amountOfBaseMolecules + amountOfAdditionalBonds*bondEnthalpy; - solution.dH =if (EnthalpyNotUsed) then 0 else der(molarEnthalpy)* - amountOfBaseMolecules + q*molarEnthalpy - q*actualStream(port_a.h_outflow) + ( - if (calculateClusteringHeat) then stateOfMatter.selfClusteringBondEnthalpy( - substanceData)*der(amountOfBonds) else 0) - "heat transfer from other substances in solution [J/s]"; - - solution.Gj =amountOfBaseMolecules*port_a.u + amountOfBonds*SelfClustering_dG - "Gibbs energy of the substance"; - - else - - amountOfParticles = amountOfFreeMolecule; - amountOfBaseMolecules = amountOfFreeMolecule; - amountOfBonds = 0; - - //der(enthalpy) = solution.dH + q*actualStream(port_a.h_outflow); - //enthalpy = molarEnthalpy*amountOfBaseMolecules; - solution.dH = - if (EnthalpyNotUsed) then 0 - else der(molarEnthalpy)*amountOfBaseMolecules + q*molarEnthalpy - -q*actualStream(port_a.h_outflow) - "heat transfer from other substances in solution [J/s]"; - - solution.Gj = amountOfBaseMolecules*port_a.u "Gibbs energy of the substance [J]"; - - end if; - - //The main accumulation equation is "der(amountOfBaseMolecules)=q" - // However, the numerical solvers can handle it in form of log(n) much better. :-) - der(logn) = (q/amountOfBaseMolecules) "accumulation of amountOfBaseMolecules=exp(logn) [mol]"; - amountOfBaseMolecules = exp(logn); - - x = amountOfFreeMolecule/solution.n "mole fraction [mol/mol]"; - - c = amountOfParticles/solution.V "concentration [mol/m3]"; - - //solution flows - solution.i = Modelica.Constants.F*z*q + - Modelica.Constants.F*der(z)*amountOfBaseMolecules "change of sunstance charge [A]"; - solution.dV = molarVolume*q + der(molarVolume)*amountOfBaseMolecules "change of substance volume [m3/s]"; - - //extensive properties - solution.nj = amountOfParticles; - solution.mj = amountOfBaseMolecules*molarMassOfBaseMolecule; - solution.Vj = amountOfBaseMolecules*molarVolume; - solution.Qj = Modelica.Constants.F*amountOfBaseMolecules*z; - solution.Ij = (1/2)*(amountOfBaseMolecules*z^2); - - annotation(Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, - {100,100}}), graphics={Text( - extent={{-84,22},{92,64}}, - lineColor={128,0,255}, - textString="%name")}), Documentation(revisions=" -

2009-2015 by Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

n = x · n(solution) = ∫ MolarFlow

-

where n is amount of the substance and x is mole fraction.

-

The main class from “Chemical” package is called "Substance". It has one chemical connector, where chemical potential and molar flow is presented. An amount of solute "n" is accumulated by molar flow inside an instance of this class. In the default setting the amount of solution "n(solution)" is set to 55.6 as amount of water in one liter, so in this setting the concentration of very diluted solution in pure water at “mol/L” has the same value as the amount of substance at “mol”. But in the advanced settings the default amount of solution can be changed by parameter or using solution port to connect with solution. The molar flow at the port can be also negative, which means that the solute leaves the Substance instance. 

-


The recalculation between mole fraction, molarity and molality can be written as follows:

-

x = n/n(solution) = b * m(solvent)/n(solution) = c * V(solution)/n(solution)

-

where m(solvent) is mass of solvent, V(solution) is volume of solution, b=n/m(solvent) is molality of the substance, c=n/V(solution) is molarity of the substance.

-

If the amount of solution is selected to the number of total solution moles per one kilogram of solvent then the values of x will be the same as molality.

-

If the amount of solution is selected to the number of total solution moles in one liter of solution then the values of x will be the same as molarity.

-



Definition of electro-chemical potential:

-

u = u° + R*T*ln(gamma*x) + z*F*v

-

u° = DfG = DfH - T * DfS

-

where

-

x .. mole fraction of the substance in the solution

-

T .. temperature in Kelvins

-

v .. relative eletric potential of the solution

-

z .. elementary charge of the substance (like -1 for electron, +2 for Ca^2+)

-

R .. gas constant

-

F .. Faraday constant

-

gamma .. activity coefficient

-

u° .. chemical potential of pure substance

-

DfG .. free Gibbs energy of formation of the substance

-

DfH .. free enthalpy of formation of the substance

-

DfS .. free entropy of formation of the substance

-


Be carefull, DfS is not the same as absolute entropy of the substance S° from III. thermodinamic law! It must be calculated from tabulated value of DfG(298.15 K) and DfH as DfS=(DfH - DfG)/298.15.

-")); - end Substance; - extends Modelica.Icons.Package; - - model Reaction "Chemical Reaction" - extends Interfaces.ConditionalKinetics; - - parameter Integer nS=0 "Number of substrate types" - annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, tab="General",group="Ports")); - - parameter Modelica.Units.SI.StoichiometricNumber s[nS]=ones(nS) - "Stoichiometric reaction coefficient for substrates" - annotation (HideResult=true); - - parameter Integer nP=0 "Number of product types" - annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, tab="General",group="Ports")); - - parameter Modelica.Units.SI.StoichiometricNumber p[nP]=ones(nP) - "Stoichiometric reaction coefficients for products" - annotation (HideResult=true); - - parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient" - annotation(Dialog(group="Chemical kinetics")); - - Modelica.Units.SI.MolarFlowRate rr(start=0) "Reaction molar flow rate"; - - Interfaces.SubstancePorts_b substrates[nS] annotation (Placement( - transformation(extent={{-10,-40},{10,40}}, - rotation=180, - origin={-100,0}), iconTransformation( - extent={{-10,-40},{10,40}}, - rotation=180, - origin={-100,0}))); - - Interfaces.SubstancePorts_b products[nP] annotation (Placement( - transformation(extent={{-10,-40},{10,40}}, - rotation=180, - origin={100,0}), iconTransformation(extent={{-10,-40}, - {10,40}}, - rotation=180, - origin={100,0}))); - - Modelica.Units.SI.MolarEnthalpy h_mix; - - parameter Boolean EnthalpyNotUsed=false annotation ( - Evaluate=true, - HideResult=true, - choices(checkBox=true), - Dialog(tab="Advanced", group="Performance")); - protected - Modelica.Units.SI.ChemicalPotential du; - equation - //the main equation - du = ((p * products.u) - (s * substrates.u)); - rr = - kC * du * exp(-kE*abs(du)); - - //reaction molar rates - rr*s = substrates.q; - rr*p = -products.q; - - // Implicit definition of the inStream()operator applied to inside connector i - - substrates.h_outflow = h_mix*ones(nS); - products.h_outflow = h_mix*ones(nP); - - if - (rr>0 and not EnthalpyNotUsed) then - h_mix*(products.q*ones(nP)) + substrates.q*inStream(substrates.h_outflow) = 0; - elseif - (rr<0 and not EnthalpyNotUsed) then - h_mix*(substrates.q*ones(nS)) + products.q*inStream(products.h_outflow) = 0; - else - h_mix=0; - end if; - - // 0 = substrates.q * actualStream(substrates.h_outflow) + products.q * actualStream(products.h_outflow); - /* 0 = sum(substrates[j].q*(if - (substrates[j].q > 0) then h_mix else inStream(substrates[j].h_outflow)) for j in 1:nS) - +sum(products[k].q * (if - (products[k].q > 0) then h_mix else inStream(products[k].h_outflow)) for k in 1:nP); -*/ - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ - 100,100}}), graphics={ - Rectangle( - extent={{-100,-30},{100,30}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Text( - extent={{-100,-72},{100,-40}}, - lineColor={128,0,255}, - textString="%name"), - Polygon( - points={{-60,6},{-60,4},{54,4},{54,4},{18,14},{18,6},{-60,6}}, - lineColor={0,0,0}, - fillColor={0,0,0}, - fillPattern=FillPattern.Solid), - Polygon( - points={{54,-8},{54,-6},{-60,-6},{-60,-6},{-24,-16},{-24,-8},{54,-8}}, - lineColor={0,0,0}, - fillColor={0,0,0}, - fillPattern=FillPattern.Solid)}), - Documentation(revisions=" -

2013-2020 by Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

s1·S1 + .. + snS·SnS <-> p1·P1 + .. + pnP·PnP

-

By redefinition of stoichometry as vi = -si, Ai = Si for i=1..nS vi = pi-nS, Ai = Pi-nS for i=nS+1..nS+nP

-

So the reaction can be written also as 0 = ∑ (vi · Ai)

-

Equilibrium equation

- - - - - - - - - - - - - - - - -

K = product(a(S).^s) / product( a(P).^s ) = product(a(A).^v) 

dissociation constant

ΔrG = ∑ (vi · ΔfGi) = ΔrH - T·ΔrS = -R·T·log(K)

molar Gibb's energy of the reaction

ΔrH = ∑ (vi · ΔfHi)

molar enthalpy of the reaction

ΔrS = ∑ (vi · ΔfSi) = k·log(Δrω)

molar entropy of the reaction

-

Notations

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

Ai

i-th substance

vi

stochiometric coefficients of i-th substance

K

dissociation constant (activity based)

a(Ai)=fi*xi

activity of the substance A

fi

activity coefficient of the substance A

xi

mole fraction of the substance A

ΔfHi

molar enthalpy of formation of i-th substance

ΔfGi

molar Gibbs energy of formation of i-th substance

ΔfSi

molar entropy of formation of i-th substance

Δrω

change of number of microstates of particles by reaction

-")); - end Reaction; - - model ElectronTransfer - "Electron transfer from the solution to electric circuit" - extends Icons.ElectronTransfer; - extends Interfaces.PartialSubstanceInSolution(redeclare package stateOfMatter = - Chemical.Interfaces.Incompressible, - final substanceData = Chemical.Interfaces.Incompressible.SubstanceData( - MolarWeight=5.4857990946e-7, - z=-1, - DfH=0, - DfG=0, - Cp=0, - density=1e20)); - - Modelica.Electrical.Analog.Interfaces.PositivePin pin annotation ( - Placement(transformation(extent={{90,50},{110,70}}), iconTransformation( - extent={{-110,-10},{-90,10}}))); - - equation - - //electric - pin.v = electricPotential; - pin.i + z*Modelica.Constants.F*port_a.q + solution.i = 0; - - //pure substance - x = 1; - - //solution changes - solution.dH = 0; - solution.dV = 0; - - //extensive properties of the solution - solution.nj=0; - solution.mj=0; - solution.Vj=0; - solution.Gj=0; - solution.Qj=0; - solution.Ij=0; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Text( - extent={{-146,-44},{154,-84}}, - textString="%name", - lineColor={128,0,255})}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end ElectronTransfer; - - model Diffusion "Solute diffusion" - extends Icons.Diffusion; - extends Interfaces.OnePort; - extends Interfaces.ConditionalKinetics; - - parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient"; - - protected - Modelica.Units.SI.ChemicalPotential du; - equation - //the main equation - du = (port_b.u - port_a.u); - port_b.q = kC * du * exp(-kE*abs(du)); - - annotation ( Documentation(revisions=" -

2009-2015 by Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

Diffusion of the substance as equilibration of electro-chemical potentials.

-")); - end Diffusion; - - model GasSolubility "Henry's law of gas solubility in liquid." - - extends Icons.GasSolubility; - - Interfaces.SubstancePort_b gas_port "Gaseous solution" - annotation (Placement(transformation(extent={{-10,90},{10,110}}))); - - Interfaces.SubstancePort_b liquid_port "Dissolved in liquid solution" annotation (Placement( - transformation(extent={{-10,-110},{10,-90}}), iconTransformation(extent={{-10,-110},{10,-90}}))); - - extends Interfaces.ConditionalKinetics; - - parameter Real kE(unit="mol/J") = 0 "Kinetic turnover coefficient"; - - parameter Boolean EnthalpyNotUsed=false annotation ( - Evaluate=true, - HideResult=true, - choices(checkBox=true), - Dialog(tab="Advanced", group="Performance")); - protected - Modelica.Units.SI.ChemicalPotential du; - equation - gas_port.q + liquid_port.q = 0; - - du = (liquid_port.u - gas_port.u); - - liquid_port.q = kC*du*exp(-kE*abs(du)); - - gas_port.h_outflow = if (EnthalpyNotUsed) then 0 else inStream(liquid_port.h_outflow); - liquid_port.h_outflow = if (EnthalpyNotUsed) then 0 else inStream(gas_port.h_outflow); - - annotation (Documentation(revisions=" -

2009-2015

-

by Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

Gaseuous substance dissolition in liquid (Henry's law, Raoult's law, Nernst dissolution in one).

-

Equilibrium equation

- - - - - - - - - - - - - - - - -

KH =xL / xg 

Henry's coefficient, Raoult's coefficient

ΔsolG = ΔfGL - ΔfGg = ΔsolH - T·ΔsolS = -R·T·log(KH· (fL / fg))

molar Gibb's energy of the dissolition

ΔsolH = ΔfHL - ΔfHg

molar enthalpy of the dissolition

ΔsolS = ΔfSL - ΔfSg = k·log(Δsolω)

molar entropy of the dissolition

-

Notations

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

xL

mole fraction of the substance in the liquid

xg

mole fraction of the substance in the gas

fL

activity coefficient of the substance in the liquid

fg

activity coefficient of the substance in the gas

ΔfHL

molar enthalpy of formation of the substance in the liquid

ΔfHg

molar enthalpy of formation of the substance in the gas

ΔfSL

molar entropy of formation of the substance in the liquid

ΔfSg

molar entropy of formation of the substance in the gas

ΔsolG

molar Gibbs energy of dissolvation of the substance in the liquid

Δsolω

change of number of microstates of particles by dissolution

-")); - end GasSolubility; - - model Membrane - "Passive transport of the substance through semipermeable membrane" - extends Icons.Membrane; - extends Interfaces.OnePort; - extends Interfaces.ConditionalKinetics; - - parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient"; - - protected - Modelica.Units.SI.ChemicalPotential du; - equation - //the main equation - du = (port_a.u - port_b.u); - port_a.q = kC * du * exp(-kE*abs(du)); - - annotation ( Documentation(info=" -

Filtration throught semipermeable membrane.

-

The penetrating particles are driven by electric and chemical gradient to reach Donnan's equilibrium.

-

If zero-flow Donnan's equilibrium is reached.

-", - revisions=" -

2015 by Marek Matejak, Charles University, Prague, Czech Republic

-"), - Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, - {100,100}}), graphics={ - Text( - extent={{-97,-12},{97,12}}, - textString="%name", - lineColor={128,0,255}, - origin={69,2}, - rotation=90)})); - end Membrane; - - model SubstancePump "Prescribed sunstance molar flow" - extends Interfaces.OnePort; - extends Interfaces.ConditionalSubstanceFlow; - - equation - port_a.q = q; - - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ - 100,100}}), graphics={ - Rectangle( - extent={{-100,-50},{100,50}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid, - rotation=360), - Polygon( - points={{-80,25},{80,0},{-80,-25},{-80,25}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid, - rotation=360), - Text( - extent={{-150,-20},{150,20}}, - lineColor={128,0,255}, - origin={-10,-76}, - rotation=360, - textString="%name")}), Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstancePump; - - model Speciation - "Quaternary macromolecule form defined by all its subunits" - extends Icons.Speciation; - - replaceable package stateOfMatter = Interfaces.Incompressible constrainedby Interfaces.StateOfMatter - "Substance model to translate data into substance properties" - annotation (choicesAllMatching = true); - - parameter Integer NumberOfSubunits=1 - "Number of independent subunits occurring in macromolecule"; - - Interfaces.SolutionPort solution annotation (Placement(transformation(extent={{-70, - -110},{-50,-90}}), - iconTransformation(extent={{-70,-110},{-50,-90}}))); - - Modelica.Units.SI.AmountOfSubstance nm - "Amount of the macromolecule (all form in the conformation)"; - Modelica.Units.SI.MoleFraction xm - "Mole fraction of the macromolecule (all form of in the conformation)"; - - public - Interfaces.SolutionPort subunitSolution "The port to connect all subunits" - annotation (Placement(transformation(extent={{-70,92},{-50,112}}), - iconTransformation(extent={{30,50},{50,70}}))); - Interfaces.SubstancePort_a port_a annotation (Placement(transformation( - extent={{90,-110},{110,-90}}), iconTransformation(extent={{90,-110}, - {110,-90}}))); - Interfaces.SubstancePorts_b subunits[NumberOfSubunits] - "Subunits of macromolecule" annotation (Placement(transformation(extent={ - {-56,-14},{-36,66}}), iconTransformation( - extent={{-10,-40},{10,40}}, - rotation=90, - origin={-30,102}))); - - parameter Boolean EnthalpyNotUsed=false annotation ( - Evaluate=true, - HideResult=true, - choices(checkBox=true), - Dialog(tab="Advanced", group="Performance")); - - protected - Modelica.Units.SI.MolarEnthalpy h_mix; - equation - //amount of macromolecule (all forms in conformation) - nm*NumberOfSubunits + subunitSolution.nj = 0; - - //change of macromolecule = change of its subunits - subunits.q = -port_a.q * ones(NumberOfSubunits); - - //mole fraction of all forms in conformation - xm = nm/solution.n; - - //electrochemical potential of the specific form - port_a.u = Modelica.Constants.R*solution.T*log(xm) + - sum(subunits.u - Modelica.Constants.R*solution.T*log(xm) - * ones(NumberOfSubunits)); - - port_a.h_outflow = h_mix; - subunits.h_outflow = (h_mix/NumberOfSubunits)*ones(NumberOfSubunits); - - if - (port_a.q < 0 and not EnthalpyNotUsed) then - h_mix = inStream(subunits.h_outflow) * ones(NumberOfSubunits); - elseif - (port_a.q > 0 and not EnthalpyNotUsed) then - h_mix = inStream(port_a.h_outflow); - else - h_mix = 0; - end if; - - //properties from subunits - subunitSolution.dH + solution.dH = 0; - subunitSolution.i + solution.i = 0; - subunitSolution.Qj + solution.Qj = 0; - subunitSolution.Ij + solution.Ij = 0; - - //properties of macromolecule as a whole - subunitSolution.nj + solution.nj*NumberOfSubunits = 0; //only amount of substance is necessery to express between sites' solution and real solution - subunitSolution.mj + solution.mj = 0; - subunitSolution.Vj + solution.Vj = 0; - subunitSolution.Gj + solution.Gj = 0; - subunitSolution.dV + solution.dV = 0; - - //shift global solution status to subunits - subunitSolution.T = solution.T; - subunitSolution.v = solution.v; - subunitSolution.p = solution.p; - subunitSolution.n = solution.n; - subunitSolution.m = solution.m; - subunitSolution.V = solution.V; - subunitSolution.G = solution.G; - subunitSolution.Q = solution.Q; - subunitSolution.I = solution.I; - - annotation (defaultComponentName="macromolecule", - Documentation(revisions=" -

2013-2015 by Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

Macromolecule speciation in chemical equilibrium

-

The equilibrium of the conformation reactions of macromolecules can be simplified to the reactions of their selected electro-neutral forms of the selected conformation, because of the law of detailed balance.

-

The assumptions of this calculation are:

-
    -
  1. Initial total concentrations of each subunit must be set to the total macromolecule concentration (for the selected conformation).
    2. -
  2. The charge, enthalpy of formation, entropy of formation and molar volume of each selected independent subunit form is zero.
    3. -
  3. Subunits are connected to the same solution as the macromolecule.
    4. -
-

Equilibrium equation

- - - - - - - - - - - - - - - - -

xm 

the probability of macromolecule(of the selected conformation)

fi = (xi/xm)

the probalitivy of selected independent subunits forms (of the macromolecule in the selected conformation)

xs = xm· Π fi = xm· Π (xi/xm)

the probability of the selected form of macromolecule (composed from selected subunits in the selected conformation)

us = us° + R·T·ln(xm) + ∑ (ui - R·T·ln(xm))

final equation of the equilibrium of electro-chemical potential

-




Notations

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

nT

total amount of substances in the solution

nm

total amount of the macromolecule (of the selected conformation) in the solution

ns

amount of the specific form of the macromolecule (of the selected conformation) in the solution

ni

amount of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution

xm = nm / nT

mole fraction of macromolecule (of the selected conformation)

xs = ns / nT

mole fraction of the selected form of the whole macromolecule (composed from selected subunits in the selected conformation)

xi = ni / nT

mole fraction of i-th macromolecule(of the selected conformation)'s subunit form

us°

base chemical potential of the selected form of the macromolecule (composed from selected subunits in the selected conformation)

us = us° + R·T·ln(xs)

chemical potential of the selected form of the macromolecule (composed from selected subunits in the selected conformation)

ui° = 0

base chemical potential of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution

ui = R·T·ln(xi)

chemical potential of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution

-





For example: If the macromolecule M has four identical independent subunits and each subunit can occur in two form F1 and F2, then the probability of macromolecule form S composed only from four subunits in form F1 is P(S)=P(M)*P(F1)^4.

-"), - Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100},{ - 100,100}}), - graphics={ Text( - extent={{-22,-106},{220,-140}}, - lineColor={128,0,255}, - textString="%name")})); - end Speciation; - - model Stream "Flow of whole solution" - extends Boundaries.Internal.ConditionalSolutionFlow; - - replaceable package stateOfMatter = Interfaces.Incompressible constrainedby Interfaces.StateOfMatter - "Substance model to translate data into substance properties" - annotation (choicesAllMatching = true); - - parameter stateOfMatter.SubstanceData substanceData - "Definition of the substance" - annotation (choicesAllMatching = true); - - Interfaces.SubstancePort_b port_b annotation (Placement(transformation( - extent={{-110,-10},{-90,10}}), iconTransformation(extent={{-110,-10}, - {-90,10}}))); - Sensors.MoleFractionSensor moleFractionSensor( - redeclare package stateOfMatter = stateOfMatter, - substanceData=substanceData) - annotation (Placement(transformation(extent={{56,-10},{76,10}}))); - Sensors.MoleFractionSensor moleFractionSensor1( - redeclare package stateOfMatter = stateOfMatter, - substanceData=substanceData) - annotation (Placement(transformation(extent={{-56,-10},{-76,10}}))); - SubstancePump substancePump(useSubstanceFlowInput=true,EnthalpyNotUsed=EnthalpyNotUsed) - annotation (Placement(transformation(extent={{-14,-74},{6,-54}}))); - Modelica.Blocks.Logical.Switch switch1 annotation (Placement(transformation( - extent={{-10,10},{10,-10}}, - rotation=270, - origin={0,-38}))); - Modelica.Blocks.Logical.GreaterThreshold greaterThreshold annotation ( - Placement(transformation( - extent={{-10,-10},{10,10}}, - rotation=270, - origin={0,-4}))); - Modelica.Blocks.Math.Product product - annotation (Placement(transformation(extent={{-40,-36},{-20,-16}}))); - Modelica.Blocks.Math.Product product1 annotation (Placement(transformation( - extent={{-10,-10},{10,10}}, - rotation=180, - origin={30,-26}))); - Interfaces.SubstancePort_b port_a - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - Interfaces.SolutionPort solution - annotation (Placement(transformation(extent={{-70,-110},{-50,-90}}))); - - parameter Boolean EnthalpyNotUsed=false annotation ( - Evaluate=true, - HideResult=true, - choices(checkBox=true), - Dialog(tab="Advanced", group="Performance")); - - equation - product.u1=q; - product1.u2=q; - greaterThreshold.u=q; - - connect(port_b, moleFractionSensor1.port_a) annotation (Line( - points={{-100,0},{-76,0}}, - color={158,66,200})); - connect(moleFractionSensor.port_a, port_a) annotation (Line( - points={{76,0},{100,0}}, - color={158,66,200})); - connect(moleFractionSensor1.solution, solution) annotation (Line( - points={{-60,-10},{-60,-100}}, - color={0,128,255})); - connect(solution, moleFractionSensor.solution) annotation (Line( - points={{-60,-100},{60,-100},{60,-10}}, - color={0,128,255})); - connect(substancePump.substanceFlow, switch1.y) annotation (Line( - points={{0,-60},{0,-49},{-2.22045e-015,-49}}, - color={0,0,127})); - connect(switch1.u2, greaterThreshold.y) annotation (Line( - points={{2.22045e-015,-26},{0,-26},{0,-15}}, - color={255,0,255})); - connect(product1.u1, moleFractionSensor.moleFraction) annotation (Line( - points={{42,-32},{50,-32},{50,0},{56,0}}, - color={0,0,127})); - connect(product.u2, moleFractionSensor1.moleFraction) annotation (Line( - points={{-42,-32},{-50,-32},{-50,0},{-56,0}}, - color={0,0,127})); - connect(port_b, substancePump.port_a) annotation (Line( - points={{-100,0},{-86,0},{-86,-64},{-14,-64}}, - color={158,66,200})); - connect(substancePump.port_b, port_a) annotation (Line( - points={{6,-64},{84,-64},{84,0},{100,0}}, - color={158,66,200})); - connect(product.y, switch1.u1) annotation (Line( - points={{-19,-26},{-8,-26}}, - color={0,0,127})); - connect(product1.y, switch1.u3) annotation (Line( - points={{19,-26},{8,-26}}, - color={0,0,127})); - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,-50},{100,50}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid, - rotation=360), - Polygon( - points={{-80,25},{80,0},{-80,-25},{-80,25}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid, - rotation=360), - Text( - extent={{-150,-20},{150,20}}, - textString="%name", - lineColor={128,0,255}, - origin={2,-74}, - rotation=180)}), - Documentation(revisions=" -

2009-2018 by Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

Bidirectional mass flow by concentration

-

Possible field values:

- - - - - - - - - - - - - - - - - - - - -

forward flow

backward flow

solutionFlow

>=0

<=0

q_in.q

=solutionFlow*q_in.conc

=-q_out.q

q_out.q

=-q_in.q

=solutionFlow*q_out.conc

-
-")); - end Stream; -end Components; diff --git a/Chemical/DropOfCommons.mo b/Chemical/DropOfCommons.mo index 498aa62..1243dfc 100644 --- a/Chemical/DropOfCommons.mo +++ b/Chemical/DropOfCommons.mo @@ -1,4 +1,4 @@ -within Chemical; +within Chemical; model DropOfCommons "Model for global parameters" parameter Chemical.Utilities.Units.Inertance L=1e-8 "Inertance of the molar flow through electro-chemical process" annotation (Dialog(tab="Advanced")); diff --git a/Chemical/Examples.mo b/Chemical/Examples.mo index 648a6dd..7c00da7 100644 --- a/Chemical/Examples.mo +++ b/Chemical/Examples.mo @@ -13,27 +13,33 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); - Chemical.Components.Substance A( + Chemical.Boundaries.Substance A( substanceData(MolarWeight=1), use_mass_start=false, amountOfSubstance_start=0.9) annotation (Placement(transformation(extent={{-52,-8},{-32,12}}))); - Chemical.Components.Reaction reaction(nS=1, nP=1) annotation (Placement(transformation(extent={{-10,-8},{10,12}}))); - Chemical.Components.Substance B( + Chemical.Processes.Reaction reaction(nP=1, nS=1) annotation (Placement(transformation(extent={{-10,-8},{10,12}}))); + Chemical.Boundaries.Substance B( + useInlet=true, + useOutlet=false, substanceData(DfG=-R*T_25degC*log(K), MolarWeight=1), use_mass_start=false, - amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{62,-8},{42,12}}))); + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{42,-8},{62,12}}))); equation connect(A.solution, solution.solution) annotation (Line( points={{-48,-8},{-48,-92},{60,-92},{60,-98}}, color={127,127,0})); - connect(B.solution, solution.solution) annotation (Line(points={{58,-8},{ - 58,-92},{60,-92},{60,-98}}, color={127,127,0})); - connect(A.port_a, reaction.substrates[1]) annotation (Line(points={{-32,2}, - {-22,2},{-22,2},{-10,2}}, color={158,66,200})); - connect(reaction.products[1], B.port_a) - annotation (Line(points={{10,2},{42,2}}, color={158,66,200})); + connect(B.solution, solution.solution) annotation (Line(points={{46,-8},{46,-92},{60,-92},{60,-98}}, + color={127,127,0})); + connect(reaction.products[1], B.inlet) annotation (Line( + points={{10,2},{42,2}}, + color={158,66,200}, + thickness=0.5)); + connect(A.outlet, reaction.substrates[1]) annotation (Line( + points={{-32,2},{-10,2}}, + color={158,66,200}, + thickness=0.5)); annotation (Documentation(revisions="

2015-2018

Marek Matejak, Charles University, Prague, Czech Republic

@@ -58,35 +64,39 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); - Chemical.Components.Substance A(use_mass_start=false, amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{-34,2},{-14,22}}))); - Chemical.Components.Reaction reaction(nS=2, nP=1) annotation (Placement(transformation(extent={{4,-8},{24,12}}))); - Chemical.Components.Substance B(use_mass_start=false, amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{-34,-24},{-14,-4}}))); - Chemical.Components.Substance C( + Chemical.Boundaries.Substance A(use_mass_start=false, amountOfSubstance_start=0.1) + annotation (Placement(transformation(extent={{-34,2},{-14,22}}))); + Chemical.Processes.Reaction reaction(nS=2, nP=1) annotation (Placement(transformation(extent={{4,-8},{24,12}}))); + Chemical.Boundaries.Substance B(use_mass_start=false, amountOfSubstance_start=0.1) + annotation (Placement(transformation(extent={{-34,-24},{-14,-4}}))); + Chemical.Boundaries.Substance C( + useInlet=true, + useOutlet=false, substanceData(DfG=-R*T_25degC*log(Kx)), use_mass_start=false, - amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{68,-8},{48,12}}))); + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{48,-8},{68,12}}))); equation - connect(reaction.products[1], C.port_a) annotation (Line( - points={{24,2},{48,2}}, - color={158,66,200}, - thickness=1)); connect(A.solution, solution.solution) annotation (Line( points={{-30,2},{-30,-90},{60,-90},{60,-98}}, color={127,127,0})); - connect(C.solution, solution.solution) annotation (Line(points={{64,-8},{ - 66,-8},{66,-90},{60,-90},{60,-98}}, color={127,127,0})); + connect(C.solution, solution.solution) annotation (Line(points={{52,-8},{66,-8},{66,-90},{60,-90},{60,-98}}, + color={127,127,0})); connect(B.solution, solution.solution) annotation (Line(points={{-30,-24}, {-30,-90},{60,-90},{60,-98}},color={127,127,0})); - connect(B.port_a, reaction.substrates[1]) annotation (Line( - points={{-14,-14},{-10,-14},{-10,1},{4,1}}, + connect(B.outlet, reaction.substrates[1]) annotation (Line( + points={{-14,-14},{-4,-14},{-4,1.75},{4,1.75}}, color={158,66,200}, - thickness=1)); - connect(A.port_a, reaction.substrates[2]) annotation (Line( - points={{-14,12},{-10,12},{-10,3},{4,3}}, + thickness=0.5)); + connect(A.outlet, reaction.substrates[2]) annotation (Line( + points={{-14,12},{-4,12},{-4,2.25},{4,2.25}}, + color={158,66,200}, + thickness=0.5)); + connect(reaction.products[1], C.inlet) annotation (Line( + points={{24,2},{48,2}}, color={158,66,200}, - thickness=1)); + thickness=0.5)); annotation ( Documentation(revisions="

2015-2018

Marek Matejak, Charles University, Prague, Czech Republic

@@ -104,8 +114,7 @@ extends Modelica.Icons.ExamplesPackage; annotation (Placement(transformation(extent={{-86,-72},{-66,-52}}))); Modelica.Mechanics.Translational.Components.Fixed fixed1 annotation (Placement(transformation(extent={{-28,-94},{-8,-74}}))); - Components.Substance liquidWater(mass_start=1, substanceData= - Chemical.Substances.Water_liquid()) + Boundaries.Substance liquidWater(mass_start=1, substanceData=Chemical.Substances.Water_liquid()) annotation (Placement(transformation(extent={{22,-28},{42,-8}}))); inner Modelica.Fluid.System system(T_ambient=298.15) annotation (Placement(transformation(extent={{60,50},{80,70}}))); @@ -135,15 +144,14 @@ extends Modelica.Icons.ExamplesPackage; Modelica.Thermal.HeatTransfer.Sources.FixedHeatFlow fixedHeatFlow(Q_flow=4180) annotation (Placement(transformation(extent={{-86,-76},{-66,-56}}))); - Chemical.Components.Substance Ethanol( + Chemical.Boundaries.Substance Ethanol( redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, substanceData=Chemical.Substances.Ethanol_liquid(), mass_start=(55.508/2)*0.04607) annotation (Placement(transformation(extent={{18,-8},{38,12}}))); Modelica.Mechanics.Translational.Components.Fixed fixed1 annotation (Placement(transformation(extent={{-28,-94},{-8,-74}}))); - Components.Substance liquidWater(mass_start=1/2, substanceData= - Chemical.Substances.Water_liquid()) + Boundaries.Substance liquidWater(mass_start=1/2, substanceData=Chemical.Substances.Water_liquid()) annotation (Placement(transformation(extent={{-50,-8},{-30,12}}))); inner Modelica.Fluid.System system(T_ambient=298.15) annotation (Placement(transformation(extent={{62,42},{82,62}}))); @@ -177,31 +185,35 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution thermal_isolated_solution(useMechanicPorts=true, ConstantTemperature=false) annotation (Placement(transformation(extent={{-100,-100},{98,-6}}))); - Chemical.Components.Substance A(use_mass_start=false, amountOfSubstance_start=0.9) annotation (Placement(transformation(extent={{-40,-60},{-20,-40}}))); - Chemical.Components.Reaction reaction(nS=1, nP=1) annotation (Placement(transformation(extent={{-8,-60},{12,-40}}))); - Chemical.Components.Substance B( + Chemical.Boundaries.Substance A(use_mass_start=false, amountOfSubstance_start=0.9) + annotation (Placement(transformation(extent={{-40,-60},{-20,-40}}))); + Chemical.Processes.Reaction reaction(nP=1, nS=1) annotation (Placement(transformation(extent={{-8,-60},{12,-40}}))); + Chemical.Boundaries.Substance B( + useInlet=true, + useOutlet=false, substanceData(DfH=ReactionEnthalpy), use_mass_start=false, - amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{40,-60},{20,-40}}))); + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{20,-60},{40,-40}}))); Chemical.Solution solution_at_constant_temperature(useMechanicPorts=true, useThermalPort=true) annotation (Placement(transformation(extent={{-100,0},{98,94}}))); - Chemical.Components.Substance A1(use_mass_start=false, amountOfSubstance_start=0.9) annotation (Placement(transformation(extent={{-40,40},{-20,60}}))); - Chemical.Components.Reaction reaction1(nS=1, nP=1) annotation (Placement(transformation(extent={{-8,40},{12,60}}))); - Chemical.Components.Substance B1( + Chemical.Boundaries.Substance A1(use_mass_start=false, amountOfSubstance_start=0.9) + annotation (Placement(transformation(extent={{-40,40},{-20,60}}))); + Chemical.Processes.Reaction reaction1(nP=1, nS=1) annotation (Placement(transformation(extent={{-8,40},{12,60}}))); + Chemical.Boundaries.Substance B1( + useInlet=true, + useOutlet=false, substanceData(DfH=ReactionEnthalpy), use_mass_start=false, - amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{40,40},{20,60}}))); + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{20,40},{40,60}}))); // Modelica.SIunits.HeatFlowRate q // "Heat flow to environment to reach constant temperature"; Modelica.Units.SI.Temperature t "Temperature if the solution is ideally thermal isolated from environment"; - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{20,4},{40,24}}))); - Components.Substance H2O1(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance H2O1(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{20,-94},{40,-74}}))); Modelica.Mechanics.Translational.Components.Fixed fixed1 annotation (Placement(transformation(extent={{-28,4},{-8,24}}))); @@ -216,31 +228,15 @@ extends Modelica.Icons.ExamplesPackage; // q = fixedTemperature.port.Q_flow; t = thermal_isolated_solution.solution.T; - connect(A.port_a, reaction.substrates[1]) annotation (Line( - points={{-20,-50},{-8,-50}}, - color={158,66,200}, - thickness=1)); - connect(reaction.products[1], B.port_a) annotation (Line( - points={{12,-50},{20,-50}}, - color={158,66,200}, - thickness=1)); connect(B.solution, thermal_isolated_solution.solution) annotation (Line( - points={{36,-60},{36,-64},{58.4,-64},{58.4,-99.06}}, + points={{24,-60},{24,-64},{58.4,-64},{58.4,-99.06}}, color={127,127,0})); connect(A.solution, thermal_isolated_solution.solution) annotation (Line( points={{-36,-60},{-36,-64},{58.4,-64},{58.4,-99.06}}, color={127,127,0})); - connect(A1.port_a, reaction1.substrates[1]) annotation (Line( - points={{-20,50},{-8,50}}, - color={158,66,200}, - thickness=1)); - connect(reaction1.products[1], B1.port_a) annotation (Line( - points={{12,50},{20,50}}, - color={158,66,200}, - thickness=1)); connect(B1.solution, solution_at_constant_temperature.solution) annotation ( Line( - points={{36,40},{36,34},{58.4,34},{58.4,0.94}}, + points={{24,40},{24,34},{58.4,34},{58.4,0.94}}, color={127,127,0})); connect(A1.solution, solution_at_constant_temperature.solution) annotation ( Line(points={{-36,40},{-36,34},{58.4,34},{58.4,0.94}}, @@ -262,6 +258,22 @@ extends Modelica.Icons.ExamplesPackage; connect(solution_at_constant_temperature.heatPort, fixedTemperature.port) annotation (Line(points={{-60.4,-0.94},{-60.4,36},{-68,36}}, color={191,0, 0})); + connect(reaction1.products[1], B1.inlet) annotation (Line( + points={{12,50},{20,50}}, + color={158,66,200}, + thickness=0.5)); + connect(A1.outlet, reaction1.substrates[1]) annotation (Line( + points={{-20,50},{-8,50}}, + color={158,66,200}, + thickness=0.5)); + connect(reaction.products[1], B.inlet) annotation (Line( + points={{12,-50},{20,-50}}, + color={158,66,200}, + thickness=0.5)); + connect(A.outlet, reaction.substrates[1]) annotation (Line( + points={{-20,-50},{-8,-50}}, + color={158,66,200}, + thickness=0.5)); annotation ( Documentation(revisions="

2015-2018

Marek Matejak, Charles University, Prague, Czech Republic

@@ -293,27 +305,29 @@ extends Modelica.Icons.ExamplesPackage; redeclare package stateOfMatter = Interfaces.IdealGas) annotation (Placement(transformation(extent={{-108,-50},{-8,50}}))); // AmbientPressure=p) // volume_start=V, - Chemical.Components.Substance H2_gas( + Chemical.Boundaries.Substance H2_gas( redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, substanceData=Chemical.Substances.Hydrogen_gas(), use_mass_start=false, amountOfSubstance_start=0.026) annotation (Placement(transformation(extent={{-98,-26},{-78,-6}}))); - Chemical.Components.Substance O2_gas( + Chemical.Boundaries.Substance O2_gas( substanceData=Chemical.Substances.Oxygen_gas(), redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, use_mass_start=false, amountOfSubstance_start=0.013) annotation (Placement(transformation(extent={{-98,10},{-78,30}}))); - Chemical.Components.Substance H2O_gas( + Chemical.Boundaries.Substance H2O_gas( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Water_gas(), redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, use_mass_start=false, - amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-14,-8},{-34,12}}))); - Chemical.Components.Reaction reaction( - nS=2, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-34,-8},{-14,12}}))); + Chemical.Processes.Reaction reaction( s={2,1}, p={2}, kE=4e-05, - nP=1) annotation (Placement(transformation(extent={{-68,-8},{-48,12}}))); + nS=2, + nP=1) annotation (Placement(transformation(extent={{-68,-10},{-48,10}}))); Modelica.Mechanics.Translational.Components.Spring spring(c=1e6) annotation ( Placement(transformation( extent={{-10,-10},{10,10}}, @@ -329,61 +343,9 @@ extends Modelica.Icons.ExamplesPackage; origin={-58,78}))); Modelica.Mechanics.Translational.Components.Fixed fixed1 annotation (Placement(transformation(extent={{-68,-66},{-48,-46}}))); - Solution idealGas1( - SurfaceArea=A, - useMechanicPorts=true, - useThermalPort=true, - redeclare package stateOfMatter = Interfaces.IdealGas) annotation (Placement(transformation(extent={{18,-52},{118,48}}))); - Components.Substance H2_gas1( - redeclare package stateOfMatter = Interfaces.IdealGasMSL, - substanceData(data=Modelica.Media.IdealGases.Common.SingleGasesData.H2), - use_mass_start=false, - amountOfSubstance_start=0.026) - annotation (Placement(transformation(extent={{28,-28},{48,-8}}))); - Components.Substance O2_gas1( - substanceData(data=Modelica.Media.IdealGases.Common.SingleGasesData.O2), - redeclare package stateOfMatter = Interfaces.IdealGasMSL, - use_mass_start=false, - amountOfSubstance_start=0.013) - annotation (Placement(transformation(extent={{28,8},{48,28}}))); - Components.Substance H2O_gas1( - substanceData(data=Modelica.Media.IdealGases.Common.SingleGasesData.H2O), - redeclare package stateOfMatter = Interfaces.IdealGasMSL, - use_mass_start=false, - amountOfSubstance_start=1) - annotation (Placement(transformation(extent={{112,-10},{92,10}}))); - Components.Reaction reaction1( - nS=2, - s={2,1}, - p={2}, - kE=4e-05, - nP=1) annotation (Placement(transformation(extent={{58,-10},{78,10}}))); - Modelica.Mechanics.Translational.Components.Spring spring1(c=1e6) - annotation ( - Placement(transformation( - extent={{-10,-10},{10,10}}, - rotation=90, - origin={68,62}))); - Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor1(G=2) - annotation (Placement(transformation(extent={{28,-82},{48,-62}}))); - Modelica.Thermal.HeatTransfer.Sources.FixedTemperature coolerTemperature1(T=298.15) - annotation (Placement(transformation(extent={{108,-82},{88,-62}}))); - Modelica.Mechanics.Translational.Components.Fixed fixed2 - annotation (Placement(transformation(extent={{-10,-10},{10,10}}, - rotation=180, - origin={68,76}))); - Modelica.Mechanics.Translational.Components.Fixed fixed3 - annotation (Placement(transformation(extent={{58,-68},{78,-48}}))); + inner DropOfCommons dropOfCommons(L=1e-3) annotation (Placement(transformation(extent={{52,62},{72,82}}))); equation - connect(H2_gas.port_a, reaction.substrates[1]) annotation (Line( - points={{-78,-16},{-74,-16},{-74,1},{-68,1}}, - color={158,66,200}, - thickness=1)); - connect(O2_gas.port_a, reaction.substrates[2]) annotation (Line( - points={{-78,20},{-74,20},{-74,3},{-68,3}}, - color={158,66,200}, - thickness=1)); connect(H2_gas.solution, idealGas.solution) annotation (Line( points={{-94,-26},{-28,-26},{-28,-49}}, color={127,127,0})); @@ -391,7 +353,7 @@ extends Modelica.Icons.ExamplesPackage; points={{-94,10},{-102,10},{-102,-26},{-28,-26},{-28,-49}}, color={127,127,0})); connect(H2O_gas.solution, idealGas.solution) annotation (Line( - points={{-18,-8},{-18,-26},{-28,-26},{-28,-49}}, + points={{-30,-8},{-30,-26},{-28,-26},{-28,-49}}, color={127,127,0})); connect(idealGas.surfaceFlange, spring.flange_a) annotation (Line( points={{-58,50},{-58,54}}, @@ -408,35 +370,21 @@ extends Modelica.Icons.ExamplesPackage; connect(idealGas.bottom, fixed1.flange) annotation (Line( points={{-58,-51},{-58,-56}}, color={0,127,0})); - connect(reaction.products[1], H2O_gas.port_a) annotation (Line(points={{-48,2}, - {-34,2}}, color={158,66,200})); - connect(H2_gas1.port_a, reaction1.substrates[1]) annotation (Line( - points={{48,-18},{52,-18},{52,-1},{58,-1}}, + connect(O2_gas.outlet, reaction.substrates[1]) + annotation (Line( + points={{-78,20},{-74,20},{-74,-0.25},{-68,-0.25}}, + color={158,66,200}, + thickness=0.5)); + connect(H2_gas.outlet, reaction.substrates[2]) + annotation (Line( + points={{-78,-16},{-74,-16},{-74,0.25},{-68,0.25}}, color={158,66,200}, - thickness=1)); - connect(O2_gas1.port_a, reaction1.substrates[2]) annotation (Line( - points={{48,18},{52,18},{52,1},{58,1}}, + thickness=0.5)); + connect(reaction.products[1], H2O_gas.inlet) annotation (Line( + points={{-48,0},{-42,0},{-42,2},{-34,2}}, color={158,66,200}, - thickness=1)); - connect(H2_gas1.solution, idealGas1.solution) annotation (Line(points={{32,-28}, - {98,-28},{98,-51}}, color={127,127,0})); - connect(O2_gas1.solution, idealGas1.solution) annotation (Line(points={{32,8},{ - 24,8},{24,-28},{98,-28},{98,-51}}, color={127,127,0})); - connect(H2O_gas1.solution, idealGas1.solution) annotation (Line(points={{108,-10}, - {108,-28},{98,-28},{98,-51}}, color={127,127,0})); - connect(idealGas1.surfaceFlange, spring1.flange_a) - annotation (Line(points={{68,48},{68,52}}, color={0,127,0})); - connect(idealGas1.heatPort, thermalConductor1.port_a) annotation (Line(points={{38,-53}, - {38,-58},{20,-58},{20,-72},{28,-72}}, color={191,0,0})); - connect(thermalConductor1.port_b, coolerTemperature1.port) - annotation (Line(points={{48,-72},{88,-72}}, color={191,0,0})); - connect(fixed2.flange, spring1.flange_b) - annotation (Line(points={{68,76},{68,72}}, color={0,127,0})); - connect(idealGas1.bottom, fixed3.flange) - annotation (Line(points={{68,-53},{68,-58}}, color={0,127,0})); - connect(reaction1.products[1], H2O_gas1.port_a) - annotation (Line(points={{78,0},{92,0}}, color={158,66,200})); - annotation ( experiment(StopTime=0.39, __Dymola_Algorithm="Dassl"), + thickness=0.5)); + annotation ( experiment(StopTime=1.75e-05, __Dymola_Algorithm="Dassl"), Documentation(info="

The gaseous reaction of hydrogen combustion:

@@ -468,11 +416,10 @@ extends Modelica.Icons.ExamplesPackage; redeclare package stateOfMatter = Interfaces.IdealGas) annotation (Placement(transformation(extent={{-46,6},{46,96}}))); /*volume_start( displayUnit="l") = 0.001, */ - Components.Substance H2O_gaseuous( + Boundaries.Substance H2O_gaseuous( redeclare package stateOfMatter = Interfaces.IdealGas, substanceData=Chemical.Substances.Water_gas(), - mass_start=0.000106537) - annotation (Placement(transformation(extent={{28,50},{8,70}}))); + mass_start=0.000106537) annotation (Placement(transformation(extent={{28,50},{8,70}}))); Modelica.Thermal.HeatTransfer.Sources.PrescribedTemperature fixedTemperature annotation (Placement(transformation( @@ -480,24 +427,20 @@ extends Modelica.Icons.ExamplesPackage; origin={84,8}))); Modelica.Blocks.Sources.ContinuousClock clock(offset=1*T_start) annotation (Placement(transformation(extent={{62,36},{82,56}}))); - Chemical.Components.Substance otherSubstances( + Chemical.Boundaries.Substance otherSubstances( redeclare package stateOfMatter = Interfaces.IdealGas, substanceData=Chemical.Substances.Oxygen_gas(), use_mass_start=false, amountOfSubstance_start=1) annotation (Placement(transformation(extent={{2,28},{22,48}}))); Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor( G=1e6) annotation (Placement(transformation(extent={{48,-8},{68,12}}))); - Components.Substance liquidWater(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) - annotation (Placement(transformation(extent={{-28,-62},{-48,-42}}))); + Boundaries.Substance liquidWater( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-48,-62},{-28,-42}}))); inner Modelica.Fluid.System system(p_ambient=100000, T_ambient=298.15) annotation (Placement(transformation(extent={{54,-48},{74,-28}}))); - Components.GasSolubility gasSolubility - annotation (Placement(transformation(extent={{-92,16},{-72,36}}))); - Sensors.PartialPressureSensor pH2O(redeclare package stateOfMatter = - Interfaces.IdealGas, substanceData= - Chemical.Substances.Water_gas()) - annotation (Placement(transformation(extent={{-26,76},{-6,96}}))); + Processes.GasSolubility gasSolubility annotation (Placement(transformation(extent={{-92,16},{-72,36}}))); equation connect(gas.solution, H2O_gaseuous.solution) annotation (Line( @@ -519,18 +462,17 @@ extends Modelica.Icons.ExamplesPackage; connect(liquid.heatPort, thermalConductor.port_a) annotation (Line( points={{-79.6,-98.9},{-80,-98.9},{-80,-102},{-8,-102},{-8,2},{48,2}}, color={191,0,0})); - connect(liquid.solution, liquidWater.solution) annotation (Line(points={{-24.4, - -97.1},{-24.4,-96.55},{-32,-96.55},{-32,-62}}, color={127,127,0})); - connect(H2O_gaseuous.port_a,gasSolubility. gas_port) annotation (Line( + connect(liquid.solution, liquidWater.solution) annotation (Line(points={{-24.4,-97.1},{-24.4,-96.55},{-44,-96.55},{-44,-62}}, + color={127,127,0})); + connect(gasSolubility.outlet, liquidWater.inlet) + annotation (Line( + points={{-82,16},{-82,-52},{-48,-52},{-48,-52}}, + color={158,66,200}, + thickness=0.5)); + connect(H2O_gaseuous.outlet, gasSolubility.inlet) annotation (Line( points={{8,60},{-82,60},{-82,36}}, color={158,66,200}, - thickness=1)); - connect(gasSolubility.liquid_port, liquidWater.port_a) annotation (Line( - points={{-82,16},{-82,-52},{-48,-52}}, color={158,66,200})); - connect(pH2O.port_a, H2O_gaseuous.port_a) annotation (Line(points={{ - -6,86},{0,86},{0,60},{8,60}}, color={158,66,200})); - connect(pH2O.solution, gas.solution) annotation (Line(points={{-22,76}, - {-22,6.9},{27.6,6.9}}, color={127,127,0})); + thickness=0.5)); annotation ( experiment( StopTime=100, @@ -559,7 +501,7 @@ extends Modelica.Icons.ExamplesPackage; BasePressure=600) annotation (Placement(transformation(extent={{-46,6},{46,96}}))); /*volume_start( displayUnit="l") = 0.001, */ - Chemical.Components.Substance H2O_gaseuous( + Chemical.Boundaries.Substance H2O_gaseuous( redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, substanceData=Chemical.Substances.Water_gas(), use_mass_start=false, @@ -571,7 +513,7 @@ extends Modelica.Icons.ExamplesPackage; origin={84,8}))); Modelica.Blocks.Sources.ContinuousClock clock(offset=1*T_start) annotation (Placement(transformation(extent={{62,36},{82,56}}))); - Chemical.Components.Substance otherSubstances( + Chemical.Boundaries.Substance otherSubstances( substanceData=Chemical.Substances.Oxygen_gas(), redeclare package stateOfMatter = Interfaces.IdealGas, use_mass_start=false, @@ -580,11 +522,13 @@ extends Modelica.Icons.ExamplesPackage; temperature_start=T_start, BasePressure=600, useThermalPort=true) annotation (Placement(transformation(extent={{8,-98},{100,-8}}))); - Chemical.Components.Substance H2O_solid( + Chemical.Boundaries.Substance H2O_solid( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Water_IceIh(), use_mass_start=false, - amountOfSubstance_start=55.508) "Solid water" annotation (Placement(transformation(extent={{70,-62},{50,-42}}))); - Chemical.Components.GasSolubility gasSolubility1(KC=10) annotation (Placement(transformation(extent={{-76,18},{-56,38}}))); + amountOfSubstance_start=55.508) "Solid water" annotation (Placement(transformation(extent={{50,-62},{70,-42}}))); + Chemical.Processes.GasSolubility gasSolubility1(KC=10) annotation (Placement(transformation(extent={{-76,18},{-56,38}}))); Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor(G=1e6) annotation (Placement(transformation(extent={{48,-8},{68,12}}))); equation @@ -600,16 +544,8 @@ extends Modelica.Icons.ExamplesPackage; points={{27.6,6.9},{24,6.9},{24,6},{20,6},{20,36},{0,36}}, color={127,127,0})); connect(solid.solution, H2O_solid.solution) annotation (Line( - points={{81.6,-97.1},{60,-97.1},{60,-62},{66,-62}}, + points={{81.6,-97.1},{60,-97.1},{60,-62},{54,-62}}, color={127,127,0})); - connect(H2O_gaseuous.port_a, gasSolubility1.gas_port) annotation (Line( - points={{4,66},{-66,66},{-66,38}}, - color={158,66,200}, - thickness=1)); - connect(gasSolubility1.liquid_port, H2O_solid.port_a) annotation (Line( - points={{-66,18},{-66,-52},{50,-52}}, - color={158,66,200}, - thickness=1)); connect(fixedTemperature.port, thermalConductor.port_b) annotation (Line( points={{74,8},{72,8},{72,2},{68,2}}, color={191,0,0})); @@ -619,6 +555,14 @@ extends Modelica.Icons.ExamplesPackage; connect(solid.heatPort, thermalConductor.port_a) annotation (Line( points={{26.4,-98.9},{-2,-98.9},{-2,2},{48,2}}, color={191,0,0})); + connect(H2O_gaseuous.outlet, gasSolubility1.inlet) annotation (Line( + points={{4,66},{-66,66},{-66,38}}, + color={158,66,200}, + thickness=0.5)); + connect(gasSolubility1.outlet, H2O_solid.inlet) annotation (Line( + points={{-66,18},{-66,-52},{50,-52}}, + color={158,66,200}, + thickness=0.5)); annotation ( experiment(StopTime=49.7, __Dymola_Algorithm="Dassl"), Documentation(info=" @@ -637,89 +581,78 @@ extends Modelica.Icons.ExamplesPackage; //(amountOfSolution_start=52.3) Chemical.Solution water_solution_37degC(temperature_start=310.15) annotation (Placement(transformation(extent={{-52,-80},{42,12}}))); //(amountOfSolution_start=39.7) - Chemical.Components.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-138,42},{-118,62}}))); + Chemical.Processes.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-138,42},{-118,62}}))); // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, - Chemical.Components.Substance CO2_25( + Chemical.Boundaries.Substance CO2_25( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) "Free dissolved CO2 in water at 25 degC" annotation (Placement(transformation(extent={{-150,-26},{-130,-6}}))); - Chemical.Components.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-100,42},{-80,62}}))); + use_mass_start=false) "Free dissolved CO2 in water at 25 degC" annotation (Placement(transformation(extent={{-130,-26},{-150,-6}}))); + Chemical.Processes.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-100,42},{-80,62}}))); - Chemical.Sources.ExternalIdealGasSubstance O2_g_25( + Chemical.Boundaries.ExternalIdealGasSubstance O2_g_25( substanceData=Chemical.Substances.Oxygen_gas(), - TotalPressure=system.p_ambient, - PartialPressure(displayUnit="mmHg") = 12665.626804425, - Temperature=298.15) annotation (Placement(transformation(extent={{-114,74},{-94,94}}))); - Chemical.Components.Substance O2_25( + PartialPressure(displayUnit="mmHg") = 12665.626804425) annotation (Placement(transformation(extent={{-114,74},{-94,94}}))); + Chemical.Boundaries.Substance O2_25( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.0001, substanceData=Chemical.Substances.Oxygen_aqueous(), - use_mass_start=false) "Free dissolved O2 in water at 25 degC" annotation (Placement(transformation(extent={{-114,-26},{-94,-6}}))); - Chemical.Components.GasSolubility CO2_dissolutionE annotation (Placement(transformation(extent={{-26,42},{-6,62}}))); + use_mass_start=false) "Free dissolved O2 in water at 25 degC" annotation (Placement(transformation(extent={{-94,-26},{-114,-6}}))); + Chemical.Processes.GasSolubility CO2_dissolutionE annotation (Placement(transformation(extent={{-26,42},{-6,62}}))); - Chemical.Sources.ExternalIdealGasSubstance CO2_g_25( + Chemical.Boundaries.ExternalIdealGasSubstance CO2_g_25( substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure=system.p_ambient, - PartialPressure(displayUnit="mmHg") = 5332.8954966, - Temperature=298.15) annotation (Placement(transformation(extent={{-154,74},{-134,94}}))); + PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{-154,74},{-134,94}}))); - Chemical.Components.Substance CO2_37( + Chemical.Boundaries.Substance CO2_37( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) "Free dissolved CO2 in water at 37degC" annotation (Placement(transformation(extent={{-42,-34},{-22,-14}}))); + use_mass_start=false) "Free dissolved CO2 in water at 37degC" annotation (Placement(transformation(extent={{-22,-34},{-42,-14}}))); - Chemical.Components.GasSolubility O2_dissolutionE_NIST annotation (Placement(transformation(extent={{18,42},{38,62}}))); - Chemical.Components.Substance O2_37( + Chemical.Processes.GasSolubility O2_dissolutionE_NIST annotation (Placement(transformation(extent={{18,42},{38,62}}))); + Chemical.Boundaries.Substance O2_37( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.0001, substanceData=Chemical.Substances.Oxygen_aqueous(), - use_mass_start=false) "Free dissolved O2 in water at 37degC" annotation (Placement(transformation(extent={{-2,-34},{18,-14}}))); - Components.Substance water_25(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + use_mass_start=false) "Free dissolved O2 in water at 37degC" annotation (Placement(transformation(extent={{18,-34},{-2,-14}}))); + Boundaries.Substance water_25(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{-100,-68},{-80,-48}}))); - Components.Substance water_37(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance water_37(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{8,-70},{28,-50}}))); - Sources.ExternalIdealGasSubstance CO2_g_37( + Boundaries.ExternalIdealGasSubstance CO2_g_37( substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure=system.p_ambient, - PartialPressure(displayUnit="mmHg") = 5332.8954966, - Temperature=310.15) - annotation (Placement(transformation(extent={{-44,68},{-24,88}}))); - Sources.ExternalIdealGasSubstance O2_g_37( + PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{-44,68},{-24,88}}))); + Boundaries.ExternalIdealGasSubstance O2_g_37( substanceData=Chemical.Substances.Oxygen_gas(), - TotalPressure=system.p_ambient, - PartialPressure(displayUnit="mmHg") = 12665.626804425, - Temperature=310.15) - annotation (Placement(transformation(extent={{-6,68},{14,88}}))); + PartialPressure(displayUnit="mmHg") = 12665.626804425) annotation (Placement(transformation(extent={{-6,68},{14,88}}))); Solution water_solution_37degC1(temperature_start=273.15) annotation (Placement(transformation(extent={{66,-80},{160,12}}))); - Components.GasSolubility CO2_dissolutionE1 - annotation (Placement(transformation(extent={{92,42},{112,62}}))); - Components.Substance CO2_0( + Processes.GasSolubility CO2_dissolutionE1 annotation (Placement(transformation(extent={{92,42},{112,62}}))); + Boundaries.Substance CO2_0( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) "Free dissolved CO2 in water at 0degC" - annotation (Placement(transformation(extent={{76,-34},{96,-14}}))); - Components.GasSolubility O2_dissolutionE_NIST1 - annotation (Placement(transformation(extent={{136,42},{156,62}}))); - Components.Substance O2_0( + use_mass_start=false) "Free dissolved CO2 in water at 0degC" annotation (Placement(transformation(extent={{96,-34},{76,-14}}))); + Processes.GasSolubility O2_dissolutionE_NIST1 annotation (Placement(transformation(extent={{136,42},{156,62}}))); + Boundaries.Substance O2_0( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.0001, substanceData=Chemical.Substances.Oxygen_aqueous(), - use_mass_start=false) "Free dissolved O2 in water at 0degC" - annotation (Placement(transformation(extent={{116,-34},{136,-14}}))); - Components.Substance water_0(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + use_mass_start=false) "Free dissolved O2 in water at 0degC" annotation (Placement(transformation(extent={{136,-34},{116,-14}}))); + Boundaries.Substance water_0(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{126,-70},{146,-50}}))); - Sources.ExternalIdealGasSubstance CO2_g_0( + Boundaries.ExternalIdealGasSubstance CO2_g_0( substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure=system.p_ambient, - PartialPressure(displayUnit="mmHg") = 5332.8954966, - Temperature=273.15) - annotation (Placement(transformation(extent={{74,68},{94,88}}))); - Sources.ExternalIdealGasSubstance O2_g_0( + PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{74,68},{94,88}}))); + Boundaries.ExternalIdealGasSubstance O2_g_0( substanceData=Chemical.Substances.Oxygen_gas(), - TotalPressure=system.p_ambient, - PartialPressure(displayUnit="mmHg") = 12665.626804425, - Temperature=273.15) - annotation (Placement(transformation(extent={{112,68},{132,88}}))); + PartialPressure(displayUnit="mmHg") = 12665.626804425) annotation (Placement(transformation(extent={{112,68},{132,88}}))); inner Modelica.Fluid.System system(p_ambient=100000) annotation (Placement(transformation(extent={{-70,-98},{-50,-78}}))); Real kH_CO2_25, kH_O2_25; @@ -730,68 +663,85 @@ extends Modelica.Icons.ExamplesPackage; // kH_CO2_25 = CO2_25.x / CO2_g_25.x; // kH_CO2_25 = CO2_25.x / CO2_g_25.x; - connect(CO2_g_25.port_a, CO2_dissolutionP.gas_port) annotation (Line( - points={{-134,84},{-128,84},{-128,62}}, - color={158,66,200}, - thickness=1)); - connect(CO2_dissolutionP.liquid_port, CO2_25.port_a) annotation (Line( - points={{-128,42},{-128,-16},{-130,-16}}, - color={158,66,200}, - thickness=1)); - connect(CO2_dissolutionE.liquid_port, CO2_37.port_a) annotation (Line( - points={{-16,42},{-16,-24},{-22,-24}}, - color={158,66,200}, - thickness=1)); - connect(O2_g_25.port_a, O2_dissolutionP.gas_port) annotation (Line( - points={{-94,84},{-90,84},{-90,62}}, - color={158,66,200}, - thickness=1)); - connect(O2_dissolutionP.liquid_port, O2_25.port_a) annotation (Line( - points={{-90,42},{-90,-14},{-94,-14},{-94,-16}}, - color={158,66,200}, - thickness=1)); connect(CO2_25.solution, water_solution_25degC.solution) annotation (Line( - points={{-146,-26},{-146,-77.1},{-86.4,-77.1}}, + points={{-134,-26},{-134,-77.1},{-86.4,-77.1}}, color={127,127,0})); connect(O2_25.solution, water_solution_25degC.solution) annotation (Line( - points={{-110,-26},{-110,-77.1},{-86.4,-77.1}}, - color={127,127,0})); + points={{-98,-26},{-98,-77.1},{-86.4,-77.1}}, color={127,127,0})); connect(CO2_37.solution, water_solution_37degC.solution) annotation (Line( - points={{-38,-34},{-38,-79.08},{23.2,-79.08}}, + points={{-26,-34},{-26,-79.08},{23.2,-79.08}}, color={127,127,0})); - connect(O2_dissolutionE_NIST.liquid_port, O2_37.port_a) annotation (Line( - points={{28,42},{28,-24},{18,-24}}, - color={158,66,200}, - thickness=1)); connect(O2_37.solution, water_solution_37degC.solution) annotation (Line( - points={{2,-34},{2,-79.08},{23.2,-79.08}}, color={127,127,0})); + points={{14,-34},{14,-79.08},{23.2,-79.08}}, color={127,127,0})); connect(water_25.solution, water_solution_25degC.solution) annotation (Line( points={{-96,-68},{-96,-77.1},{-86.4,-77.1}}, color={127,127,0})); connect(water_37.solution, water_solution_37degC.solution) annotation (Line( points={{12,-70},{12,-79.08},{23.2,-79.08}}, color={127,127,0})); - connect(CO2_g_37.port_a, CO2_dissolutionE.gas_port) - annotation (Line(points={{-24,78},{-16,78},{-16,62}}, - color={158,66,200})); - connect(O2_g_37.port_a, O2_dissolutionE_NIST.gas_port) - annotation (Line(points={{14,78},{28,78},{28,62}}, color={158,66,200})); - connect(CO2_dissolutionE1.liquid_port, CO2_0.port_a) annotation (Line( - points={{102,42},{102,-24},{96,-24}}, - color={158,66,200}, - thickness=1)); connect(CO2_0.solution, water_solution_37degC1.solution) annotation (Line( - points={{80,-34},{80,-79.08},{141.2,-79.08}}, color={127,127,0})); - connect(O2_dissolutionE_NIST1.liquid_port, O2_0.port_a) annotation (Line( - points={{146,42},{146,-24},{136,-24}}, - color={158,66,200}, - thickness=1)); + points={{92,-34},{92,-79.08},{141.2,-79.08}}, color={127,127,0})); connect(O2_0.solution, water_solution_37degC1.solution) annotation (Line( - points={{120,-34},{120,-79.08},{141.2,-79.08}}, color={127,127,0})); + points={{132,-34},{132,-79.08},{141.2,-79.08}}, color={127,127,0})); connect(water_0.solution, water_solution_37degC1.solution) annotation (Line( points={{130,-70},{130,-79.08},{141.2,-79.08}}, color={127,127,0})); - connect(CO2_g_0.port_a, CO2_dissolutionE1.gas_port) annotation (Line(points={{94,78}, - {102,78},{102,62}}, color={158,66,200})); - connect(O2_g_0.port_a, O2_dissolutionE_NIST1.gas_port) annotation (Line( - points={{132,78},{146,78},{146,62}}, color={158,66,200})); + connect(CO2_dissolutionP.outlet, CO2_25.inlet) annotation (Line( + points={{-128,42},{-128,-16},{-130,-16}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_dissolutionP.outlet, O2_25.inlet) annotation (Line( + points={{-90,42},{-90,-16},{-94,-16}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_dissolutionE.outlet, CO2_37.inlet) + annotation (Line( + points={{-16,42},{-18,42},{-18,-24},{-22,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_dissolutionE_NIST.outlet, O2_37.inlet) annotation (Line( + points={{28,42},{28,-24},{18,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_dissolutionE1.outlet, CO2_0.inlet) + annotation (Line( + points={{102,42},{104,42},{104,-24},{96,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_dissolutionE_NIST1.outlet, O2_0.inlet) + annotation (Line( + points={{146,42},{148,42},{148,-24},{136,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_g_25.outlet, CO2_dissolutionP.inlet) annotation (Line( + points={{-134,84},{-128,84},{-128,62}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_g_25.outlet, O2_dissolutionP.inlet) annotation (Line( + points={{-94,84},{-90,84},{-90,62}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_g_37.outlet, CO2_dissolutionE.inlet) annotation (Line( + points={{-24,78},{-16,78},{-16,62}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_g_37.outlet, O2_dissolutionE_NIST.inlet) annotation (Line( + points={{14,78},{28,78},{28,62}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_g_0.outlet, CO2_dissolutionE1.inlet) annotation (Line( + points={{94,78},{102,78},{102,62}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_g_0.outlet, O2_dissolutionE_NIST1.inlet) annotation (Line( + points={{132,78},{146,78},{146,62}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_g_25.solution, water_solution_25degC.solution) + annotation (Line(points={{-150,74},{-150,70},{-156,70},{-156,-78},{-122,-78},{-122,-77.1},{-86.4,-77.1}}, color={127,127,0})); + connect(O2_g_25.solution, water_solution_25degC.solution) + annotation (Line(points={{-110,74},{-110,68},{-156,68},{-156,-78},{-122,-78},{-122,-77.1},{-86.4,-77.1}}, color={127,127,0})); + connect(CO2_g_37.solution, water_solution_37degC.solution) annotation (Line(points={{-40,68},{-46,68},{-46,-79.08},{23.2,-79.08}}, color={127,127,0})); + connect(O2_g_37.solution, water_solution_37degC.solution) annotation (Line(points={{-2,68},{-46,68},{-46,-79.08},{23.2,-79.08}}, color={127,127,0})); + connect(CO2_g_0.solution, water_solution_37degC1.solution) annotation (Line(points={{78,68},{70,68},{70,-79.08},{141.2,-79.08}}, color={127,127,0})); + connect(O2_g_0.solution, water_solution_37degC1.solution) annotation (Line(points={{116,68},{70,68},{70,-79.08},{141.2,-79.08}}, color={127,127,0})); annotation ( experiment(StopTime=1e-005), Documentation(info=" @@ -842,103 +792,70 @@ extends Modelica.Icons.ExamplesPackage; //(amountOfSolution_start=52.3) Chemical.Solution red_cells annotation (Placement(transformation(extent={{8,-78},{102,14}}))); //(amountOfSolution_start=39.7) - Chemical.Components.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + Chemical.Processes.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, - Chemical.Components.Substance CO2_unbound_plasma( + Chemical.Boundaries.Substance CO2_unbound_plasma( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) "Free dissolved CO2 in blood plasma" annotation (Placement(transformation(extent={{-90,-24},{-70,-4}}))); - Chemical.Components.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-34,44},{-14,64}}))); - - Chemical.Sources.ExternalIdealGasSubstance O2_g_n1( - substanceData=Chemical.Substances.Oxygen_gas(), - PartialPressure=12665.626804425, - TotalPressure=system.p_ambient) annotation (Placement(transformation(extent={{22,76},{42,96}}))); - Chemical.Components.Substance O2_unbound_plasma( + use_mass_start=false) "Free dissolved CO2 in blood plasma" annotation (Placement(transformation(extent={{-70,-26},{-90,-6}}))); + Chemical.Processes.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-34,44},{-14,64}}))); + + Chemical.Boundaries.ExternalIdealGasSubstance O2_g_n1( + substanceData=Chemical.Substances.Oxygen_gas(), PartialPressure=12665.626804425) + annotation (Placement(transformation(extent={{22,78},{42,98}}))); + Chemical.Boundaries.Substance O2_unbound_plasma( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.0001, substanceData=Chemical.Substances.Oxygen_aqueous(), - use_mass_start=false) "Free dissolved O2 in blood plasma" annotation (Placement(transformation(extent={{-50,-26},{-30,-6}}))); - Chemical.Components.GasSolubility CO2_dissolutionE annotation (Placement(transformation(extent={{36,44},{56,64}}))); + use_mass_start=false) "Free dissolved O2 in blood plasma" annotation (Placement(transformation(extent={{-30,-28},{-50,-8}}))); + Chemical.Processes.GasSolubility CO2_dissolutionE annotation (Placement(transformation(extent={{36,44},{56,64}}))); - Chemical.Sources.ExternalIdealGasSubstance CO2_g_n2( + Chemical.Boundaries.ExternalIdealGasSubstance CO2_g_n2( substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure=system.p_ambient, PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{-58,78},{-38,98}}))); - Chemical.Components.Substance CO2_unbound_erythrocyte( + Chemical.Boundaries.Substance CO2_unbound_erythrocyte( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) "Free dissolved CO2 in red cells" annotation (Placement(transformation(extent={{18,-32},{38,-12}}))); + use_mass_start=false) "Free dissolved CO2 in red cells" annotation (Placement(transformation(extent={{38,-34},{18,-14}}))); - Chemical.Components.GasSolubility O2_dissolutionE_NIST annotation (Placement(transformation(extent={{78,44},{98,64}}))); - Chemical.Components.Substance O2_unbound_erythrocyte_NIST( + Chemical.Processes.GasSolubility O2_dissolutionE_NIST annotation (Placement(transformation(extent={{78,44},{98,64}}))); + Chemical.Boundaries.Substance O2_unbound_erythrocyte_NIST( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.0001, substanceData=Chemical.Substances.Oxygen_aqueous(), - use_mass_start=false) "Free dissolved O2 in red cells" annotation (Placement(transformation(extent={{58,-32},{78,-12}}))); - Components.Substance water_plasma(substanceData= - Chemical.Substances.Water_liquid(), mass_start=0.82) + use_mass_start=false) "Free dissolved O2 in red cells" annotation (Placement(transformation(extent={{78,-32},{58,-12}}))); + Boundaries.Substance water_plasma(substanceData=Chemical.Substances.Water_liquid(), mass_start=0.82) annotation (Placement(transformation(extent={{-40,-66},{-20,-46}}))); - Components.Substance water(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance water(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{68,-68},{88,-48}}))); inner Modelica.Fluid.System system(p_ambient(displayUnit="mmHg")= 101325.0144354, T_ambient=310.15) annotation (Placement(transformation(extent={{-10,-96},{10,-76}}))); - Components.Substance water_plasma1(mass_start=0.18, substanceData= - Chemical.Interfaces.Incompressible.SubstanceData(MolarWeight=1/0.627)) + Boundaries.Substance water_plasma1(mass_start=0.18, substanceData=Chemical.Interfaces.Incompressible.SubstanceData(MolarWeight=1/0.627)) annotation (Placement(transformation(extent={{-76,-66},{-56,-46}}))); equation - connect(CO2_g_n2.port_a, CO2_dissolutionP.gas_port) annotation (Line( - points={{-38,88},{-26,88},{-26,72},{-68,72},{-68,64}}, - color={158,66,200}, - thickness=1)); - connect(CO2_g_n2.port_a, CO2_dissolutionE.gas_port) annotation (Line( - points={{-38,88},{-26,88},{-26,72},{46,72},{46,64}}, - color={158,66,200}, - thickness=1)); - connect(CO2_dissolutionP.liquid_port, CO2_unbound_plasma.port_a) - annotation (Line( - points={{-68,44},{-68,-14},{-70,-14}}, - color={158,66,200}, - thickness=1)); - connect(CO2_dissolutionE.liquid_port, CO2_unbound_erythrocyte.port_a) - annotation (Line( - points={{46,44},{46,-22},{38,-22}}, - color={158,66,200}, - thickness=1)); - connect(O2_g_n1.port_a, O2_dissolutionP.gas_port) annotation (Line( - points={{42,86},{66,86},{66,70},{-24,70},{-24,64}}, - color={158,66,200}, - thickness=1)); - connect(O2_dissolutionP.liquid_port, O2_unbound_plasma.port_a) annotation ( - Line( - points={{-24,44},{-24,-16},{-30,-16}}, - color={158,66,200}, - thickness=1)); connect(CO2_unbound_plasma.solution, blood_plasma.solution) annotation ( Line( - points={{-86,-24},{-86,-75.1},{-26.4,-75.1}}, + points={{-74,-26},{-74,-75.1},{-26.4,-75.1}}, color={127,127,0})); connect(O2_unbound_plasma.solution, blood_plasma.solution) annotation (Line( - points={{-46,-26},{-46,-75.1},{-26.4,-75.1}}, + points={{-34,-28},{-34,-75.1},{-26.4,-75.1}}, color={127,127,0})); connect(CO2_unbound_erythrocyte.solution, red_cells.solution) annotation ( Line( - points={{22,-32},{22,-77.08},{83.2,-77.08}}, + points={{34,-34},{34,-77.08},{83.2,-77.08}}, color={127,127,0})); - connect(O2_g_n1.port_a, O2_dissolutionE_NIST.gas_port) annotation (Line( - points={{42,86},{66,86},{66,70},{88,70},{88,64}}, - color={158,66,200}, - thickness=1)); - connect(O2_dissolutionE_NIST.liquid_port, O2_unbound_erythrocyte_NIST.port_a) - annotation (Line( - points={{88,44},{88,-22},{78,-22}}, - color={158,66,200}, - thickness=1)); connect(O2_unbound_erythrocyte_NIST.solution, red_cells.solution) annotation (Line( - points={{62,-32},{62,-77.08},{83.2,-77.08}}, + points={{74,-32},{74,-77.08},{83.2,-77.08}}, color={127,127,0})); connect(water_plasma.solution, blood_plasma.solution) annotation (Line(points= {{-36,-66},{-36,-75.1},{-26.4,-75.1}}, color={127,127,0})); @@ -946,6 +863,48 @@ extends Modelica.Icons.ExamplesPackage; {72,-77.08},{83.2,-77.08}}, color={127,127,0})); connect(water_plasma1.solution, blood_plasma.solution) annotation (Line( points={{-72,-66},{-72,-76},{-26.4,-75.1}}, color={127,127,0})); + connect(CO2_g_n2.solution, blood_plasma.solution) annotation (Line(points={{-54,78},{-96,78},{-96,-75.1},{-26.4,-75.1}}, color={127,127,0})); + connect(O2_g_n1.solution, red_cells.solution) annotation (Line(points={{26,78},{12,78},{12,-77.08},{83.2,-77.08}}, color={127,127,0})); + connect(CO2_g_n2.outlet, CO2_dissolutionP.inlet) + annotation (Line( + points={{-38,88},{-28,88},{-28,70},{-68,70},{-68,64}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_g_n2.outlet, CO2_dissolutionE.inlet) + annotation (Line( + points={{-38,88},{-28,88},{-28,70},{46,70},{46,64}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_g_n1.outlet, O2_dissolutionP.inlet) + annotation (Line( + points={{42,88},{52,88},{52,74},{-24,74},{-24,64}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_g_n1.outlet, O2_dissolutionE_NIST.inlet) + annotation (Line( + points={{42,88},{52,88},{52,74},{88,74},{88,64}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_dissolutionE.outlet, CO2_unbound_erythrocyte.inlet) + annotation (Line( + points={{46,44},{48,44},{48,-24},{38,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_dissolutionP.outlet, O2_unbound_plasma.inlet) + annotation (Line( + points={{-24,44},{-24,-18},{-30,-18}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_dissolutionP.outlet, CO2_unbound_plasma.inlet) + annotation (Line( + points={{-68,44},{-66,44},{-66,-16},{-70,-16}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_dissolutionE_NIST.outlet, O2_unbound_erythrocyte_NIST.inlet) + annotation (Line( + points={{88,44},{90,44},{90,-22},{78,-22}}, + color={158,66,200}, + thickness=0.5)); annotation ( experiment(StopTime=1e-005), Documentation(info=" @@ -964,68 +923,72 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution blood_plasma annotation (Placement(transformation(extent={{-100,-76},{-8,14}}))); //(amountOfSolution_start=52.3) //(amountOfSolution_start=39.7) - Chemical.Components.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + Chemical.Processes.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, - Chemical.Components.Substance CO2_unbound_plasma( + Chemical.Boundaries.Substance CO2_unbound_plasma( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) "Free dissolved CO2 in blood plasma" annotation (Placement(transformation(extent={{-90,-24},{-70,-4}}))); - Chemical.Components.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-34,44},{-14,64}}))); - - Chemical.Sources.ExternalIdealGasSubstance O2_g_n1( - substanceData=Chemical.Substances.Oxygen_gas(), - PartialPressure=12665.626804425, - TotalPressure=system.p_ambient) annotation (Placement(transformation(extent={{22,76},{42,96}}))); - Chemical.Components.Substance O2_unbound_plasma( + use_mass_start=false) "Free dissolved CO2 in blood plasma" annotation (Placement(transformation(extent={{-70,-24},{-90,-4}}))); + Chemical.Processes.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-34,44},{-14,64}}))); + + Chemical.Boundaries.ExternalIdealGasSubstance O2_g_n1( + substanceData=Chemical.Substances.Oxygen_gas(), PartialPressure=12665.626804425) + annotation (Placement(transformation(extent={{22,76},{42,96}}))); + Chemical.Boundaries.Substance O2_unbound_plasma( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 0.0001, substanceData=Chemical.Substances.Oxygen_aqueous(), - use_mass_start=false) "Free dissolved O2 in blood plasma" annotation (Placement(transformation(extent={{-50,-26},{-30,-6}}))); + use_mass_start=false) "Free dissolved O2 in blood plasma" annotation (Placement(transformation(extent={{-30,-26},{-50,-6}}))); - Chemical.Sources.ExternalIdealGasSubstance CO2_g_n2( + Chemical.Boundaries.ExternalIdealGasSubstance CO2_g_n2( substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure=system.p_ambient, PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{-58,78},{-38,98}}))); - Components.Substance water(substanceData=Chemical.Substances.Water_liquid(), - mass_start=0.82) + Boundaries.Substance water(substanceData=Chemical.Substances.Water_liquid(), mass_start=0.82) annotation (Placement(transformation(extent={{-40,-66},{-20,-46}}))); inner Modelica.Fluid.System system(p_ambient(displayUnit="mmHg")= 101325.0144354, T_ambient=310.15) annotation (Placement(transformation(extent={{-10,-96},{10,-76}}))); - Components.Substance others(mass_start=0.18, substanceData= - Chemical.Interfaces.Incompressible.SubstanceData(MolarWeight=1/0.627)) + Boundaries.Substance others(mass_start=0.18, substanceData=Chemical.Interfaces.Incompressible.SubstanceData(MolarWeight=1/0.627)) annotation (Placement(transformation(extent={{-76,-66},{-56,-46}}))); equation - connect(CO2_g_n2.port_a, CO2_dissolutionP.gas_port) annotation (Line( - points={{-38,88},{-26,88},{-26,72},{-68,72},{-68,64}}, - color={158,66,200}, - thickness=1)); - connect(CO2_dissolutionP.liquid_port, CO2_unbound_plasma.port_a) - annotation (Line( - points={{-68,44},{-68,-14},{-70,-14}}, - color={158,66,200}, - thickness=1)); - connect(O2_g_n1.port_a, O2_dissolutionP.gas_port) annotation (Line( - points={{42,86},{66,86},{66,70},{-24,70},{-24,64}}, - color={158,66,200}, - thickness=1)); - connect(O2_dissolutionP.liquid_port, O2_unbound_plasma.port_a) annotation ( - Line( - points={{-24,44},{-24,-16},{-30,-16}}, - color={158,66,200}, - thickness=1)); connect(CO2_unbound_plasma.solution, blood_plasma.solution) annotation ( Line( - points={{-86,-24},{-86,-75.1},{-26.4,-75.1}}, + points={{-74,-24},{-74,-75.1},{-26.4,-75.1}}, color={127,127,0})); connect(O2_unbound_plasma.solution, blood_plasma.solution) annotation (Line( - points={{-46,-26},{-46,-75.1},{-26.4,-75.1}}, + points={{-34,-26},{-34,-75.1},{-26.4,-75.1}}, color={127,127,0})); connect(water.solution, blood_plasma.solution) annotation (Line(points={{-36, -66},{-36,-75.1},{-26.4,-75.1}}, color={127,127,0})); connect(others.solution, blood_plasma.solution) annotation (Line(points={{ -72,-66},{-72,-76},{-26.4,-75.1}}, color={127,127,0})); + connect(CO2_g_n2.solution, blood_plasma.solution) annotation (Line(points={{-54,78},{14,78},{14,-68},{-26.4,-68},{-26.4,-75.1}}, color={127,127,0})); + connect(O2_g_n1.solution, blood_plasma.solution) annotation (Line(points={{26,76},{14,76},{14,-68},{-26.4,-68},{-26.4,-75.1}}, color={127,127,0})); + connect(CO2_g_n2.outlet, CO2_dissolutionP.inlet) + annotation (Line( + points={{-38,88},{-36,88},{-36,70},{-68,70},{-68,64}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_g_n1.outlet, O2_dissolutionP.inlet) + annotation (Line( + points={{42,86},{52,86},{52,72},{-24,72},{-24,64}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_dissolutionP.outlet, CO2_unbound_plasma.inlet) + annotation (Line( + points={{-68,44},{-66,44},{-66,-14},{-70,-14}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_dissolutionP.outlet, O2_unbound_plasma.inlet) + annotation (Line( + points={{-24,44},{-24,-16},{-30,-16}}, + color={158,66,200}, + thickness=0.5)); annotation ( experiment(StopTime=1e-005), Documentation(info=" @@ -1044,11 +1007,13 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); //The huge negative Gibbs energy of the product will make the second reaction almost irreversible (e.g. K=exp(50)) - Chemical.Components.Substance P( + Chemical.Boundaries.Substance P( + useInlet=true, + useOutlet=false, substanceData(DfG=-Modelica.Constants.R*298.15*50), use_mass_start=false, - amountOfSubstance_start=1e-8) annotation (Placement(transformation(extent={{92,-12},{72,8}}))); - Chemical.Components.Substance S(use_mass_start=false, amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-92,-14},{-72,6}}))); + amountOfSubstance_start=1e-8) annotation (Placement(transformation(extent={{72,-12},{92,8}}))); + Chemical.Boundaries.Substance S(use_mass_start=false, amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-92,-14},{-72,6}}))); parameter Modelica.Units.SI.AmountOfSubstance tE=1e-6 "Total amount of enzyme"; @@ -1060,44 +1025,30 @@ extends Modelica.Icons.ExamplesPackage; parameter Modelica.Units.SI.MolarFlowRate Vmax=1e-5*k_cat "Maximal molar flow"; - Chemical.Components.Substance ES( + Chemical.Boundaries.Substance ES( + useInlet=true, substanceData(DfG=-Modelica.Constants.R*298.15*log(2/Km)), use_mass_start=false, amountOfSubstance_start=tE/2) annotation (Placement(transformation(extent={{-12,-10},{8,10}}))); - Chemical.Components.Substance E(use_mass_start=false, amountOfSubstance_start=tE/2) annotation (Placement(transformation(extent={{-10,38},{10,58}}))); - Chemical.Components.Reaction chemicalReaction( - nS=2, + Chemical.Boundaries.Substance E( + useInlet=true, use_mass_start=false, amountOfSubstance_start=tE/2) + annotation (Placement(transformation(extent={{10,36},{-10,56}}))); + Chemical.Processes.Reaction chemicalReaction( KC=Vmax/(2*Modelica.Constants.R*298.15*log(2)), + nS=2, nP=1) annotation (Placement(transformation(extent={{-42,-10},{-22,10}}))); - Chemical.Components.Reaction chemicalReaction1( - nP=2, + Chemical.Processes.Reaction chemicalReaction1( KC=Vmax/(2*Modelica.Constants.R*298.15*(50 - log(2))), - nS=1) annotation (Placement(transformation(extent={{24,-10},{44,10}}))); + nS=1, + nP=2) annotation (Placement(transformation(extent={{24,-10},{44,10}}))); - Components.Substance liquidWater(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{42,-80},{62,-60}}))); equation //Michaelis-Menton: v=((E.q_out.conc + ES.q_out.conc)*k_cat)*S.concentration/(Km+S.concentration); - connect(S.port_a, chemicalReaction.substrates[1]) annotation (Line( - points={{-72,-4},{-56,-4},{-56,-1},{-42,-1}}, - color={158,66,200}, - thickness=1)); - connect(E.port_a, chemicalReaction.substrates[2]) annotation (Line( - points={{10,48},{-52,48},{-52,1},{-42,1}}, - color={158,66,200}, - thickness=1)); - connect(E.port_a, chemicalReaction1.products[2]) annotation (Line( - points={{10,48},{54,48},{54,1},{44,1}}, - color={158,66,200}, - thickness=1)); - connect(chemicalReaction1.products[1], P.port_a) annotation (Line( - points={{44,-1},{58,-1},{58,-2},{72,-2}}, - color={158,66,200}, - thickness=1)); connect(E.solution, solution.solution) annotation (Line( - points={{-6,38},{-8,38},{-8,-98},{60,-98}}, + points={{6,36},{-8,36},{-8,-98},{60,-98}}, color={127,127,0})); connect(ES.solution, solution.solution) annotation (Line(points={{-8,-10},{-8,-98},{60,-98}}, color={127,127,0})); @@ -1106,14 +1057,37 @@ extends Modelica.Icons.ExamplesPackage; points={{-88,-14},{-88,-56},{-8,-56},{-8,-98},{60,-98}}, color={127,127,0})); connect(P.solution, solution.solution) annotation (Line( - points={{88,-12},{88,-98},{60,-98}}, + points={{76,-12},{76,-98},{60,-98}}, color={127,127,0})); connect(liquidWater.solution, solution.solution) annotation (Line(points={{ 46,-80},{46,-98},{60,-98}}, color={127,127,0})); - connect(chemicalReaction.products[1], ES.port_a) - annotation (Line(points={{-22,0},{8,0}}, color={158,66,200})); - connect(ES.port_a, chemicalReaction1.substrates[1]) - annotation (Line(points={{8,0},{24,0}}, color={158,66,200})); + connect(S.outlet, chemicalReaction.substrates[1]) + annotation (Line( + points={{-72,-4},{-50,-4},{-50,-0.25},{-42,-0.25}}, + color={158,66,200}, + thickness=0.5)); + connect(E.outlet, chemicalReaction.substrates[2]) + annotation (Line( + points={{-10,46},{-54,46},{-54,0.25},{-42,0.25}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction.products[1], ES.inlet) annotation (Line( + points={{-22,0},{-12,0}}, + color={158,66,200}, + thickness=0.5)); + connect(ES.outlet, chemicalReaction1.substrates[1]) annotation (Line( + points={{8,0},{24,0}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction1.products[1], E.inlet) + annotation (Line( + points={{44,-0.25},{52,-0.25},{52,46},{10,46}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction1.products[2], P.inlet) annotation (Line( + points={{44,0.25},{72,0.25},{72,-2}}, + color={158,66,200}, + thickness=0.5)); annotation ( Documentation(revisions="

2015-2018

Marek Matejak, Charles University, Prague, Czech Republic

@@ -1160,7 +1134,8 @@ extends Modelica.Icons.ExamplesPackage;

The equality is the equation of the equilibrium: xP*xE/xES = exp((- uP° - uE° + uES° )/(R*T)) = exp((- uP° - R*T*ln(2/x(Km))/(R*T))

If the equilibrium of the reaction is reached only by forward rate then xP*xE/xES must be less than the dissociation constant.

"), - experiment(StopTime=199000, __Dymola_Algorithm="Dassl")); + experiment(StopTime=76000, __Dymola_Algorithm="Dassl"), + __Dymola_experimentSetupOutput); end EnzymeKinetics; model ElectrochemicalCell @@ -1168,81 +1143,63 @@ extends Modelica.Icons.ExamplesPackage; extends Modelica.Icons.Example; Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-88,-44},{-46,72}}))); - Chemical.Components.Substance Ag( + Chemical.Boundaries.Substance Ag( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Silver_solid(), use_mass_start=false, - amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-72,-30},{-52,-10}}))); + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-52,-30},{-72,-10}}))); Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{62,-50},{96,50}}))); Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-30,-60},{38,6}}))); - Chemical.Components.Substance Cl( + Chemical.Boundaries.Substance Cl( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Chloride_aqueous(), use_mass_start=false, - amountOfSubstance_start=12.39) annotation (Placement(transformation(extent={{0,-26},{-20,-6}}))); - Chemical.Components.Substance AgCl( + amountOfSubstance_start=12.39) annotation (Placement(transformation(extent={{-20,-26},{0,-6}}))); + Chemical.Boundaries.Substance AgCl( substanceData=Chemical.Substances.SilverChloride_solid(), use_mass_start=false, amountOfSubstance_start=1e-8) annotation (Placement(transformation(extent={{-76,4},{-56,24}}))); - Chemical.Sources.ExternalIdealGasSubstance H2( + Chemical.Boundaries.ExternalIdealGasSubstance H2( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Hydrogen_gas(), - PartialPressure=100000, - TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); - Chemical.Components.Substance H( + PartialPressure=100000) + annotation (Placement(transformation(extent={{44,32},{24,52}}))); + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=12.39) annotation (Placement(transformation(extent={{8,-26},{28,-6}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,64},{14,84}}))); - Chemical.Components.Reaction electrodeReaction( - nP=2, - p={2,2}, - nS=1) annotation (Placement(transformation( - extent={{-10,10},{10,-10}}, + Chemical.Processes.Reaction electrodeReaction( + s={2,2}, + nP=1, + nS=2) annotation (Placement(transformation( + extent={{10,10},{-10,-10}}, rotation=270, - origin={52,6}))); - Chemical.Components.Reaction electrodeReaction1(nS=2, nP=2) + origin={50,6}))); + Chemical.Processes.Reaction electrodeReaction1(nP=2, nS=2) annotation (Placement(transformation( - extent={{-10,10},{10,-10}}, + extent={{10,10},{-10,-10}}, rotation=90, origin={-40,0}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); + Chemical.Boundaries.ElectronTransfer electrone(useInlet=false, useOutlet=true) annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{84,-84},{104,-64}}))); - Components.Substance liquidWater(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{-6,-54},{14,-34}}))); + inner DropOfCommons dropOfCommons(L=1) annotation (Placement(transformation(extent={{-80,-82},{-60,-62}}))); equation - connect(Ag.port_a, electrodeReaction1.substrates[1]) annotation (Line( - points={{-52,-20},{-42,-20},{-42,-10},{-41,-10}}, - color={158,66,200}, - thickness=1)); - connect(Cl.port_a, electrodeReaction1.substrates[2]) annotation (Line( - points={{-20,-16},{-39,-16},{-39,-10}}, - color={158,66,200}, - thickness=1)); - connect(AgCl.port_a, electrodeReaction1.products[1]) annotation (Line( - points={{-56,14},{-41,14},{-41,10}}, - color={158,66,200}, - thickness=1)); - connect(H.port_a, electrodeReaction.products[1]) annotation (Line( - points={{28,-16},{53,-16},{53,-4}}, - color={158,66,200}, - thickness=1)); - connect(electrodeReaction.products[2], electrone1.port_a) annotation (Line( - points={{51,-4},{51,-16},{68,-16}}, - color={158,66,200}, - thickness=1)); - connect(electrodeReaction1.products[2], electrone.port_a) annotation (Line( - points={{-39,10},{-39,42},{-58,42}}, - color={158,66,200}, - thickness=1)); connect(Cl.solution, solution1.solution) annotation (Line( - points={{-4,-26},{-4,-30},{24.4,-30},{24.4,-59.34}}, + points={{-16,-26},{-16,-30},{24.4,-30},{24.4,-59.34}}, color={127,127,0})); connect(H.solution, solution1.solution) annotation (Line(points={{12,-26},{ 12,-30},{24.4,-30},{24.4,-59.34}}, @@ -1257,21 +1214,54 @@ extends Modelica.Icons.ExamplesPackage; points={{-72,4},{-74,4},{-74,-34},{-68,-34},{-68,-42.84},{-54.4,-42.84}}, color={127,127,0})); connect(Ag.solution, cathode.solution) annotation (Line( - points={{-68,-30},{-68,-42.84},{-54.4,-42.84}}, + points={{-56,-30},{-56,-42.84},{-54.4,-42.84}}, color={158,66,200})); connect(voltageSensor.p, electrone.pin) annotation (Line( - points={{-6,74},{-96,74},{-96,42},{-78,42}}, + points={{-6,74},{-96,74},{-96,51.8},{-68,51.8}}, color={0,0,255})); connect(voltageSensor.n, electrone1.pin) annotation (Line( - points={{14,74},{92,74},{92,-16},{88,-16}}, + points={{14,74},{92,74},{92,-6.2},{78,-6.2}}, color={0,0,255})); connect(electrone1.pin, ground.p) annotation (Line( - points={{88,-16},{92,-16},{92,-64},{94,-64}}, + points={{78,-6.2},{92,-6.2},{92,-64},{94,-64}}, color={0,0,255})); connect(liquidWater.solution, solution1.solution) annotation (Line(points={ {-2,-54},{-2,-59.34},{24.4,-59.34}}, color={127,127,0})); - connect(H2.port_a, electrodeReaction.substrates[1]) - annotation (Line(points={{44,42},{52,42},{52,16}}, color={158,66,200})); + connect(electrodeReaction.products[1], H2.inlet) annotation (Line( + points={{50,16},{50,42},{44,42}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone1.outlet, electrodeReaction.substrates[1]) + annotation (Line( + points={{68,-16},{50.25,-16},{50.25,-4}}, + color={158,66,200}, + thickness=0.5)); + connect(H.outlet, electrodeReaction.substrates[2]) + annotation (Line( + points={{28,-16},{49.75,-16},{49.75,-4}}, + color={158,66,200}, + thickness=0.5)); + connect(H2.solution, solution1.solution) annotation (Line(points={{40,32},{40,-59.34},{24.4,-59.34}}, color={127,127,0})); + connect(Ag.inlet, electrodeReaction1.products[1]) + annotation (Line( + points={{-52,-20},{-40.25,-20},{-40.25,-10}}, + color={158,66,200}, + thickness=0.5)); + connect(Cl.inlet, electrodeReaction1.products[2]) + annotation (Line( + points={{-20,-16},{-39.75,-16},{-39.75,-10}}, + color={158,66,200}, + thickness=0.5)); + connect(AgCl.outlet, electrodeReaction1.substrates[1]) + annotation (Line( + points={{-56,14},{-40.25,14},{-40.25,10}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone.outlet, electrodeReaction1.substrates[2]) + annotation (Line( + points={{-58,42},{-39.75,42},{-39.75,10}}, + color={158,66,200}, + thickness=0.5)); annotation ( experiment(StopTime=1), Documentation(revisions="

2015-2018

@@ -1289,53 +1279,60 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-26,-80},{2,20}}))); - Chemical.Components.Substance Pb( + Chemical.Boundaries.Substance Pb( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Lead_solid(), use_mass_start=false, - amountOfSubstance_start=50) annotation (Placement(transformation(extent={{50,-66},{30,-46}}))); - Chemical.Components.Substance HSO4( + amountOfSubstance_start=50) annotation (Placement(transformation(extent={{32,-66},{52,-46}}))); + Chemical.Boundaries.Substance HSO4( + useInlet=true, substanceData=Chemical.Substances.HydrogenSulfate_aqueous(), use_mass_start=false, amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-70},{-22,-50}}))); - Chemical.Components.Substance PbSO4_( + Chemical.Boundaries.Substance PbSO4_( amountOfSubstance_start(displayUnit="mol") = 0.001, substanceData=Chemical.Substances.LeadSulfate_solid(), - use_mass_start=false) annotation (Placement(transformation(extent={{52,-30},{32,-10}}))); - Chemical.Components.Substance H( + use_mass_start=false) annotation (Placement(transformation(extent={{48,-30},{28,-10}}))); + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, - amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-42},{-22,-22}}))); + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-40},{-22,-20}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-32,72},{-12,92}}))); - Chemical.Components.Reaction electrodeReaction( - nP=2, - nS=4, + Chemical.Processes.Reaction electrodeReaction( s={1,1,3,2}, - p={1,2}) annotation (Placement(transformation( + p={1,2}, + nS=4, + nP=2) annotation (Placement(transformation( extent={{-10,10},{10,-10}}, rotation=90, origin={-36,-14}))); - Chemical.Components.Reaction electrodeReaction1( - nS=2, - nP=3, - p={1,1,2}) annotation (Placement(transformation( + Chemical.Processes.Reaction electrodeReaction1( + s={1,1,2}, + nS=3, + nP=2) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, - rotation=90, + rotation=270, origin={14,-16}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{50,2},{30,22}}))); - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-72,-38},{-52,-18}}))); - Chemical.Components.Substance PbO2( + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{50,2},{30,22}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-72,-38},{-52,-18}}))); + Chemical.Boundaries.Substance PbO2( substanceData=Chemical.Substances.LeadDioxide_solid(), use_mass_start=false, amountOfSubstance_start=50) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-60,-58}))); - Components.Substance H2O(mass_start(displayUnit="g") = 0.114, substanceData= - Chemical.Substances.Water_liquid()) - annotation (Placement(transformation(extent={{-2,-8},{-22,12}}))); - Chemical.Components.Substance PbSO4( + Boundaries.Substance H2O( + useInlet=true, + useOutlet=false, mass_start(displayUnit="g") = 0.114, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-22,-6},{-2,14}}))); + Chemical.Boundaries.Substance PbSO4( + useInlet=true, + useOutlet=false, amountOfSubstance_start=0.001, substanceData=Chemical.Substances.LeadSulfate_solid(), - use_mass_start=false) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-60,6}))); + use_mass_start=false, + r(start=0)) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={-60,6}))); Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{16,30},{36,50}}))); @@ -1347,105 +1344,116 @@ extends Modelica.Icons.ExamplesPackage; Real density, molality, totalmolality, voltage; inner Modelica.Fluid.System system(T_ambient=299.15) annotation (Placement(transformation(extent={{62,64},{82,84}}))); + inner DropOfCommons dropOfCommons(L=1) annotation (Placement(transformation(extent={{70,-80},{90,-60}}))); equation density = solution1.solution.m/solution1.solution.V; totalmolality = solution1.solution.n/((H2O.x*solution1.solution.n)*H2O.substanceData.MolarWeight); molality = HSO4.x*solution1.solution.n/((H2O.x*solution1.solution.n)*H2O.substanceData.MolarWeight); voltage = voltageSensor.v; - connect(Pb.port_a, electrodeReaction1.substrates[1]) annotation (Line( - points={{30,-56},{13.5,-56},{13.5,-26},{15,-26}}, - color={158,66,200}, - thickness=0.5)); - connect(HSO4.port_a, electrodeReaction1.substrates[2]) annotation (Line( - points={{-22,-60},{13,-60},{13,-26}}, - color={158,66,200}, - thickness=0.5)); - connect(PbSO4_.port_a, electrodeReaction1.products[1]) annotation (Line( - points={{32,-20},{26,-20},{26,-2},{16,-2},{16,-6},{15.3333,-6}}, - color={158,66,200}, - thickness=0.5)); connect(HSO4.solution, solution1.solution) annotation (Line( points={{-6,-70},{-6,-70},{-6,-78},{-3.6,-78},{-3.6,-79}}, color={127,127,0})); - connect(H.solution, solution1.solution) annotation (Line(points={{-6,-42}, - {-6,-78},{-3.6,-78},{-3.6,-79}}, + connect(H.solution, solution1.solution) annotation (Line(points={{-6,-40},{-6,-78},{-3.6,-78},{-3.6,-79}}, color={127,127,0})); connect(H2O.solution, solution1.solution) annotation (Line( - points={{-6,-8},{-6,-79},{-3.6,-79}}, + points={{-18,-6},{-18,-79},{-3.6,-79}}, color={127,127,0})); - connect(electrodeReaction.products[1], PbSO4.port_a) annotation (Line( - points={{-37,-4},{-37,6},{-50,6}}, - color={158,66,200}, - thickness=0.5)); - connect(electrodeReaction.products[2], H2O.port_a) annotation (Line( - points={{-35,-4},{-35,2},{-22,2}}, - color={158,66,200}, - thickness=0.5)); - connect(PbO2.port_a, electrodeReaction.substrates[1]) annotation (Line( - points={{-50,-58},{-36,-58},{-36,-24},{-37.5,-24}}, - color={158,66,200}, - thickness=0.5)); - connect(HSO4.port_a, electrodeReaction.substrates[2]) annotation (Line( - points={{-22,-60},{-34,-60},{-34,-24},{-36.5,-24}}, - color={158,66,200}, - thickness=0.5)); - connect(H.port_a, electrodeReaction.substrates[3]) annotation (Line( - points={{-22,-32},{-32,-32},{-32,-24},{-35.5,-24}}, - color={158,66,200}, - thickness=0.5)); - connect(electrone1.port_a, electrodeReaction.substrates[4]) annotation (Line( - points={{-52,-28},{-38,-28},{-38,-24},{-34.5,-24}}, - color={158,66,200}, - thickness=0.5)); - connect(H.port_a, electrodeReaction1.products[2]) annotation (Line( - points={{-22,-32},{2,-32},{2,2},{12,2},{12,-6},{14,-6}}, - color={158,66,200}, - thickness=0.5)); - connect(electrone.port_a, electrodeReaction1.products[3]) annotation (Line( - points={{30,12},{14,12},{14,-6},{12.6667,-6}}, - color={158,66,200}, - thickness=0.5)); connect(Pb.solution, anode.solution) annotation (Line( - points={{46,-66},{46,-74.92},{51.2,-74.92}}, + points={{36,-66},{36,-74.92},{51.2,-74.92}}, color={127,127,0})); connect(PbSO4_.solution, anode.solution) annotation (Line( - points={{48,-30},{48,-74.92},{51.2,-74.92}}, + points={{44,-30},{44,-74.92},{51.2,-74.92}}, color={127,127,0})); connect(PbO2.solution, cathode.solution) annotation (Line( points={{-66,-68},{-66,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, color={127,127,0})); connect(electrone1.pin, voltageSensor.p) annotation (Line( - points={{-72,-28},{-82,-28},{-82,50},{-64,50},{-64,82},{-32,82}}, + points={{-62,-18.2},{-82,-18.2},{-82,50},{-64,50},{-64,82},{-32,82}}, color={0,0,255})); connect(electrone.pin, voltageSensor.n) annotation (Line( - points={{50,12},{50,50},{26,50},{26,82},{-12,82},{-12,82}}, + points={{40,21.8},{40,50},{26,50},{26,82},{-12,82},{-12,82}}, color={0,0,255})); connect(electrone.solution, anode.solution) annotation (Line( points={{46,2},{46,-74.92},{51.2,-74.92}}, color={127,127,0})); connect(electrone.pin, ground.p) annotation (Line( - points={{50,12},{50,50},{26,50}}, + points={{40,21.8},{40,50},{26,50}}, color={0,0,255})); connect(electrone1.pin, currentSensor.p) annotation (Line( - points={{-72,-28},{-82,-28},{-82,50},{-56,50}}, + points={{-62,-18.2},{-82,-18.2},{-82,50},{-56,50}}, color={0,0,255})); connect(currentSensor.n, resistor.p) annotation (Line( points={{-36,50},{-14,50}}, color={0,0,255})); connect(resistor.n, electrone.pin) annotation (Line( - points={{6,50},{50,50},{50,12}}, + points={{6,50},{40,50},{40,21.8}}, color={0,0,255})); connect(PbSO4.solution, cathode.solution) annotation (Line( - points={{-66,-4},{-66,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, + points={{-54,-4},{-54,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, color={127,127,0})); connect(electrone1.solution, cathode.solution) annotation (Line( points={{-68,-38},{-66,-38},{-66,-70},{-60,-70},{-60,-76.92},{-52.8, -76.92}}, color={127,127,0})); + connect(PbO2.outlet, electrodeReaction.substrates[1]) + annotation (Line( + points={{-50,-58},{-36,-58},{-36,-34},{-36.375,-34},{-36.375,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(HSO4.outlet, electrodeReaction.substrates[2]) + annotation (Line( + points={{-22,-60},{-36,-60},{-36,-34},{-36.125,-34},{-36.125,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(H.outlet, electrodeReaction.substrates[3]) + annotation (Line( + points={{-22,-30},{-35.875,-30},{-35.875,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone1.outlet, electrodeReaction.substrates[4]) + annotation (Line( + points={{-52,-28},{-35.625,-28},{-35.625,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction.products[1], PbSO4.inlet) + annotation (Line( + points={{-36.25,-4},{-36,-4},{-36,6},{-50,6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction.products[2], H2O.inlet) + annotation (Line( + points={{-35.75,-4},{-35.75,4},{-22,4}}, + color={158,66,200}, + thickness=0.5)); + connect(PbSO4_.outlet, electrodeReaction1.substrates[1]) + annotation (Line( + points={{28,-20},{22,-20},{22,2},{13.6667,2},{13.6667,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(H.outlet, electrodeReaction1.substrates[2]) + annotation (Line( + points={{-22,-30},{-22,-14},{6,-14},{6,2},{14,2},{14,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone.outlet, electrodeReaction1.substrates[3]) + annotation (Line( + points={{30,12},{14.3333,12},{14.3333,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction1.products[1], Pb.inlet) + annotation (Line( + points={{13.75,-26},{14,-26},{14,-56},{32,-56}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction1.products[2], HSO4.inlet) + annotation (Line( + points={{14.25,-26},{14.25,-60},{-2,-60}}, + color={158,66,200}, + thickness=0.5)); annotation ( - experiment(StopTime=47800, __Dymola_Algorithm="Dassl"), + experiment(StopTime=47600, __Dymola_Algorithm="Lsodar"), Documentation(revisions= "

2015-2018

@@ -1475,39 +1483,44 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution annotation (Placement(transformation(extent={{-72,2},{76,96}}))); Chemical.Solution solution1 annotation (Placement(transformation(extent={{-76,-98},{72,-4}}))); - Chemical.Components.Substance H3O( + Chemical.Boundaries.Substance H3O( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Hydronium_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10, - -10},{-10,10}}, origin={30,70}))); - Chemical.Components.Substance OH( + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={30,70}))); + Chemical.Boundaries.Substance OH( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Hydroxide_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10, - -10},{-10,10}}, origin={30,26}))); - Chemical.Components.Substance H2O(mass_start=1, substanceData= - Chemical.Substances.Water_liquid()) annotation (Placement( - transformation(extent={{-10,-10},{10,10}}, origin={-30,46}))); - Chemical.Components.Reaction waterDissociation( - KC=1e-3, nS=1, nP=2, s={2}) - annotation (Placement(transformation(extent={{-12,36},{8,56}}))); + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={30,26}))); + Chemical.Boundaries.Substance H2O(mass_start=1, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-30,46}))); + Chemical.Processes.Reaction waterDissociation( + KC=1e-3, + s={2}, + nS=1, + nP=2) annotation (Placement(transformation(extent={{-12,36},{8,56}}))); Real pH, pH3O; - Chemical.Components.Substance H_( + Chemical.Boundaries.Substance H_( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10, - -10},{-10,10}}, origin={28,-30}))); - Chemical.Components.Substance OH_( + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={28,-30}))); + Chemical.Boundaries.Substance OH_( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Hydroxide_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10, - -10},{-10,10}}, origin={28,-76}))); - Chemical.Components.Substance H2O_(mass_start=1, substanceData= - Chemical.Substances.Water_liquid()) annotation (Placement( - transformation(extent={{-10,-10},{10,10}}, origin={-32,-56}))); - Chemical.Components.Reaction waterDissociation_( - KC=1e-3, nS=1, nP=2) - annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={28,-76}))); + Chemical.Boundaries.Substance H2O_(mass_start=1, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-32,-56}))); + Chemical.Processes.Reaction waterDissociation_( + KC=1e-3, + nS=1, + nP=2) annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); inner Modelica.Fluid.System system(p_ambient=100000, T_ambient=298.15) annotation (Placement(transformation(extent={{-90,50},{-70,70}}))); @@ -1516,48 +1529,49 @@ extends Modelica.Icons.ExamplesPackage; pH = -log10( H_.a); - connect(OH.port_a, waterDissociation.products[1]) annotation (Line( - points={{20,26},{16,26},{16,45},{8,45}}, - color={158,66,200}, - thickness=1)); - connect(waterDissociation.products[2], H3O.port_a) annotation (Line( - points={{8,47},{16,47},{16,70},{20,70}}, - color={158,66,200}, - thickness=1)); - connect(H2O.port_a, waterDissociation.substrates[1]) annotation (Line( - points={{-20,46},{-12,46}}, - color={158,66,200}, - thickness=1)); - connect(OH_.port_a,waterDissociation_. products[1]) annotation (Line( - points={{18,-76},{14,-76},{14,-57},{6,-57}}, - color={158,66,200}, - thickness=1)); - connect(waterDissociation_.products[2], H_.port_a) annotation (Line( - points={{6,-55},{14,-55},{14,-30},{18,-30}}, - color={158,66,200}, - thickness=1)); - connect(H2O_.port_a,waterDissociation_. substrates[1]) annotation (Line( - points={{-22,-56},{-14,-56}}, - color={158,66,200}, - thickness=1)); connect(H2O.solution, solution.solution) annotation (Line( points={{-36,36},{46.4,36},{46.4,2.94}}, color={127,127,0})); connect(OH.solution, solution.solution) annotation (Line( - points={{36,16},{36,2.94},{46.4,2.94}}, + points={{24,16},{24,2.94},{46.4,2.94}}, color={127,127,0})); connect(H3O.solution, solution.solution) annotation (Line( - points={{36,60},{36,2.94},{46.4,2.94}}, + points={{24,60},{24,2.94},{46.4,2.94}}, color={127,127,0})); connect(H2O_.solution, solution1.solution) annotation (Line( points={{-38,-66},{42.4,-66},{42.4,-97.06}}, color={127,127,0})); connect(OH_.solution, solution1.solution) annotation (Line( - points={{34,-86},{34,-97.06},{42.4,-97.06}}, + points={{22,-86},{22,-97.06},{42.4,-97.06}}, color={127,127,0})); connect(H_.solution, solution1.solution) annotation (Line( - points={{34,-40},{34,-97.06},{42.4,-97.06}}, + points={{22,-40},{22,-97.06},{42.4,-97.06}}, color={127,127,0})); + connect(H2O.outlet, waterDissociation.substrates[1]) annotation (Line( + points={{-20,46},{-12,46}}, + color={158,66,200}, + thickness=0.5)); + connect(waterDissociation.products[1], H3O.inlet) annotation (Line( + points={{8,45.75},{8,70},{20,70}}, + color={158,66,200}, + thickness=0.5)); + connect(waterDissociation.products[2], OH.inlet) annotation (Line( + points={{8,46.25},{8,26},{20,26}}, + color={158,66,200}, + thickness=0.5)); + connect(H2O_.outlet, waterDissociation_.substrates[1]) annotation (Line( + points={{-22,-56},{-14,-56}}, + color={158,66,200}, + thickness=0.5)); + connect(waterDissociation_.products[1], H_.inlet) annotation (Line( + points={{6,-56.25},{6,-30},{18,-30}}, + color={158,66,200}, + thickness=0.5)); + connect(waterDissociation_.products[2], OH_.inlet) + annotation (Line( + points={{6,-55.75},{6,-76},{18,-76}}, + color={158,66,200}, + thickness=0.5)); annotation ( Documentation(info="

Self-ionization of water.

Ions difference (SID) in water causes the acidity/basicity, where pH = -log10(aH+). An activity of hydrogen ions aH+ is approximated with concentration (mol/l) of the oxonium cations H3O+.

@@ -1576,102 +1590,128 @@ extends Modelica.Icons.ExamplesPackage; parameter Real KC = 1e-3; Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,46}}))); - Chemical.Components.Substance HCO3( + Chemical.Boundaries.Substance HCO3( + useInlet=true, + useOutlet=false, amountOfSubstance_start(displayUnit="mmol") = 1e-08, substanceData=Chemical.Substances.Bicarbonate_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-16,-4},{4,16}}))); - Chemical.Components.Reaction HendersonHasselbalch( - KC=1e-4*KC, nP=2, nS=2, - useKineticsInput=false) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" - annotation (Placement(transformation(extent={{-48,-6},{-28,14}}))); - Chemical.Sources.ExternalIdealGasSubstance CO2_gas( + use_mass_start=false) annotation (Placement(transformation(extent={{-16,-4},{4,16}}))); + Chemical.Processes.Reaction HendersonHasselbalch( + KC=1e-4*KC, + nS=2, + useKineticsInput=false, + nP=2) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-48,-6},{-28,14}}))); + Chemical.Boundaries.ExternalIdealGasSubstance CO2_gas( substanceData=Chemical.Substances.CarbonDioxide_gas(), - PartialPressure(displayUnit="mmHg") = 5332.8954966, - TotalPressure(displayUnit="mmHg") = 101325.0144354) annotation ( - Placement(transformation( + PartialPressure(displayUnit="mmHg") = 5332.8954966) + annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={-60,86}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10, - -10},{10,10}}, origin={10,-30}))); - Chemical.Components.GasSolubility gasSolubility(KC=KC) - annotation (Placement(transformation(extent={{-70,36},{-50,56}}))); + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={10,-30}))); + Chemical.Processes.GasSolubility gasSolubility(KC=KC) annotation (Placement(transformation(extent={{-70,36},{-50,56}}))); /*(C=2400, kH_T0( displayUnit="(mmol/l)/kPa at 25degC") = 0.81805576878885)*/ - Chemical.Components.Substance CO2_liquid( + Chemical.Boundaries.Substance CO2_liquid( + useInlet=true, amountOfSubstance_start(displayUnit="mmol") = 0.001, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-82,-6},{-62,14}}))); + use_mass_start=false) annotation (Placement(transformation(extent={{-80,-4},{-60,16}}))); Real pH; - Chemical.Components.Substance liquidWater(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) - annotation (Placement(transformation(extent={{-76,-50},{-56,-30}}))); + Chemical.Boundaries.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-98,-68},{-78,-48}}))); inner Modelica.Fluid.System system(T_ambient=310.15) annotation (Placement(transformation(extent={{48,64},{68,84}}))); - Chemical.Components.Substance OH( + Chemical.Boundaries.Substance OH( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Hydroxide_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10, - -10},{10,10}}, origin={12,-72}))); - Chemical.Components.Reaction waterDissociation( + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={12,-72}))); + Chemical.Processes.Reaction waterDissociation( KC=KC, + useKineticsInput=false, nP=2, - nS=1, - useKineticsInput=false) "water dissociation" annotation ( - Placement(transformation(extent={{-44,-68},{-24,-48}}))); + nS=1) "water dissociation" annotation (Placement(transformation(extent={{-44,-68},{-24,-48}}))); + Chemical.Topology.JunctionT1 junctionT1 + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=180, + origin={-22,-30}))); + Chemical.Topology.SplitterT2 splitterT2 annotation (Placement(transformation(extent={{-72,-68},{-52,-48}}))); equation pH = -log10( H.a); - connect(CO2_gas.port_a, gasSolubility.gas_port) annotation (Line( - points={{-60,76},{-60,56}}, - color={158,66,200}, - thickness=1)); - connect(gasSolubility.liquid_port, CO2_liquid.port_a) annotation (Line( - points={{-60,36},{-60,4},{-62,4}}, - color={158,66,200}, - thickness=1)); - connect(HendersonHasselbalch.products[1], H.port_a) annotation (Line( - points={{-28,3},{-22,3},{-22,-30},{20,-30}}, - color={158,66,200}, - thickness=1)); - connect(HendersonHasselbalch.products[2], HCO3.port_a) annotation (Line( - points={{-28,5},{-12,5},{-12,6},{4,6}}, - color={158,66,200}, - thickness=1)); - connect(CO2_liquid.port_a, HendersonHasselbalch.substrates[2]) annotation ( - Line( - points={{-62,4},{-62,5},{-48,5}}, - color={158,66,200}, - thickness=1)); connect(CO2_liquid.solution, solution.solution) annotation (Line( - points={{-78,-6},{-78,-98.54},{60,-98.54}}, + points={{-76,-4},{-76,-98.54},{60,-98.54}}, color={127,127,0})); connect(HCO3.solution, solution.solution) annotation (Line(points={{-12,-4}, {-12,-98.54},{60,-98.54}},color={127,127,0})); - connect(liquidWater.solution, solution.solution) annotation (Line(points={ - {-72,-50},{-72,-98.54},{60,-98.54}}, color={127,127,0})); - connect(liquidWater.port_a, HendersonHasselbalch.substrates[1]) - annotation (Line(points={{-56,-40},{-54,-40},{-54,3},{-48,3}}, color={158, - 66,200})); - connect(liquidWater.port_a, waterDissociation.substrates[1]) - annotation (Line(points={{-56,-40},{-50,-40},{-50,-58},{-44,-58}}, - color={158,66,200})); - connect(waterDissociation.products[1], H.port_a) annotation (Line( - points={{-24,-59},{-6,-59},{-6,-30},{20,-30}}, color={158,66, - 200})); - connect(waterDissociation.products[2], OH.port_a) annotation (Line( - points={{-24,-57},{-8,-57},{-8,-72},{22,-72}}, color={158,66, - 200})); + connect(liquidWater.solution, solution.solution) annotation (Line(points={{-94,-68},{-104,-68},{-104,-104},{60,-104},{60,-98.54}}, + color={127,127,0})); connect(H.solution, solution.solution) annotation (Line(points={{4, -40},{-12,-40},{-12,-98.54},{60,-98.54}}, color={127,127,0})); connect(OH.solution, solution.solution) annotation (Line(points={{6, -82},{6,-98.54},{60,-98.54}}, color={127,127,0})); + connect(CO2_gas.outlet, gasSolubility.inlet) annotation (Line( + points={{-60,76},{-60,56}}, + color={158,66,200}, + thickness=0.5)); + connect(gasSolubility.outlet, CO2_liquid.inlet) + annotation (Line( + points={{-60,36},{-62,36},{-62,24},{-86,24},{-86,6},{-80,6}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_liquid.outlet, HendersonHasselbalch.substrates[1]) + annotation (Line( + points={{-60,6},{-60,3.75},{-48,3.75}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2_gas.solution, solution.solution) annotation (Line(points={{-70,92},{-90,92},{-90,-98},{60,-98},{60,-98.54}}, color={127,127,0})); + connect(junctionT1.outlet, H.inlet) annotation (Line( + points={{-12,-30},{0,-30}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionT1.inletB, HendersonHasselbalch.products[1]) + annotation (Line( + points={{-22,-20},{-22,3.75},{-28,3.75}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionT1.inletA, waterDissociation.products[1]) + annotation (Line( + points={{-22,-40},{-22,-58.25},{-24,-58.25}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch.products[2], HCO3.inlet) + annotation (Line( + points={{-28,4.25},{-28,6},{-16,6}}, + color={158,66,200}, + thickness=0.5)); + connect(waterDissociation.products[2], OH.inlet) + annotation (Line( + points={{-24,-57.75},{-24,-72},{2,-72}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT2.outletA, HendersonHasselbalch.substrates[2]) + annotation (Line( + points={{-62,-48},{-62,4.25},{-48,4.25}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT2.outletB, waterDissociation.substrates[1]) + annotation (Line( + points={{-52,-58},{-44,-58}}, + color={158,66,200}, + thickness=0.5)); + connect(liquidWater.outlet, splitterT2.inlet) annotation (Line( + points={{-78,-58},{-72,-58}}, + color={158,66,200}, + thickness=0.5)); annotation ( Documentation(info="

CO2 solution in water without any other acid-base buffers.

plotExpression(apply(-log10(CarbonDioxideInWater.H3O.solute)), false, "pH", 1);
@@ -1699,119 +1739,131 @@ extends Modelica.Icons.ExamplesPackage; parameter Real KC = 1e-3; Chemical.Solution solution annotation (Placement(transformation(extent={{-98,-100},{100,100}}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( + useInlet=true, substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, - amountOfSubstance_start=10^(-7.4)) "hydrogen ions activity" annotation ( - Placement(transformation(extent={{-10,-10},{10,10}}, origin={28,-14}))); + amountOfSubstance_start=10^(-7.4)) "hydrogen ions activity" annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={16,-10}))); - Chemical.Components.Substance H3PO4( + Chemical.Boundaries.Substance H3PO4( substanceData=Chemical.Substances.PhosphoricAcid_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-08) - annotation (Placement(transformation(extent={{-90,-58},{-70,-38}}))); - Chemical.Components.Substance H2PO4( + amountOfSubstance_start=1e-08) annotation (Placement(transformation(extent={{-90,-58},{-70,-38}}))); + Chemical.Boundaries.Substance H2PO4( + useInlet=true, substanceData=Chemical.Substances.DihydrogenPhosphate_aqueous(), use_mass_start=false, - amountOfSubstance_start=0.0005) - annotation (Placement(transformation(extent={{-40,-58},{-20,-38}}))); - Chemical.Components.Substance HPO4( + amountOfSubstance_start=0.0005) annotation (Placement(transformation(extent={{-40,-58},{-20,-38}}))); + Chemical.Boundaries.Substance HPO4( + useInlet=true, substanceData=Chemical.Substances.HydrogenPhosphate_aqueous(), use_mass_start=false, - amountOfSubstance_start=0.0006) - annotation (Placement(transformation(extent={{16,-58},{36,-38}}))); - Chemical.Components.Substance PO4( + amountOfSubstance_start=0.0006) annotation (Placement(transformation(extent={{16,-58},{36,-38}}))); + Chemical.Boundaries.Substance PO4( + useInlet=true, substanceData=Chemical.Substances.Phosphate_aqueous(), use_mass_start=false, - amountOfSubstance_start=1e-08) - annotation (Placement(transformation(extent={{92,-58},{72,-38}}))); - - Chemical.Components.Reaction chemicalReaction( - KC=KC, nS=1, nP=2) "10^(-1.915 + 3)" - annotation (Placement(transformation(extent={{-66,-58},{-46,-38}}))); - Chemical.Components.Reaction chemicalReaction1( - KC=KC, nS=1, nP=2) "10^(-6.66 + 3)" - annotation (Placement(transformation(extent={{-14,-58},{6,-38}}))); - Chemical.Components.Reaction chemicalReaction2( - KC=KC, nS=1, nP=2) "10^(-11.78 + 3)" - annotation (Placement(transformation(extent={{44,-58},{64,-38}}))); - - Chemical.Components.Substance H2O(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) annotation ( - Placement(transformation(extent={{10,-10},{-10,10}}, origin={86,14}))); + amountOfSubstance_start=1e-08) annotation (Placement(transformation(extent={{72,-58},{92,-38}}))); + + Chemical.Processes.Reaction chemicalReaction( + KC=KC, + nS=1, + nP=2) "10^(-1.915 + 3)" annotation (Placement(transformation(extent={{-66,-58},{-46,-38}}))); + Chemical.Processes.Reaction chemicalReaction1( + KC=KC, + nS=1, + nP=2) "10^(-6.66 + 3)" annotation (Placement(transformation(extent={{-14,-58},{6,-38}}))); + Chemical.Processes.Reaction chemicalReaction2( + KC=KC, + nS=1, + nP=2) "10^(-11.78 + 3)" annotation (Placement(transformation(extent={{44,-58},{64,-38}}))); + + Chemical.Boundaries.Substance H2O( + useInlet=true, substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={86,14}))); Real pH "acidity"; - Chemical.Components.Substance OH( + Chemical.Boundaries.Substance OH( substanceData=Chemical.Substances.Hydroxide_aqueous(), use_mass_start=false, - amountOfSubstance_start=10^(-14 + 7.4)) annotation (Placement(transformation( - extent={{-10,-10},{10,10}}, origin={28,32}))); - Chemical.Components.Reaction reaction( + amountOfSubstance_start=10^(-14 + 7.4)) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={28,32}))); + Chemical.Processes.Reaction reaction( KC=KC, nS=2, nP=1) annotation (Placement(transformation(extent={{46,4},{66,24}}))); + Chemical.Topology.JunctionN junctionN(N=3) annotation (Placement(transformation(extent={{-26,-20},{-6,0}}))); equation pH = -log10( H.a); - connect(H3PO4.port_a, chemicalReaction.substrates[1]) annotation (Line( - points={{-70,-48},{-66,-48}}, - color={107,45,134}, - thickness=1)); - connect(chemicalReaction.products[1], H2PO4.port_a) annotation (Line( - points={{-46,-49},{-42,-49},{-42,-48},{-20,-48}}, - color={107,45,134}, - thickness=1)); - connect(H2PO4.port_a, chemicalReaction1.substrates[1]) annotation (Line( - points={{-20,-48},{-14,-48}}, - color={107,45,134}, - thickness=1)); - connect(chemicalReaction1.products[1], HPO4.port_a) annotation (Line( - points={{6,-49},{16,-49},{16,-48},{36,-48}}, - color={107,45,134}, - thickness=1)); - connect(HPO4.port_a, chemicalReaction2.substrates[1]) annotation (Line( - points={{36,-48},{44,-48}}, - color={107,45,134}, - thickness=1)); - connect(chemicalReaction2.products[1], PO4.port_a) annotation (Line( - points={{64,-49},{74,-49},{74,-48},{72,-48}}, - color={107,45,134}, - thickness=1)); - connect(chemicalReaction.products[2], H.port_a) annotation (Line( - points={{-46,-47},{-44,-47},{-44,-32},{38,-32},{38,-14}}, - color={107,45,134}, - thickness=1)); - connect(chemicalReaction1.products[2], H.port_a) annotation (Line( - points={{6,-47},{14,-47},{14,-32},{38,-32},{38,-14}}, - color={107,45,134}, - thickness=1)); - connect(chemicalReaction2.products[2], H.port_a) annotation (Line( - points={{64,-47},{66,-47},{66,-32},{38,-32},{38,-14}}, - color={107,45,134}, - thickness=1)); connect(H3PO4.solution, solution.solution) annotation (Line( points={{-86,-58},{-46,-58},{-46,-98},{60.4,-98}})); connect(H2PO4.solution, solution.solution) annotation (Line(points={{-36,-58}, {-36,-88},{60.4,-88},{60.4,-98}})); connect(HPO4.solution, solution.solution) annotation (Line(points={{20,-58}, {22,-58},{22,-88},{60.4,-88},{60.4,-98}})); - connect(PO4.solution, solution.solution) annotation (Line(points={{88,-58}, - {88,-88},{60.4,-88},{60.4,-98}})); - connect(H.solution, solution.solution) annotation (Line(points={{22,-24}, - {22,-88},{60.4,-88},{60.4,-98}})); - connect(chemicalReaction.substrates[1], H3PO4.port_a) annotation (Line( - points={{-66,-48},{-70,-48}}, - color={158,66,200}, - thickness=1)); + connect(PO4.solution, solution.solution) annotation (Line(points={{76,-58},{76,-88},{60.4,-88},{60.4,-98}})); + connect(H.solution, solution.solution) annotation (Line(points={{10,-20},{10,-88},{60.4,-88},{60.4,-98}})); connect(H2O.solution, solution.solution) annotation (Line( - points={{92,4},{92,-98},{60.4,-98}}, + points={{80,4},{80,-98},{60.4,-98}}, color={158,66,200})); connect(OH.solution, solution.solution) annotation (Line(points={{22,22}, {22,-88},{60.4,-88},{60.4,-98}}, color={127,127,0})); - connect(OH.port_a, reaction.substrates[1]) annotation (Line(points={{38,32},{42,32},{42,13},{46,13}}, - color={158,66,200})); - connect(H.port_a, reaction.substrates[2]) annotation (Line(points={{38,-14},{42,-14},{42,15},{46,15}}, - color={158,66,200})); - connect(reaction.products[1], H2O.port_a) - annotation (Line(points={{66,14},{76,14}}, color={158,66,200})); + connect(junctionN.outlet, H.inlet) annotation (Line( + points={{-6,-10},{6,-10}}, + color={158,66,200}, + thickness=0.5)); + connect(OH.outlet, reaction.substrates[1]) annotation (Line( + points={{38,32},{42,32},{42,13.75},{46,13.75}}, + color={158,66,200}, + thickness=0.5)); + connect(H.outlet, reaction.substrates[2]) annotation (Line( + points={{26,-10},{40,-10},{40,14.25},{46,14.25}}, + color={158,66,200}, + thickness=0.5)); + connect(reaction.products[1], H2O.inlet) annotation (Line( + points={{66,14},{76,14}}, + color={158,66,200}, + thickness=0.5)); + connect(H3PO4.outlet, chemicalReaction.substrates[1]) annotation (Line( + points={{-70,-48},{-66,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction.products[1], H2PO4.inlet) + annotation (Line( + points={{-46,-48.25},{-44,-48.25},{-44,-48},{-40,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction.products[2], junctionN.inlets[1]) + annotation (Line( + points={{-46,-47.75},{-44,-47.75},{-44,-10.6667},{-26,-10.6667}}, + color={158,66,200}, + thickness=0.5)); + connect(H2PO4.outlet, chemicalReaction1.substrates[1]) annotation (Line( + points={{-20,-48},{-14,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction1.products[1], HPO4.inlet) + annotation (Line( + points={{6,-48.25},{12,-48.25},{12,-48},{16,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(HPO4.outlet, chemicalReaction2.substrates[1]) annotation (Line( + points={{36,-48},{44,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction2.products[1], PO4.inlet) + annotation (Line( + points={{64,-48.25},{68,-48.25},{68,-48},{72,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction2.products[2], junctionN.inlets[3]) + annotation (Line( + points={{64,-47.75},{66,-47.75},{66,-26},{-40,-26},{-40,-9.33333},{-26,-9.33333}}, + color={158,66,200}, + thickness=0.5)); + connect(chemicalReaction1.products[2], junctionN.inlets[2]) + annotation (Line( + points={{6,-47.75},{10,-47.75},{10,-30},{-42,-30},{-42,-10},{-26,-10}}, + color={158,66,200}, + thickness=0.5)); annotation ( Documentation(info="", revisions="

2014-2018

@@ -1824,234 +1876,247 @@ extends Modelica.Icons.ExamplesPackage; import Chemical; extends Modelica.Icons.Example; - parameter Real KC=1e-3; + parameter Real KC=1e-5; //e-6 "Slow down factor"; - Chemical.Solution blood_erythrocytes(ElectricGround=false, temperature_start=310.15) annotation (Placement(transformation(extent={{-100,-98},{100,-38}}))); Chemical.Solution blood_plasma(temperature_start=310.15) annotation (Placement(transformation(extent={{-100,4},{100,56}}))); - Chemical.Components.Substance HCO3( + Chemical.Boundaries.Substance HCO3( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Bicarbonate_blood(), use_mass_start=false, - amountOfSubstance_start=0.024) annotation (Placement(transformation(extent={{ - 10,-10},{-10,10}}, origin={18,24}))); - Chemical.Sources.ExternalIdealGasSubstance CO2_gas( + amountOfSubstance_start=0.024) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={18,24}))); + Chemical.Boundaries.ExternalIdealGasSubstance CO2_gas( substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure(displayUnit="mmHg") = 101325.0144354, PartialPressure(displayUnit="mmHg") = 5332.8954966, - usePartialPressureInput=true, - Temperature=310.15) annotation (Placement(transformation( + usePartialPressureInput=true) + annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, - origin={-84,84}))); - Chemical.Components.GasSolubility gasSolubility(KC=KC) - annotation (Placement(transformation(extent={{-94,48},{-74,68}}))); + origin={-82,86}))); + Chemical.Processes.GasSolubility gasSolubility( + initN_flow=Chemical.Utilities.Types.InitializationMethods.state, + n_flow_0=0, KC=KC) annotation (Placement(transformation(extent={{-92,52},{-72,72}}))); - Chemical.Components.Substance CO2( - substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + Chemical.Boundaries.Substance H2O( + useInlet=false, + useOutlet=true, substanceData=Chemical.Substances.Water_liquid(), mass_start=51.6159/55.508) + annotation (Placement(transformation(extent={{-28,14},{-48,34}}))); + Chemical.Boundaries.Substance Cl( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.103) annotation (Placement(transformation(extent={{70,20},{50,40}}))); + + Real pH_p, pH_e; + + Modelica.Blocks.Sources.ContinuousClock clock(offset=5000) + annotation (Placement(transformation(extent={{-32,84},{-52,104}}))); + Chemical.Boundaries.Substance others_P( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + References={"to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, + density=(1.024 - 0.933373)*1000/(1 - 0.936137), + MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - 0.0017)), use_mass_start=false, - amountOfSubstance_start=0.00148) "Free dissolved CO2 in plasma" - annotation (Placement(transformation(extent={{-88,28},{-68,48}}))); - Chemical.Components.Substance H2O(substanceData= - Chemical.Substances.Water_liquid(), mass_start=51.6159/55.508) - annotation (Placement(transformation(extent={{-60,12},{-40,32}}))); - Chemical.Components.Substance HCO3_E( + amountOfSubstance_start=0.1487) annotation (Placement(transformation(extent={{70,14},{90,34}}))); + Chemical.Boundaries.Buffer H( + useInlet=true, + useOutlet=false, + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.0077, + a_start=10^(-7.4)) "buffer value 7.7 mmol/L for plasma is from (O. Siggaard-Andersen 1995)" + annotation (Placement(transformation(extent={{34,40},{52,58}}))); + Chemical.Solution blood_plasma1(ElectricGround=false, temperature_start=310.15) + annotation (Placement(transformation(extent={{-96,-86},{104,-34}}))); + Chemical.Boundaries.Substance HCO3_E( + useInlet=true, + useOutlet=true, substanceData=Chemical.Substances.Bicarbonate_blood(), use_mass_start=false, - amountOfSubstance_start=0.0116) - annotation (Placement(transformation(extent={{28,-60},{8,-40}}))); - Chemical.Components.Reaction HendersonHasselbalch1(nP=2, nS=2, - KC=KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" - annotation (Placement(transformation(extent={{-26,-68},{-6,-48}}))); - Chemical.Components.Substance CO2_E( + amountOfSubstance_start=0.0116) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={14,-66}))); + Chemical.Boundaries.Substance CO2_E( + useInlet=true, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), use_mass_start=false, - amountOfSubstance_start=0.0011) "Free dissolved CO2 in erythrocyte" - annotation (Placement(transformation(extent={{-90,-82},{-70,-62}}))); - Chemical.Components.Substance H2O_E(substanceData= - Chemical.Substances.Water_liquid(), mass_start=38.4008/55.508) - annotation (Placement(transformation(extent={{-60,-62},{-40,-42}}))); - Chemical.Components.Substance Cl_E( + amountOfSubstance_start=0.0011) "Free dissolved CO2 in red cells" annotation (Placement(transformation(extent={{-84,-82},{-64,-62}}))); + Chemical.Boundaries.Substance H2O_E( + useInlet=true, substanceData=Chemical.Substances.Water_liquid(), mass_start=38.4008/55.508) + annotation (Placement(transformation(extent={{-54,-58},{-34,-38}}))); + Chemical.Boundaries.Substance Cl_E( + useInlet=true, + useOutlet=false, substanceData=Chemical.Substances.Chloride_aqueous(), use_mass_start=false, - amountOfSubstance_start=0.0499) - annotation (Placement(transformation(extent={{68,-60},{48,-40}}))); - Chemical.Components.Substance Cl( - substanceData=Chemical.Substances.Chloride_aqueous(), + amountOfSubstance_start=0.0499) annotation (Placement(transformation(extent={{52,-70},{72,-50}}))); + Chemical.Boundaries.Substance others_P1( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + References={"to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, + density=(1.024 - 0.933373)*1000/(1 - 0.936137), + MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - 0.0017)), use_mass_start=false, - amountOfSubstance_start=0.103) - annotation (Placement(transformation(extent={{68,20},{48,40}}))); - - Real pH_e, pH_p; - - Chemical.Components.Membrane aquaporin(KC=KC) annotation (Placement( - transformation( + amountOfSubstance_start=0.1444) annotation (Placement(transformation(extent={{74,-76},{94,-56}}))); + Chemical.Boundaries.Buffer H_E( + useInlet=true, + useOutlet=true, + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.063, + a_start=10^(-7.2)) annotation (Placement(transformation(extent={{14,-52},{32,-34}}))); + Chemical.Processes.Membrane + Band3_Cl( + initN_flow=Chemical.Utilities.Types.InitializationMethods.state, + n_flow_0=0, useKineticsInput=false, KC=KC) + annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, - origin={-34,-16}))); - Chemical.Components.Membrane Band3_HCO3(KC=KC) annotation (Placement( - transformation( + origin={54,-18}))); + Chemical.Processes.Membrane + Band3_HCO3( + initN_flow=Chemical.Utilities.Types.InitializationMethods.state, + n_flow_0=0, KC=KC) + annotation (Placement(transformation( + extent={{10,-10},{-10,10}}, + rotation=270, + origin={-6,-20}))); + Chemical.Processes.Membrane Aquaporin( + initN_flow=Chemical.Utilities.Types.InitializationMethods.state, + n_flow_0=0, + KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, - origin={4,-16}))); - Chemical.Components.Membrane Band3_Cl(useKineticsInput=false, KC=KC) + origin={-56,-16}))); + Chemical.Processes.Reaction HendersonHasselbalch1( + KC=KC, + initN_flow=Chemical.Utilities.Types.InitializationMethods.state, + n_flow_0=0, + nS=2, + nP=2) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-24,-58},{-4,-38}}))); + Chemical.Processes.Membrane ProtonExchanger(initN_flow=Chemical.Utilities.Types.InitializationMethods.state, KC=KC) annotation (Placement(transformation( - extent={{-10,-10},{10,10}}, + extent={{10,-10},{-10,10}}, rotation=270, - origin={46,-16}))); - Chemical.Sources.Buffer H_E( - substanceData=Chemical.Substances.Proton_aqueous(), - BufferValue=0.063, - a_start=10^(-7.2)) - annotation (Placement(transformation(extent={{48,-84},{30,-66}}))); - Modelica.Blocks.Sources.ContinuousClock clock(offset=5000) - annotation (Placement(transformation(extent={{-54,62},{-34,82}}))); - Chemical.Components.Substance others_E( - substanceData=Chemical.Interfaces.Incompressible.SubstanceData( - density=(1.045 - 0.695523)*1000/(1 - 0.697583), - References={"erythrocyte intracellular fluid density 1045kg/m3"}, - MolarWeight=(1.045 - 0.695523)/(38.7*(1 - 0.994648) - 0.0499 - 0.0116 - - 0.00123)), - use_mass_start=false, - amountOfSubstance_start=0.1444) - annotation (Placement(transformation(extent={{68,-88},{88,-68}}))); - Chemical.Components.Substance others_P( - substanceData=Chemical.Interfaces.Incompressible.SubstanceData( - References={ - "to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, - density=(1.024 - 0.933373)*1000/(1 - 0.936137), - MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - - 0.0017)), + origin={36,-16}))); + Chemical.Topology.SplitterT1 splitterT1 + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=-90, + origin={-82,36}))); + Chemical.Boundaries.Substance CO2( + useInlet=true, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), use_mass_start=false, - amountOfSubstance_start=0.1487) - annotation (Placement(transformation(extent={{70,14},{90,34}}))); - Chemical.Components.Diffusion diffusion annotation (Placement(transformation( + amountOfSubstance_start=0.00148) "Free dissolved CO2 in plasma" annotation (Placement(transformation(extent={{-66,34},{-46,54}}))); + Chemical.Processes.Diffusion diffusion(initN_flow=Chemical.Utilities.Types.InitializationMethods.state) + annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, - origin={-66,-16}))); - Chemical.Sources.Buffer H( - substanceData=Chemical.Substances.Proton_aqueous(), - BufferValue=0.0077, - a_start=10^(-7.4)) - "buffer value 7.7 mmol/L for plasma is from (O. Siggaard-Andersen 1995)" - annotation (Placement(transformation(extent={{38,38},{20,56}}))); - Chemical.Components.Reaction HendersonHasselbalch2(nP=2, nS=2, - KC=(1e-10)*KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" - annotation (Placement(transformation(extent={{-26,26},{-6,46}}))); + origin={-86,-18}))); equation pH_p = -log10(H.a); pH_e = -log10(H_E.a); - connect(HendersonHasselbalch1.products[1], HCO3_E.port_a) annotation (Line( - points={{-6,-59},{2,-59},{2,-50},{8,-50}}, - color={107,45,134}, - thickness=0.5)); - connect(CO2_E.port_a, HendersonHasselbalch1.substrates[1]) annotation ( - Line( - points={{-70,-72},{-36,-72},{-36,-59},{-26,-59}}, - color={107,45,134}, - thickness=0.5)); - connect(H2O_E.port_a, HendersonHasselbalch1.substrates[2]) annotation (Line( - points={{-40,-52},{-34,-52},{-34,-57},{-26,-57}}, - color={158,66,200}, - thickness=0.5)); - connect(CO2.solution, blood_plasma.solution) annotation (Line( - points={{-84,28},{-84,12},{60,12},{60,4.52}}, - color={127,127,0})); connect(H2O.solution, blood_plasma.solution) - annotation (Line(points={{-56,12},{-56,12},{60,12},{60,10},{60,4},{60, - 4.52}}, color={127,127,0})); + annotation (Line(points={{-32,14},{-32,0},{60,0},{60,4.52}}, + color={127,127,0})); connect(Cl.solution, blood_plasma.solution) annotation (Line( - points={{64,20},{64,12},{60,12},{60,4.52}}, + points={{66,20},{66,12},{60,12},{60,4.52}}, color={127,127,0})); - connect(CO2_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{-86,-82},{-86,-88},{60,-88},{60,-97.4}}, + connect(HCO3.solution, blood_plasma.solution) annotation (Line( + points={{12,14},{12,12},{60,12},{60,8},{60,4},{60,4.52}}, color={127,127,0})); - connect(H2O_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{-56,-62},{-56,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(Cl_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{64,-60},{64,-78},{60,-78},{60,-97.4}}, + connect(blood_plasma.solution, others_P.solution) annotation (Line( + points={{60,4.52},{60,4},{60,8},{60,12},{74,12},{74,14}}, + color={127,127,0})); + connect(clock.y, CO2_gas.partialPressure) annotation (Line( + points={{-53,94},{-70,94},{-70,102},{-82,102},{-82,96}}, + color={0,0,127})); + connect(blood_plasma.solution, H.solution) annotation (Line( + points={{60,4.52},{60,12},{37.6,12},{37.6,40}}, color={127,127,0})); - connect(HCO3_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{24,-60},{24,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(gasSolubility.liquid_port, CO2.port_a) annotation (Line( - points={{-84,48},{-84,38},{-68,38}}, - color={158,66,200}, - thickness=0.5)); - connect(aquaporin.port_b, H2O_E.port_a) annotation (Line( - points={{-34,-26},{-34,-52},{-40,-52}}, + connect(CO2_gas.outlet, gasSolubility.inlet) annotation (Line( + points={{-82,76},{-82,72}}, color={158,66,200}, thickness=0.5)); - connect(aquaporin.port_a, H2O.port_a) annotation (Line( - points={{-34,-6},{-34,22},{-40,22}}, - color={158,66,200}, - thickness=0.5)); - connect(Band3_HCO3.port_a, HCO3.port_a) annotation (Line( - points={{4,-6},{4,24},{8,24}}, + connect(CO2_gas.solution, blood_plasma.solution) annotation (Line(points={{-92,92},{-108,92},{-108,12},{60,12},{60,4.52}}, color={127,127,0})); + connect(CO2_E.solution, blood_plasma1.solution) annotation (Line(points={{-80,-82},{-80,-100},{64,-100},{64,-85.48}}, + color={127,127,0})); + connect(H2O_E.solution, blood_plasma1.solution) annotation (Line(points={{-50,-58},{-50,-100},{64,-100},{64,-85.48}}, + color={127,127,0})); + connect(Cl_E.solution, blood_plasma1.solution) annotation (Line(points={{56,-70},{56,-78},{64,-78},{64,-85.48}}, color={127,127,0})); + connect(HCO3_E.solution, blood_plasma1.solution) annotation (Line(points={{8,-76},{8,-90},{64,-90},{64,-85.48}}, color={127,127,0})); + connect(blood_plasma1.solution, others_P1.solution) annotation (Line(points={{64,-85.48},{64,-78},{78,-78},{78,-76}}, color={127,127,0})); + connect(blood_plasma1.solution, H_E.solution) annotation (Line(points={{64,-85.48},{64,-78},{38,-78},{38,-52},{17.6,-52}}, color={127,127,0})); + connect(Band3_Cl.outlet, Cl_E.inlet) annotation (Line( + points={{54,-28},{54,-44},{52,-44},{52,-60}}, color={158,66,200}, thickness=0.5)); - connect(Band3_HCO3.port_b, HCO3_E.port_a) annotation (Line( - points={{4,-26},{4,-50},{8,-50}}, + connect(Band3_Cl.inlet, Cl.outlet) annotation (Line( + points={{54,-8},{54,30},{50,30}}, color={158,66,200}, thickness=0.5)); - connect(Band3_Cl.port_b, Cl_E.port_a) annotation (Line( - points={{46,-26},{46,-38},{46,-50},{48,-50}}, + connect(Band3_HCO3.outlet, HCO3.inlet) annotation (Line( + points={{-6,-10},{-6,24},{8,24}}, color={158,66,200}, thickness=0.5)); - connect(Band3_Cl.port_a, Cl.port_a) annotation (Line( - points={{46,-6},{46,12},{46,30},{48,30}}, + connect(H2O.outlet, Aquaporin.inlet) + annotation (Line( + points={{-48,24},{-48,-2},{-42,-2},{-42,-6},{-56,-6}}, color={158,66,200}, thickness=0.5)); - connect(gasSolubility.gas_port, CO2_gas.port_a) annotation (Line( - points={{-84,68},{-84,74}}, + connect(Aquaporin.outlet, H2O_E.inlet) + annotation (Line( + points={{-56,-26},{-56,-38},{-54,-38},{-54,-48}}, color={158,66,200}, thickness=0.5)); - connect(HCO3.solution, blood_plasma.solution) annotation (Line( - points={{24,14},{24,12},{60,12},{60,8},{60,4},{60,4.52}}, - color={127,127,0})); - connect(H_E.port_a, HendersonHasselbalch1.products[2]) annotation (Line( - points={{30,-75},{4,-75},{4,-57},{-6,-57}}, - color={158,66,200}, - thickness=0.5)); - connect(blood_erythrocytes.solution, others_E.solution) annotation (Line( - points={{60,-97.4},{60,-88},{72,-88}}, - color={127,127,0})); - connect(blood_plasma.solution, others_P.solution) annotation (Line( - points={{60,4.52},{60,4},{60,8},{60,12},{74,12},{74,14}}, - color={127,127,0})); - connect(clock.y, CO2_gas.partialPressure) annotation (Line( - points={{-33,72},{-24,72},{-24,98},{-84,98},{-84,94}}, - color={0,0,127})); - connect(H_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{44.4,-84},{44,-84},{44,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(CO2_E.port_a, diffusion.port_b) annotation (Line( - points={{-70,-72},{-66,-72},{-66,-26}}, + connect(H2O_E.outlet, HendersonHasselbalch1.substrates[1]) + annotation (Line( + points={{-34,-48},{-34,-48.25},{-24,-48.25}}, color={158,66,200}, thickness=0.5)); - connect(CO2.port_a, diffusion.port_a) annotation (Line( - points={{-68,38},{-66,38},{-66,-6}}, + connect(CO2_E.outlet, HendersonHasselbalch1.substrates[2]) + annotation (Line( + points={{-64,-72},{-48,-72},{-48,-70},{-24,-70},{-24,-47.75}}, color={158,66,200}, thickness=0.5)); - connect(blood_plasma.solution, H.solution) annotation (Line( - points={{60,4.52},{60,4.52},{60,12},{34,12},{34,38},{34.4,38}}, - color={127,127,0})); - connect(CO2.port_a, HendersonHasselbalch2.substrates[2]) annotation (Line( - points={{-68,38},{-48,38},{-48,37},{-26,37}}, + connect(HendersonHasselbalch1.products[1], H_E.inlet) + annotation (Line( + points={{-4,-48.25},{-4,-46},{14,-46},{14,-43}}, + color={158,66,200}, + thickness=0.5)); + connect(HCO3_E.outlet, Band3_HCO3.inlet) + annotation (Line( + points={{24,-66},{32,-66},{32,-54},{4,-54},{4,-40},{-6,-40},{-6,-30}}, color={158,66,200}, thickness=0.5)); - connect(H2O.port_a, HendersonHasselbalch2.substrates[1]) annotation (Line( - points={{-40,22},{-34,22},{-34,35},{-26,35}}, + connect(HCO3_E.inlet, HendersonHasselbalch1.products[2]) + annotation (Line( + points={{4,-66},{-2,-66},{-2,-58},{-4,-58},{-4,-47.75}}, color={158,66,200}, thickness=0.5)); - connect(HendersonHasselbalch2.products[1], HCO3.port_a) annotation (Line( - points={{-6,35},{2,35},{2,24},{8,24}}, + connect(H_E.outlet, ProtonExchanger.inlet) + annotation (Line( + points={{32,-43},{32,-42},{36,-42},{36,-26}}, color={158,66,200}, thickness=0.5)); - connect(HendersonHasselbalch2.products[2], H.port_a) annotation (Line( - points={{-6,37},{2,37},{2,48},{20,48},{20,47}}, + connect(ProtonExchanger.outlet, H.inlet) annotation (Line( + points={{36,-6},{34,-6},{34,49}}, color={158,66,200}, thickness=0.5)); + connect(gasSolubility.outlet, splitterT1.inlet) annotation (Line( + points={{-82,52},{-82,46}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT1.outletA, CO2.inlet) annotation (Line( + points={{-72,36},{-70,36},{-70,44},{-66,44}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT1.outletB, diffusion.inlet) + annotation (Line( + points={{-92,36},{-92,-2},{-86,-2},{-86,-8}}, + color={158,66,200}, + thickness=0.5)); + connect(diffusion.outlet, CO2_E.inlet) annotation (Line( + points={{-86,-28},{-86,-72},{-84,-72}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2.solution, blood_plasma.solution) annotation (Line(points={{-62,34},{-62,4.52},{60,4.52}}, color={127,127,0})); annotation ( Documentation(info="

The mature red blood cell (erythrocyte) is the simplest cell in the human body. Its primary function is the transportation of blood gases, such as oxygen O2 (from the lungs to tissues) and carbon dioxide CO2 (from tissues to the lungs). The chemical processes behind the gases’ transportation are complex because the capacity of water to transport their freely dissolved forms is very low. To transport sufficient amounts of O2 and CO2, the gases must be chemically bound to hemoglobin such as described in (Mateják, et al., 2015) and/or transported as different substances, which can be present in water in much higher concentrations than their freely dissolved forms allow. Therefore, to transport a sufficient amount of CO2, it must be changed to HCO3- using the chemical reaction:

@@ -2072,34 +2137,46 @@ extends Modelica.Icons.ExamplesPackage;

2014-2018

Marek Matejak, Charles University, Prague, Czech Republic

"), - experiment( - StopTime=3), + experiment(StopTime=1500, __Dymola_Algorithm="Dassl"), Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, - {100,100}}), graphics)); + {100,100}})), + __Dymola_experimentSetupOutput, + __Dymola_experimentFlags( + Advanced( + EvaluateAlsoTop=false, + GenerateAnalyticJacobian=false, + OutputModelicaCode=false), + Evaluate=true, + OutputCPUtime=false, + OutputFlatModelica=false)); end CarbonDioxideInBlood; model AcidBaseBufferTest extends Modelica.Icons.Example; - Chemical.Sources.Buffer buffer( + Chemical.Boundaries.Buffer buffer( + useInlet=true, + useOutlet=false, substanceData(z=1.045), a_start=10^(-7.2), BufferValue=3) annotation (Placement(transformation(extent={{-50,4},{-30,24}}))); Chemical.Solution simpleSolution annotation (Placement(transformation(extent={{-104,-100},{96,100}}))); - Chemical.Sources.ExternalMoleFraction externalMoleFraction(substanceData=Chemical.Substances.Proton_aqueous(), MoleFraction=10^(-7.1)) + Chemical.Boundaries.ExternalMoleFraction externalMoleFraction(substanceData=Chemical.Substances.Proton_aqueous(), MoleFraction=10^(-7.1)) annotation (Placement(transformation(extent={{0,-46},{20,-26}}))); - Components.Substance liquidWater(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{40,-80},{60,-60}}))); equation connect(buffer.solution, simpleSolution.solution) annotation (Line( points={{-46,4},{-26,4},{-26,-98},{56,-98}}, color={127,127,0})); - connect(externalMoleFraction.port_a, buffer.port_a) annotation (Line( - points={{20,-36},{40,-36},{40,10},{-30,10},{-30,14}}, - color={158,66,200})); connect(liquidWater.solution, simpleSolution.solution) annotation (Line(points={{44,-80},{44,-98},{56,-98}}, color={127,127,0})); + connect(externalMoleFraction.solution, simpleSolution.solution) annotation (Line(points={{4,-46},{4,-98},{56,-98}}, color={127,127,0})); + connect(externalMoleFraction.outlet, buffer.inlet) + annotation (Line( + points={{20,-36},{30,-36},{30,52},{-82,52},{-82,14},{-50,14}}, + color={158,66,200}, + thickness=0.5)); annotation ( experiment(StopTime=0.05)); end AcidBaseBufferTest; @@ -2113,31 +2190,28 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution blood_erythrocytes(ElectricGround=false) annotation (Placement(transformation(extent={{-180,-100},{180,-10}}))); Chemical.Solution blood_plasma annotation (Placement(transformation(extent={{-180,12},{180,100}}))); - Chemical.Components.Substance HCO3( + Chemical.Boundaries.Substance HCO3( substanceData=Chemical.Substances.Bicarbonate_blood(), use_mass_start=false, amountOfSubstance_start=0.024) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-18,30}))); - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=51.8*0.994648/55.508) + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=51.8*0.994648/55.508) annotation (Placement(transformation(extent={{-146,44},{-166,64}}))); - Chemical.Components.Substance HCO3_E( + Chemical.Boundaries.Substance HCO3_E( substanceData=Chemical.Substances.Bicarbonate_blood(), use_mass_start=false, amountOfSubstance_start=0.0116) annotation (Placement(transformation(extent={{-28,-38},{-8,-18}}))); - Components.Substance H2O_E(substanceData= - Chemical.Substances.Water_liquid(), mass_start=38.7*0.994648/ - 55.508) annotation (Placement(transformation(extent={{-144,-38},{ - -164,-18}}))); - Chemical.Components.Substance Cl_E( + Boundaries.Substance H2O_E(substanceData=Chemical.Substances.Water_liquid(), mass_start=38.7*0.994648/55.508) + annotation (Placement(transformation(extent={{-144,-38},{-164,-18}}))); + Chemical.Boundaries.Substance Cl_E( substanceData=Chemical.Substances.Chloride_aqueous(), use_mass_start=false, amountOfSubstance_start=0.0499) annotation (Placement(transformation(extent={{-4,-38},{16,-18}}))); - Chemical.Components.Substance Cl( + Chemical.Boundaries.Substance Cl( substanceData=Chemical.Substances.Chloride_aqueous(), use_mass_start=false, amountOfSubstance_start=0.103) annotation (Placement(transformation(extent={{-4,20},{16,40}}))); - Chemical.Components.Substance albumin( + Chemical.Boundaries.Substance albumin( substanceData( MolarWeight=66.463, z=-17, @@ -2146,113 +2220,113 @@ extends Modelica.Icons.ExamplesPackage; amountOfSubstance_start=0.0007) annotation (Placement(transformation(extent={{112,76},{92,96}}))); Real pH_e,pH_p; - Chemical.Components.Membrane Aquapirin(KC=KC) + Processes.Membrane Aquapirin(KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={-168,0}))); - Chemical.Components.Membrane Band3(KC=KC) + Processes.Membrane Band3(KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={-6,0}))); - Chemical.Components.Membrane Band3_(useKineticsInput=false, KC=KC) + Processes.Membrane Band3_(useKineticsInput=false, KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={18,0}))); - Chemical.Components.Substance permeableUncharged(use_mass_start=false, amountOfSubstance_start=0.0118) + Chemical.Boundaries.Substance permeableUncharged(use_mass_start=false, amountOfSubstance_start=0.0118) annotation (Placement(transformation(extent={{166,20},{146,40}}))); - Chemical.Components.Substance permeableUncharged_E( + Chemical.Boundaries.Substance permeableUncharged_E( substanceData(MolarWeight=0.1), use_mass_start=false, amountOfSubstance_start=0.00903) annotation (Placement(transformation(extent={{164,-38},{144,-18}}))); - Chemical.Components.Substance chargedImpermeable_E( + Chemical.Boundaries.Substance chargedImpermeable_E( substanceData(MolarWeight=1), use_mass_start=false, amountOfSubstance_start=0.0165) annotation (Placement(transformation(extent={{144,-62},{164,-42}}))); - Chemical.Components.Membrane leak(useKineticsInput=false, KC=KC) + Processes.Membrane leak(useKineticsInput=false, KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={140,0}))); - Chemical.Components.Substance Lac_E( + Chemical.Boundaries.Substance Lac_E( substanceData=Chemical.Substances.Chloride_aqueous(), use_mass_start=false, amountOfSubstance_start=0.00062) annotation (Placement(transformation(extent={{56,-38},{76,-18}}))); - Chemical.Components.Substance Lac( + Chemical.Boundaries.Substance Lac( substanceData=Chemical.Substances.Chloride_aqueous(), use_mass_start=false, amountOfSubstance_start=0.00131) annotation (Placement(transformation(extent={{56,20},{76,40}}))); - Chemical.Components.Membrane MCT_(useKineticsInput=false, KC=KC) "Monocarboxylate transporters" + Processes.Membrane MCT_(useKineticsInput=false, KC=KC) "Monocarboxylate transporters" annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={78,0}))); - Chemical.Components.Substance H_E( + Chemical.Boundaries.Substance H_E( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=10^(-7.2)) "H+" annotation (Placement(transformation(extent={{30,-38},{50,-18}}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=10^(-7.4)) "H+ in plasma" annotation (Placement(transformation(extent={{30,20},{50,40}}))); - Chemical.Components.Membrane MCT(useKineticsInput=false, KC=KC) "Monocarboxylate transporters" + Processes.Membrane MCT(useKineticsInput=false, KC=KC) "Monocarboxylate transporters" annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={52,0}))); - Chemical.Components.Substance CO2( + Chemical.Boundaries.Substance CO2( substanceData=Chemical.Substances.CarbonDioxide_aqueous(), use_mass_start=false, amountOfSubstance_start=0.00167) "free dissolved unbound CO2" annotation (Placement(transformation(extent={{-60,20},{-40,40}}))); - Chemical.Components.Substance CO2_E( + Chemical.Boundaries.Substance CO2_E( substanceData=Chemical.Substances.CarbonDioxide_aqueous(), use_mass_start=false, amountOfSubstance_start=0.00125) "free dissolved unbound CO2" annotation (Placement(transformation(extent={{-58,-38},{-38,-18}}))); - Chemical.Components.Membrane freeCO2(KC=KC) + Processes.Membrane freeCO2(KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={-38,2}))); - Chemical.Components.Substance O2( + Chemical.Boundaries.Substance O2( substanceData=Chemical.Substances.Oxygen_aqueous(), use_mass_start=false, amountOfSubstance_start=0.000167) "free dissolved undound oxygen" annotation (Placement(transformation(extent={{96,20},{116,40}}))); - Chemical.Components.Membrane freeO2(KC=KC) + Processes.Membrane freeO2(KC=KC) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, rotation=270, origin={118,0}))); - Chemical.Components.Substance O2_E( + Chemical.Boundaries.Substance O2_E( substanceData=Chemical.Substances.Oxygen_aqueous(), use_mass_start=false, amountOfSubstance_start=0.000125) "free dissolved undound O2" annotation (Placement(transformation(extent={{96,-38},{116,-18}}))); - Chemical.Components.Substance K( + Chemical.Boundaries.Substance K( substanceData=Chemical.Substances.Potassium_aqueous(), use_mass_start=false, amountOfSubstance_start=0.004) annotation (Placement(transformation(extent={{-100,20},{-120,40}}))); - Chemical.Components.Substance Na( + Chemical.Boundaries.Substance Na( substanceData=Chemical.Substances.Sodium_aqueous(), use_mass_start=false, amountOfSubstance_start=0.138) annotation (Placement(transformation(extent={{-124,20},{-144,40}}))); - Chemical.Components.Substance Na_E( + Chemical.Boundaries.Substance Na_E( substanceData=Chemical.Substances.Sodium_aqueous(), use_mass_start=false, amountOfSubstance_start=0.007) annotation (Placement(transformation(extent={{-118,-38},{-138,-18}}))); - Chemical.Components.Substance K_E( + Chemical.Boundaries.Substance K_E( substanceData=Chemical.Substances.Potassium_aqueous(), use_mass_start=false, amountOfSubstance_start=0.096) annotation (Placement(transformation(extent={{-112,-38},{-92,-18}}))); - Chemical.Components.Substance H2PO4_E( + Chemical.Boundaries.Substance H2PO4_E( substanceData=Chemical.Substances.DihydrogenPhosphate_aqueous(), use_mass_start=false, amountOfSubstance_start=0.000175) annotation (Placement(transformation(extent={{-84,-38},{-64,-18}}))); - Chemical.Components.Substance ADP_E( + Chemical.Boundaries.Substance ADP_E( substanceData(z=-3), use_mass_start=false, amountOfSubstance_start=9.6e-05) annotation (Placement(transformation(extent={{-114,-62},{-94,-42}}))); - Chemical.Components.Substance ATP_E( + Chemical.Boundaries.Substance ATP_E( substanceData( z=-4, DfH=16700, @@ -2261,48 +2335,47 @@ extends Modelica.Icons.ExamplesPackage; use_mass_start=false, amountOfSubstance_start=0.00128) annotation (Placement(transformation(extent={{-146,-62},{-166,-42}}))); - Chemical.Components.Substance HPO4_E( + Chemical.Boundaries.Substance HPO4_E( substanceData=Chemical.Substances.HydrogenPhosphate_aqueous(), use_mass_start=false, amountOfSubstance_start=0.000495) annotation (Placement(transformation(extent={{-84,-62},{-64,-42}}))); - Chemical.Components.Substance globulins( + Chemical.Boundaries.Substance globulins( substanceData( MolarWeight=34, z=-2.43, density=1080), use_mass_start=false, amountOfSubstance_start=0.00082) annotation (Placement(transformation(extent={{150,76},{130,96}}))); - Chemical.Components.Substance Ca( + Chemical.Boundaries.Substance Ca( substanceData=Chemical.Substances.Calcium_aqueous(), use_mass_start=false, amountOfSubstance_start=0.00175) "Ca2+" annotation (Placement(transformation(extent={{-78,20},{-98,40}}))); - Chemical.Components.Substance Mg( + Chemical.Boundaries.Substance Mg( substanceData=Chemical.Substances.Magnesium_aqueous(), use_mass_start=false, amountOfSubstance_start=0.00108) "Mg2+" annotation (Placement(transformation(extent={{-112,-84},{-92,-64}}))); - Chemical.Components.Substance DPG( + Chemical.Boundaries.Substance DPG( substanceData( MolarWeight=0.266, z=-2.2, density=1000), use_mass_start=false, amountOfSubstance_start=0.0051) annotation (Placement(transformation(extent={{128,-94},{108,-74}}))); - Chemical.Components.Substance GSH( + Chemical.Boundaries.Substance GSH( substanceData( MolarWeight=0.2, z=-1, density=1000), use_mass_start=false, amountOfSubstance_start=0.00223) annotation (Placement(transformation(extent={{164,-94},{144,-74}}))); - Components.Reaction HendersonHasselbalch(nP=2, nS=2, - useKineticsInput=false) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" - annotation (Placement(transformation(extent={{-34,64},{-14,44}}))); - Sources.Buffer Hemoglobin( + Processes.Reaction HendersonHasselbalch( + nP=2, + nS=2, + useKineticsInput=false) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-34,64},{-14,44}}))); + Boundaries.Buffer Hemoglobin( substanceData(z=1.045), a_start=10^(-7.2), - BufferValue=3) annotation (Placement(transformation( - extent={{10,-10},{-10,10}}, - origin={82,-76}))); + BufferValue=3) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={82,-76}))); equation pH_p = -log10(H.a); pH_e = -log10(H_E.a); @@ -2504,13 +2577,11 @@ extends Modelica.Icons.ExamplesPackage; model NaKATPase Solution ICF(ElectricGround=false) annotation (Placement(transformation(extent={{-100,-100},{-20,98}}))); Solution ECF annotation (Placement(transformation(extent={{28,-100},{100,100}}))); - Components.Substance water_ICF(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance water_ICF(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{-82,70},{-62,90}}))); - Components.Substance water_EFC(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance water_EFC(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{58,56},{38,76}}))); - Components.Reaction NaKATPase( + Processes.Reaction NaKATPase( nS=4, nP=4, s={3,2,1,1}, @@ -2518,53 +2589,44 @@ extends Modelica.Icons.ExamplesPackage; extent={{-10,10},{10,-10}}, rotation=270, origin={0,8}))); - Components.Substance Na_ICF( + Boundaries.Substance Na_ICF( amountOfSubstance_start(displayUnit="mmol") = 0.01, substanceData=Chemical.Substances.Sodium_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-82,38},{-62,58}}))); - Components.Substance K_ICF( + use_mass_start=false) annotation (Placement(transformation(extent={{-82,38},{-62,58}}))); + Boundaries.Substance K_ICF( amountOfSubstance_start(displayUnit="mmol") = 0.14, substanceData=Chemical.Substances.Potassium_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-82,10},{-62,30}}))); - Components.Substance ATP4_ICF( + use_mass_start=false) annotation (Placement(transformation(extent={{-82,10},{-62,30}}))); + Boundaries.Substance ATP4_ICF( amountOfSubstance_start(displayUnit="mmol") = 0.0038, substanceData=Chemical.Substances.ATP4_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-82,-16},{-62,4}}))); - Components.Substance Na_ECF( + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-16},{-62,4}}))); + Boundaries.Substance Na_ECF( amountOfSubstance_start(displayUnit="mmol") = 0.14, substanceData=Chemical.Substances.Sodium_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{58,-26},{38,-6}}))); - Components.Substance K_ECF( + use_mass_start=false) annotation (Placement(transformation(extent={{58,-26},{38,-6}}))); + Boundaries.Substance K_ECF( amountOfSubstance_start(displayUnit="mmol") = 0.005, substanceData=Chemical.Substances.Potassium_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{58,28},{38,48}}))); - Components.Substance ADP3( + use_mass_start=false) annotation (Placement(transformation(extent={{58,28},{38,48}}))); + Boundaries.Substance ADP3( substanceData=Chemical.Substances.ADP3_aqueous(), use_mass_start=false, - amountOfSubstance_start=0.005/150) - annotation (Placement(transformation(extent={{-82,-42},{-62,-22}}))); - Components.Substance H2PO4_ICF( + amountOfSubstance_start=0.005/150) annotation (Placement(transformation(extent={{-82,-42},{-62,-22}}))); + Boundaries.Substance H2PO4_ICF( amountOfSubstance_start(displayUnit="mmol") = 0.036, substanceData=Chemical.Substances.DihydrogenPhosphate_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-82,-68},{-62,-48}}))); + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-68},{-62,-48}}))); inner Modelica.Fluid.System system(T_ambient=310.15) annotation (Placement(transformation(extent={{-6,-90},{14,-70}}))); - Components.Substance Cl_ICF( + Boundaries.Substance Cl_ICF( amountOfSubstance_start(displayUnit="mmol") = 0.0987, substanceData=Chemical.Substances.Chloride_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{-82,-92},{-62,-72}}))); - Components.Substance Cl_ECF( + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-92},{-62,-72}}))); + Boundaries.Substance Cl_ECF( amountOfSubstance_start(displayUnit="mmol") = 0.145, substanceData=Chemical.Substances.Chloride_aqueous(), - use_mass_start=false) - annotation (Placement(transformation(extent={{50,-72},{70,-52}}))); + use_mass_start=false) annotation (Placement(transformation(extent={{50,-72},{70,-52}}))); equation connect(water_ICF.solution, ICF.solution) annotation (Line(points={{-78,70}, {-78,-100},{-36,-100},{-36,-98.02}}, color={127,127,0})); @@ -2622,320 +2684,61 @@ extends Modelica.Icons.ExamplesPackage; constant Real K[n]=fill(10.0, n) .^ (-pKAs); constant Real DfG[n]= Modelica.Constants.R*(298.15)*log(K); - Chemical.Components.Substance A[n]( + Chemical.Boundaries.Substance A[n]( substanceData(each z=-1), each use_mass_start=false, each amountOfSubstance_start=0.00033) "deprotonated acid groups" annotation (Placement(transformation(extent={{26,-16},{6,4}}))); - Chemical.Components.Reaction react[n]( + Chemical.Processes.Reaction react[n]( each KC=1e-9, each nS=1, each nP=2) annotation (Placement(transformation(extent={{-44,-2},{-24,18}}))); - Chemical.Components.Substance HA[n]( + Chemical.Boundaries.Substance HA[n]( substanceData(DfG=DfG), each use_mass_start=false, each amountOfSubstance_start=0.00033) "protonated acid groups" annotation (Placement(transformation(extent={{-78,-2},{-58,18}}))); - - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) annotation (Placement(transformation(extent={{-10,-10}, - {10,10}}, origin={62,-68}))); - Sources.ExternalMoleFraction H(substanceData= - Chemical.Substances.Proton_aqueous(), MoleFraction=10^(-7.4)) - annotation (Placement(transformation( - extent={{-10,-10},{10,10}}, - rotation=180, - origin={18,42}))); - equation - connect(react.products[1], A.port_a) annotation (Line( - points={{-24,7},{-12,7},{-12,-6},{6,-6}}, - color={107,45,134}, - thickness=1)); - for i in 1:n loop - connect(HA[i].solution, solution.solution) annotation (Line( - points={{-74,-2},{-74,-86},{56,-86},{56,-98}}, - color={127,127,0})); - connect(A[i].solution, solution.solution) annotation (Line( - points={{22,-16},{22,-86},{56,-86},{56,-98}}, - color={127,127,0})); - connect(H.port_a, react[i].products[2]) annotation (Line(points={{8,42},{-8,42},{-8,9},{-24,9}}, - color={158,66,200})); - end for; - connect(HA.port_a, react.substrates[1]) annotation (Line( - points={{-58,8},{-44,8}}, - color={107,45,134}, - thickness=1)); - - connect(solution.solution, H2O.solution) annotation (Line( - points={{56,-98},{56,-78}}, - color={127,127,0})); - - annotation ( Documentation(revisions=" -

2014-2018

-

Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

The titration slope der(pH)/der(SID)=185 1/(mol/L) at pH=7.4 and tAlb=0.66 mmol/l.

-

Data and model is described in

-

Jame Figge: Role of non-volatile weak acids (albumin, phosphate and citrate). In: Stewart's Textbook of Acid-Base, 2nd Edition, John A. Kellum, Paul WG Elbers editors,  AcidBase org, 2009, pp. 216-232.

-")); - end AlbuminTitration; - - model CarbonDioxideInBloodS - import Chemical; - extends Modelica.Icons.Example; - - parameter Real KC=1e-3; - //e-6 "Slow down factor"; - Chemical.Solution blood_erythrocytes(ElectricGround=false, temperature_start=310.15) annotation (Placement(transformation(extent={{-100,-98},{100,-38}}))); - Chemical.Solution blood_plasma(temperature_start=310.15) annotation (Placement(transformation(extent={{-100,4},{100,56}}))); - - Chemical.Components.Substance HCO3( - substanceData=Chemical.Substances.Bicarbonate_blood(), - use_mass_start=false, - amountOfSubstance_start=0.023) annotation (Placement(transformation(extent={{ - 10,-10},{-10,10}}, origin={18,24}))); - Chemical.Sources.ExternalIdealGasSubstance CO2_gas( - substanceData=Chemical.Substances.CarbonDioxide_gas(), - TotalPressure(displayUnit="mmHg") = 101325.0144354, - PartialPressure(displayUnit="mmHg") = 5332.8954966, - usePartialPressureInput=true, - Temperature=310.15) annotation (Placement(transformation( - extent={{-10,-10},{10,10}}, - rotation=270, - origin={-84,84}))); - Chemical.Components.GasSolubility gasSolubility(KC=KC) - annotation (Placement(transformation(extent={{-94,48},{-74,68}}))); - - Chemical.Components.Substance CO2( - substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false, - amountOfSubstance_start=0.00148) "Free dissolved CO2 in plasma" - annotation (Placement(transformation(extent={{-88,28},{-68,48}}))); - Chemical.Components.Substance H2O(substanceData= - Chemical.Substances.Water_liquid(), mass_start=51.6159/55.508) - annotation (Placement(transformation(extent={{-60,12},{-40,32}}))); - Chemical.Components.Substance HCO3_E( - substanceData=Chemical.Substances.Bicarbonate_blood(), - use_mass_start=false, - amountOfSubstance_start=0.0116) - annotation (Placement(transformation(extent={{28,-60},{8,-40}}))); - Chemical.Components.Reaction HendersonHasselbalch1(nP=2, nS=2, - KC=KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" - annotation (Placement(transformation(extent={{-26,-68},{-6,-48}}))); - Chemical.Components.Substance CO2_E( - substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - use_mass_start=false, - amountOfSubstance_start=0.0011) "Free dissolved CO2 in erythrocyte" - annotation (Placement(transformation(extent={{-90,-82},{-70,-62}}))); - Chemical.Components.Substance H2O_E(substanceData= - Chemical.Substances.Water_liquid(), mass_start=38.4008/55.508) - annotation (Placement(transformation(extent={{-60,-62},{-40,-42}}))); - Chemical.Components.Substance Cl_E( - substanceData=Chemical.Substances.Chloride_aqueous(), - use_mass_start=false, - amountOfSubstance_start=0.0499) - annotation (Placement(transformation(extent={{68,-60},{48,-40}}))); - Chemical.Components.Substance Cl( - substanceData=Chemical.Substances.Chloride_aqueous(), - use_mass_start=false, - amountOfSubstance_start=0.105) - annotation (Placement(transformation(extent={{68,20},{48,40}}))); - - Real pH_e, pH_p; - - Chemical.Components.Membrane aquaporin(KC=KC) annotation (Placement( - transformation( - extent={{-10,-10},{10,10}}, - rotation=270, - origin={-34,-16}))); - Chemical.Components.Membrane Band3_HCO3(KC=KC) annotation (Placement( - transformation( - extent={{10,-10},{-10,10}}, - rotation=270, - origin={4,-16}))); - Chemical.Components.Membrane Band3_Cl(useKineticsInput=false, KC=KC) + + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={62,-68}))); + Boundaries.ExternalMoleFraction H(substanceData=Chemical.Substances.Proton_aqueous(), MoleFraction=10^(-7.4)) annotation (Placement(transformation( extent={{-10,-10},{10,10}}, - rotation=270, - origin={46,-16}))); - Chemical.Sources.Buffer H_E( - substanceData=Chemical.Substances.Proton_aqueous(), - BufferValue=0.063, - a_start=10^(-7.2)) - annotation (Placement(transformation(extent={{48,-84},{30,-66}}))); - Modelica.Blocks.Sources.ContinuousClock clock(offset=5000) - annotation (Placement(transformation(extent={{-54,62},{-34,82}}))); - Chemical.Components.Substance others_E( - substanceData=Chemical.Interfaces.Incompressible.SubstanceData( - density=(1.045 - 0.695523)*1000/(1 - 0.697583), - References={"erythrocyte intracellular fluid density 1045kg/m3"}, - MolarWeight=(1.045 - 0.695523)/(38.7*(1 - 0.994648) - 0.0499 - 0.0116 - - 0.00123)), - use_mass_start=false, - amountOfSubstance_start=0.1444) - annotation (Placement(transformation(extent={{68,-88},{88,-68}}))); - Chemical.Components.Substance others_P( - substanceData=Chemical.Interfaces.Incompressible.SubstanceData( - References={ - "to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, - density=(1.024 - 0.933373)*1000/(1 - 0.936137), - MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - - 0.0017)), - use_mass_start=false, - amountOfSubstance_start=0.1487) - annotation (Placement(transformation(extent={{70,14},{90,34}}))); - Chemical.Components.Diffusion diffusion annotation (Placement(transformation( - extent={{-10,-10},{10,10}}, - rotation=270, - origin={-66,-16}))); - Chemical.Sources.Buffer H( - substanceData=Chemical.Substances.Proton_aqueous(), - BufferValue=0.0077, - a_start=10^(-7.4)) - "buffer value 7.7 mmol/L for plasma is from (O. Siggaard-Andersen 1995)" - annotation (Placement(transformation(extent={{38,38},{20,56}}))); - Chemical.Components.Reaction HendersonHasselbalch2(nP=2, nS=2, - KC=(1e-10)*KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" - annotation (Placement(transformation(extent={{-26,26},{-6,46}}))); + rotation=180, + origin={18,42}))); equation - pH_p = -log10(H.a); - pH_e = -log10(H_E.a); - connect(HendersonHasselbalch1.products[1], HCO3_E.port_a) annotation (Line( - points={{-6,-59},{2,-59},{2,-50},{8,-50}}, + connect(react.products[1], A.port_a) annotation (Line( + points={{-24,7},{-12,7},{-12,-6},{6,-6}}, color={107,45,134}, - thickness=0.5)); - connect(CO2_E.port_a, HendersonHasselbalch1.substrates[1]) annotation ( - Line( - points={{-70,-72},{-36,-72},{-36,-59},{-26,-59}}, - color={107,45,134}, - thickness=0.5)); - connect(H2O_E.port_a, HendersonHasselbalch1.substrates[2]) annotation (Line( - points={{-40,-52},{-34,-52},{-34,-57},{-26,-57}}, - color={158,66,200}, - thickness=0.5)); - connect(CO2.solution, blood_plasma.solution) annotation (Line( - points={{-84,28},{-84,12},{60,12},{60,4.52}}, - color={127,127,0})); - connect(H2O.solution, blood_plasma.solution) - annotation (Line(points={{-56,12},{-56,12},{60,12},{60,10},{60,4},{60, - 4.52}}, color={127,127,0})); - connect(Cl.solution, blood_plasma.solution) annotation (Line( - points={{64,20},{64,12},{60,12},{60,4.52}}, - color={127,127,0})); - connect(CO2_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{-86,-82},{-86,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(H2O_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{-56,-62},{-56,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(Cl_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{64,-60},{64,-78},{60,-78},{60,-97.4}}, + thickness=1)); + for i in 1:n loop + connect(HA[i].solution, solution.solution) annotation (Line( + points={{-74,-2},{-74,-86},{56,-86},{56,-98}}, color={127,127,0})); - connect(HCO3_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{24,-60},{24,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(gasSolubility.liquid_port, CO2.port_a) annotation (Line( - points={{-84,48},{-84,38},{-68,38}}, - color={158,66,200}, - thickness=0.5)); - connect(aquaporin.port_b, H2O_E.port_a) annotation (Line( - points={{-34,-26},{-34,-52},{-40,-52}}, - color={158,66,200}, - thickness=0.5)); - connect(aquaporin.port_a, H2O.port_a) annotation (Line( - points={{-34,-6},{-34,22},{-40,22}}, - color={158,66,200}, - thickness=0.5)); - connect(Band3_HCO3.port_a, HCO3.port_a) annotation (Line( - points={{4,-26},{4,24},{8,24}}, - color={158,66,200}, - thickness=0.5)); - connect(Band3_HCO3.port_b, HCO3_E.port_a) annotation (Line( - points={{4,-6},{4,-50},{8,-50}}, - color={158,66,200}, - thickness=0.5)); - connect(Band3_Cl.port_b, Cl_E.port_a) annotation (Line( - points={{46,-26},{46,-38},{46,-50},{48,-50}}, - color={158,66,200}, - thickness=0.5)); - connect(Band3_Cl.port_a, Cl.port_a) annotation (Line( - points={{46,-6},{46,12},{46,30},{48,30}}, - color={158,66,200}, - thickness=0.5)); - connect(gasSolubility.gas_port, CO2_gas.port_a) annotation (Line( - points={{-84,68},{-84,74}}, - color={158,66,200}, - thickness=0.5)); - connect(HCO3.solution, blood_plasma.solution) annotation (Line( - points={{24,14},{24,12},{60,12},{60,8},{60,4},{60,4.52}}, - color={127,127,0})); - connect(H_E.port_a, HendersonHasselbalch1.products[2]) annotation (Line( - points={{30,-75},{4,-75},{4,-57},{-6,-57}}, - color={158,66,200}, - thickness=0.5)); - connect(blood_erythrocytes.solution, others_E.solution) annotation (Line( - points={{60,-97.4},{60,-88},{72,-88}}, - color={127,127,0})); - connect(blood_plasma.solution, others_P.solution) annotation (Line( - points={{60,4.52},{60,4},{60,8},{60,12},{74,12},{74,14}}, - color={127,127,0})); - connect(clock.y, CO2_gas.partialPressure) annotation (Line( - points={{-33,72},{-24,72},{-24,98},{-84,98},{-84,94}}, - color={0,0,127})); - connect(H_E.solution, blood_erythrocytes.solution) annotation (Line( - points={{44.4,-84},{44,-84},{44,-88},{60,-88},{60,-97.4}}, - color={127,127,0})); - connect(CO2_E.port_a, diffusion.port_b) annotation (Line( - points={{-70,-72},{-66,-72},{-66,-26}}, - color={158,66,200}, - thickness=0.5)); - connect(CO2.port_a, diffusion.port_a) annotation (Line( - points={{-68,38},{-66,38},{-66,-6}}, - color={158,66,200}, - thickness=0.5)); - connect(blood_plasma.solution, H.solution) annotation (Line( - points={{60,4.52},{60,4.52},{60,12},{34,12},{34,38},{34.4,38}}, + connect(A[i].solution, solution.solution) annotation (Line( + points={{22,-16},{22,-86},{56,-86},{56,-98}}, color={127,127,0})); - connect(CO2.port_a, HendersonHasselbalch2.substrates[2]) annotation (Line( - points={{-68,38},{-48,38},{-48,37},{-26,37}}, - color={158,66,200}, - thickness=0.5)); - connect(H2O.port_a, HendersonHasselbalch2.substrates[1]) annotation (Line( - points={{-40,22},{-34,22},{-34,35},{-26,35}}, - color={158,66,200}, - thickness=0.5)); - connect(HendersonHasselbalch2.products[1], HCO3.port_a) annotation (Line( - points={{-6,35},{2,35},{2,24},{8,24}}, - color={158,66,200}, - thickness=0.5)); - connect(HendersonHasselbalch2.products[2], H.port_a) annotation (Line( - points={{-6,37},{2,37},{2,48},{20,48},{20,47}}, - color={158,66,200}, - thickness=0.5)); - annotation ( Documentation(info=" -

The mature red blood cell (erythrocyte) is the simplest cell in the human body. Its primary function is the transportation of blood gases, such as oxygen O2 (from the lungs to tissues) and carbon dioxide CO2 (from tissues to the lungs). The chemical processes behind the gases’ transportation are complex because the capacity of water to transport their freely dissolved forms is very low. To transport sufficient amounts of O2 and CO2, the gases must be chemically bound to hemoglobin such as described in (Mateják, et al., 2015) and/or transported as different substances, which can be present in water in much higher concentrations than their freely dissolved forms allow. Therefore, to transport a sufficient amount of CO2, it must be changed to HCO3- using the chemical reaction:

-
- - - -

CO2 + H2O <-> HCO3- + H+

(1)

-


This reaction takes place mainly inside the red blood cell, because only here it is presented with the enzyme carbonic anhydrase. Therefore, the increase of total carbon dioxide content of blood in tissues and its decrease in lungs are always connected with the chloride shift between blood plasma and the intracellular fluid of erythrocytes, as represented in followin Figure:

-

-

Figure: Chloride shift with carbon dioxide hydration with assumption of non-bicarbonate linear acid-base buffering properties of plasma and erythrocytes.

-


The blood plasma and intracellular fluid are divided by the cellular membrane composed of a special, very compact lipid double-layer. A lipophobic compound (not soluble in lipids) cannot cross the membrane without special proteins called membrane channels. Even water molecules must have membrane channels (called aquaporins) in order to cross the cellular membrane. In addition, the chloride shift (also known as the Hamburger shift) is exchanging an aqueous chloride Cl- for an aqueous bicarbonate HCO3- in both directions across the cellular membranes of red blood cells using the membrane channel “Band 3”. Each passive membrane channel only allows the equilibration of the electrochemical potentials of the specific permeable ions on both sides of membrane. The different electric potentials on each side of membrane allow their different concentrations to achieve equilibrium.

-

Conversely, the solution’s equilibrium of different ions’ compositions on both sides of the membrane creates the measurable electric membrane potential. This process is not so intuitive, because even though neither solution needs to have an electric charge, there can be a non-zero electric potential for permeable ions. This potential for permeable ions at equilibrium is called the Nernst membrane potential and, in the Chemical library, it is a direct mathematical result of the equality of the electrochemical potential of the ion in both solutions.

-

The intracellular solution must be set at the possible nonzero electric potential (ElectricalGround=false) because, as a result, the membrane potential of the erythrocytes is calculated as -12mV, which agrees with experimental data by Gedde and Huestis (Gedde and Huestis, 1997) in the electrolytes’ setting by Raftos et al. (Raftos, et al., 1990).

-

In this way, it is possible to model more complex processes of a membrane where chemical reactions of active membrane channels or membrane receptors can both be used. 

-


CO2 in blood with linear H+ non-bicarbonates buffering without binding to hemoglobin.

-

The buffer values 0.063 mmol/L commes from Siggaard-Andersen.

-", revisions=" + connect(H.port_a, react[i].products[2]) annotation (Line(points={{8,42},{-8,42},{-8,9},{-24,9}}, + color={158,66,200})); + end for; + connect(HA.port_a, react.substrates[1]) annotation (Line( + points={{-56,24},{-50,24},{-50,8},{-44,8}}, + color={107,45,134}, + thickness=1)); + + connect(solution.solution, H2O.solution) annotation (Line( + points={{56,-98},{56,-78}}, + color={127,127,0})); + + annotation ( Documentation(revisions="

2014-2018

Marek Matejak, Charles University, Prague, Czech Republic

-"), - experiment( - StopTime=3), - Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, - {100,100}}), graphics)); - end CarbonDioxideInBloodS; +", info=" +

The titration slope der(pH)/der(SID)=185 1/(mol/L) at pH=7.4 and tAlb=0.66 mmol/l.

+

Data and model is described in

+

Jame Figge: Role of non-volatile weak acids (albumin, phosphate and citrate). In: Stewart's Textbook of Acid-Base, 2nd Edition, John A. Kellum, Paul WG Elbers editors,  AcidBase org, 2009, pp. 216-232.

+")); + end AlbuminTitration; + end AcidBase; package Hemoglobin "Hemoglobin blood gases binding" @@ -3463,8 +3266,8 @@ extends Modelica.Icons.ExamplesPackage; Processes.SpeciationOut T0_in_T(NumberOfSubunits=4) annotation (Placement(transformation(extent={{74,-48},{54,-28}}))); // AmountOfSubstance_start=totalAmountOfHemoglobin) Chemical.Boundaries.Substance OxyRHm[4]( - useInlet=true, - useOutlet=false, + each useInlet=true, + each useOutlet=false, redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, each substanceData(DfG=DfG_O2 + RT*log(KRx) + DfG_tR/4), each use_mass_start=false, @@ -3476,7 +3279,7 @@ extends Modelica.Icons.ExamplesPackage; rotation=180, origin={-52,-10}))); Chemical.Boundaries.Substance DeoxyRHm[4]( - useInlet=true, + each useInlet=true, redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, each substanceData(DfG=DfG_tR/4), each use_mass_start=false, @@ -3485,8 +3288,8 @@ extends Modelica.Icons.ExamplesPackage; annotation (Placement(transformation(extent={{-8,-20},{-28,0}}))); Chemical.Boundaries.Substance OxyTHm[4]( - useInlet=true, - useOutlet=false, + each useInlet=true, + each useOutlet=false, redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, each substanceData(DfG=DfG_O2 + RT*log(KTx) + DfG_tT/4), each use_mass_start=false, @@ -3657,12 +3460,10 @@ extends Modelica.Icons.ExamplesPackage; constant Real R = Modelica.Constants.R "Gas constant"; Chemical.Sensors.DissociationCoefficient dissociationCoefficient(nS=1, nP=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}))); - Chemical.Sources.PureSubstance A(redeclare package stateOfMatter = - Chemical.Interfaces.Incompressible, substanceData(DfG=0)) + Chemical.Boundaries.PureSubstance A(redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, substanceData(DfG=0)) annotation (Placement(transformation(extent={{-56,-10},{-36,10}}))); - Chemical.Sources.PureSubstance B(redeclare package stateOfMatter = - Chemical.Interfaces.Incompressible, substanceData(DfG=-R*T_25degC*log(K))) - annotation (Placement(transformation(extent={{60,-10},{40,10}}))); + Chemical.Boundaries.PureSubstance B(redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, substanceData(DfG=-R*T_25degC* + log(K))) annotation (Placement(transformation(extent={{60,-10},{40,10}}))); inner Modelica.Fluid.System system(p_ambient=100000, T_ambient=298.15) annotation (Placement(transformation(extent={{-58,62},{-38,82}}))); equation @@ -3691,10 +3492,11 @@ extends Modelica.Icons.ExamplesPackage; "Temperature"; constant Real R = Modelica.Constants.R "Gas constant"; - Chemical.Sources.PureSubstance A annotation (Placement(transformation(extent={{-34,2},{-14,22}}))); + Chemical.Boundaries.PureSubstance A annotation (Placement(transformation(extent={{-34,2},{-14,22}}))); Chemical.Sensors.DissociationCoefficient reaction(nS=2, nP=1) annotation (Placement(transformation(extent={{4,-8},{24,12}}))); - Chemical.Sources.PureSubstance B annotation (Placement(transformation(extent={{-34,-24},{-14,-4}}))); - Chemical.Sources.PureSubstance C(substanceData(DfG=-R*T_25degC*log(Kx))) annotation (Placement(transformation(extent={{68,-8},{48,12}}))); + Chemical.Boundaries.PureSubstance B annotation (Placement(transformation(extent={{-34,-24},{-14,-4}}))); + Chemical.Boundaries.PureSubstance C(substanceData(DfG=-R*T_25degC*log(Kx))) + annotation (Placement(transformation(extent={{68,-8},{48,12}}))); equation @@ -3715,13 +3517,14 @@ extends Modelica.Icons.ExamplesPackage; "The simple chemical reaction A+B<->C with equilibrium [C]/([A]*[B]) = 2, where [A] is molar concentration of A in water" extends Modelica.Icons.Example; - Chemical.Sources.PureSubstance A annotation (Placement(transformation(extent={{-28,42},{-8,62}}))); + Chemical.Boundaries.PureSubstance A annotation (Placement(transformation(extent={{-28,42},{-8,62}}))); Chemical.Sensors.DissociationCoefficient reaction(nP=1, nS=2) annotation (Placement(transformation(extent={{10,32},{30,52}}))); - Chemical.Sources.PureSubstance B annotation (Placement(transformation(extent={{-28,16},{-8,36}}))); + Chemical.Boundaries.PureSubstance B annotation (Placement(transformation(extent={{-28,16},{-8,36}}))); Modelica.Blocks.Math.InverseBlockConstraints inverseBlockConstraints annotation (Placement(transformation(extent={{-42,-80},{82,80}}))); - Chemical.Sources.ExternalElectroChemicalPotential C(usePotentialInput=true) annotation (Placement(transformation(extent={{60,32},{40,52}}))); + Chemical.Boundaries.ExternalElectroChemicalPotential C(usePotentialInput=true) + annotation (Placement(transformation(extent={{60,32},{40,52}}))); Modelica.Blocks.Sources.Constant K(k=2*55.508) annotation (Placement(transformation(extent={{-92,-10},{-72,10}}))); equation @@ -3757,32 +3560,34 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{60,-40},{96,70}}))); - Chemical.Sources.PureSubstance Ag(substanceData=Chemical.Substances.Silver_solid()) annotation (Placement(transformation(extent={{-80,-28},{-60,-8}}))); - Chemical.Sources.PureSubstance Cl(substanceData=Chemical.Substances.Chloride_aqueous()) + Chemical.Boundaries.PureSubstance Ag(substanceData=Chemical.Substances.Silver_solid()) + annotation (Placement(transformation(extent={{-80,-28},{-60,-8}}))); + Chemical.Boundaries.PureSubstance Cl(substanceData=Chemical.Substances.Chloride_aqueous()) annotation (Placement(transformation(extent={{-8,-36},{-28,-16}}))); - Chemical.Sources.PureSubstance AgCl(substanceData=Chemical.Substances.SilverChloride_solid()) + Chemical.Boundaries.PureSubstance AgCl(substanceData=Chemical.Substances.SilverChloride_solid()) annotation (Placement(transformation(extent={{-80,12},{-60,32}}))); - Chemical.Sources.ExternalIdealGasSubstance H2( + Chemical.Boundaries.ExternalIdealGasSubstance H2( substanceData=Chemical.Substances.Hydrogen_gas(), PartialPressure=100000, TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); - Chemical.Sources.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) annotation (Placement(transformation(extent={{18,-36},{38,-16}}))); + Chemical.Boundaries.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) + annotation (Placement(transformation(extent={{18,-36},{38,-16}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,64},{14,84}}))); - Chemical.Components.Reaction electrodeReaction( + Chemical.Processes.Reaction electrodeReaction( nP=2, p={2,2}, nS=1) annotation (Placement(transformation( extent={{-10,10},{10,-10}}, rotation=270, origin={52,6}))); - Chemical.Components.Reaction electrodeReaction1(nS=2, nP=2) + Chemical.Processes.Reaction electrodeReaction1(nS=2, nP=2) annotation (Placement(transformation( extent={{-10,10},{10,-10}}, rotation=90, origin={-40,6}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{86,-26},{66,-6}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{86,-26},{66,-6}}))); equation connect(Ag.port_a, electrodeReaction1.substrates[1]) annotation (Line( @@ -3841,15 +3646,17 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-94,-50},{-56,58}}))); - Chemical.Sources.PureSubstance Pb(substanceData=Chemical.Substances.Lead_solid()) annotation (Placement(transformation(extent={{84,-34},{64,-14}}))); - Chemical.Sources.PureSubstance HSO4(substanceData=Chemical.Substances.HydrogenSulfate_aqueous()) + Chemical.Boundaries.PureSubstance Pb(substanceData=Chemical.Substances.Lead_solid()) + annotation (Placement(transformation(extent={{84,-34},{64,-14}}))); + Chemical.Boundaries.PureSubstance HSO4(substanceData=Chemical.Substances.HydrogenSulfate_aqueous()) annotation (Placement(transformation(extent={{-22,-58},{-2,-38}}))); - Chemical.Sources.PureSubstance PbSO4_(substanceData=Chemical.Substances.LeadSulfate_solid()) + Chemical.Boundaries.PureSubstance PbSO4_(substanceData=Chemical.Substances.LeadSulfate_solid()) annotation (Placement(transformation(extent={{84,4},{64,24}}))); - Chemical.Sources.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) annotation (Placement(transformation(extent={{6,-28},{26,-8}}))); + Chemical.Boundaries.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) + annotation (Placement(transformation(extent={{6,-28},{26,-8}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,60},{14,80}}))); - Chemical.Components.Reaction electrodeReaction( + Chemical.Processes.Reaction electrodeReaction( nP=2, nS=4, s={1,1,3,2}, @@ -3857,7 +3664,7 @@ extends Modelica.Icons.ExamplesPackage; extent={{-10,10},{10,-10}}, rotation=90, origin={-42,14}))); - Chemical.Components.Reaction electrodeReaction1( + Chemical.Processes.Reaction electrodeReaction1( nS=2, nP=3, p={1,1,2}) annotation (Placement(transformation( @@ -3865,12 +3672,13 @@ extends Modelica.Icons.ExamplesPackage; rotation=90, origin={44,14}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{84,32},{64,52}}))); - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-86,-12},{-66,8}}))); - Chemical.Sources.PureSubstance PbO2(substanceData=Chemical.Substances.LeadDioxide_solid()) + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{84,32},{64,52}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-86,-12},{-66,8}}))); + Chemical.Boundaries.PureSubstance PbO2(substanceData=Chemical.Substances.LeadDioxide_solid()) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-74,-30}))); - Chemical.Sources.PureSubstance H2O(substanceData=Chemical.Substances.Water_liquid()) annotation (Placement(transformation(extent={{-2,-10},{-22,10}}))); - Chemical.Sources.PureSubstance PbSO4(substanceData=Chemical.Substances.LeadSulfate_solid()) + Chemical.Boundaries.PureSubstance H2O(substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-2,-10},{-22,10}}))); + Chemical.Boundaries.PureSubstance PbSO4(substanceData=Chemical.Substances.LeadSulfate_solid()) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-74,32}))); equation @@ -3946,25 +3754,26 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{60,-40},{96,70}}))); - Chemical.Sources.PureSubstance H2O(substanceData=Chemical.Substances.Water_liquid()) annotation (Placement(transformation(extent={{-8,-36},{-28,-16}}))); - Chemical.Sources.PureSubstance O2(redeclare package stateOfMatter = - Interfaces.IdealGas, substanceData=Chemical.Substances.Oxygen_gas()) + Chemical.Boundaries.PureSubstance H2O(substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-8,-36},{-28,-16}}))); + Chemical.Boundaries.PureSubstance O2(redeclare package stateOfMatter = Interfaces.IdealGas, substanceData=Chemical.Substances.Oxygen_gas()) annotation (Placement(transformation(extent={{-80,12},{-60,32}}))); - Chemical.Sources.ExternalIdealGasSubstance H2( + Chemical.Boundaries.ExternalIdealGasSubstance H2( substanceData=Chemical.Substances.Hydrogen_gas(), PartialPressure=100000, TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); - Chemical.Sources.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) annotation (Placement(transformation(extent={{18,-36},{38,-16}}))); + Chemical.Boundaries.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) + annotation (Placement(transformation(extent={{18,-36},{38,-16}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,64},{14,84}}))); - Chemical.Components.Reaction electrodeReaction( + Chemical.Processes.Reaction electrodeReaction( nP=2, p={2,2}, nS=1) annotation (Placement(transformation( extent={{-10,10},{10,-10}}, rotation=270, origin={52,6}))); - Chemical.Components.Reaction electrodeReaction1( + Chemical.Processes.Reaction electrodeReaction1( s={4}, p={2,8,8}, nS=1, @@ -3972,8 +3781,8 @@ extends Modelica.Icons.ExamplesPackage; extent={{-10,10},{10,-10}}, rotation=90, origin={-40,6}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{86,-26},{66,-6}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{86,-26},{66,-6}}))); equation connect(H2O.port_a, electrodeReaction1.substrates[1]) annotation (Line( @@ -4023,13 +3832,13 @@ extends Modelica.Icons.ExamplesPackage; model WaterElectrolysis "Water electrolysis" extends Modelica.Icons.Example; - Chemical.Components.Substance O2_gas( + Chemical.Boundaries.Substance O2_gas( substanceData=Chemical.Substances.Oxygen_gas(), redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, use_mass_start=false, amountOfSubstance_start=0.001) annotation (Placement(transformation(extent={{-22,-6},{-2,14}}))); - Chemical.Components.Substance H2_gas( + Chemical.Boundaries.Substance H2_gas( redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, substanceData=Chemical.Substances.Hydrogen_gas(), use_mass_start=false, @@ -4039,7 +3848,7 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution water(temperature_start=310.15) annotation (Placement(transformation(extent={{-28,-80},{18,-46}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-42,70},{-22,90}}))); - Chemical.Components.Reaction reaction( + Chemical.Processes.Reaction reaction( nS=2, s={2,4}, nP=3, @@ -4047,8 +3856,8 @@ extends Modelica.Icons.ExamplesPackage; extent={{11,11},{-11,-11}}, rotation=180, origin={-23,-31}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{84,-38},{64,-18}}))); - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-84,-34},{-64,-14}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{84,-38},{64,-18}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-84,-34},{-64,-14}}))); Modelica.Electrical.Analog.Basic.Resistor resistor(R=1) annotation (Placement(transformation(extent={{-36,38},{-16,58}}))); Modelica.Electrical.Analog.Sensors.CurrentSensor currentSensor @@ -4059,8 +3868,7 @@ extends Modelica.Icons.ExamplesPackage; annotation (Placement(transformation(extent={{18,38},{-2,58}}))); Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{38,26},{58,46}}))); - Components.Substance liquidWater(substanceData= - Chemical.Substances.Water_liquid(), mass_start=1) + Boundaries.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{-14,-72},{6,-52}}))); equation connect(electrone1.pin,voltageSensor. p) annotation (Line( @@ -4117,24 +3925,24 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-30,-60},{38,6}}))); - Chemical.Sources.ExternalIdealGasSubstance H2( + Chemical.Boundaries.ExternalIdealGasSubstance H2( substanceData=Chemical.Substances.Hydrogen_gas(), PartialPressure=100000, TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-6,-22},{14,-2}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,64},{14,84}}))); - Chemical.Components.Reaction electrodeReaction( + Chemical.Processes.Reaction electrodeReaction( p={2,2}, nS=1, nP=2) annotation (Placement(transformation( extent={{-10,10},{10,-10}}, rotation=270, origin={52,6}))); - Chemical.Components.Reaction electrodeReaction1( + Chemical.Processes.Reaction electrodeReaction1( s={4}, p={2,8,8}, nS=1, @@ -4143,20 +3951,18 @@ extends Modelica.Icons.ExamplesPackage; rotation=90, origin={-40,0}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{62,54},{82,74}}))); - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{-6,-54},{14,-34}}))); - Sources.ExternalIdealGasSubstance O2_( + Boundaries.ExternalIdealGasSubstance O2_( substanceData=Chemical.Substances.Oxygen_gas(), PartialPressure=100000, - TotalPressure=100000) - annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); + TotalPressure=100000) annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); equation connect(H.solution, solution1.solution) annotation (Line(points={{-2,-22},{ -2,-30},{24.4,-30},{24.4,-59.34}}, @@ -4220,28 +4026,23 @@ extends Modelica.Icons.ExamplesPackage; model AcetoclasticMethanogenesis extends Modelica.Icons.Example; Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); - Components.Substance CH3COOH( + Boundaries.Substance CH3COOH( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.AceticAcid_aqueous(), - mass_start=0.001) "Acetic acid" - annotation (Placement(transformation(extent={{-72,30},{-52,50}}))); - Components.Substance CH4( + mass_start=0.001) "Acetic acid" annotation (Placement(transformation(extent={{-72,30},{-52,50}}))); + Boundaries.Substance CH4( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Methan_aqueous(), - mass_start=0.001) "Methan" - annotation (Placement(transformation(extent={{26,48},{46,68}}))); - Components.Substance CO2( + mass_start=0.001) "Methan" annotation (Placement(transformation(extent={{26,48},{46,68}}))); + Boundaries.Substance CO2( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - mass_start=0.001) - annotation (Placement(transformation(extent={{56,10},{76,30}}))); - Components.Substance Water( + mass_start=0.001) annotation (Placement(transformation(extent={{56,10},{76,30}}))); + Boundaries.Substance Water( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) - annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); - Components.Reaction reaction(nS=1, nP=2) - "Acetoclastic (heterotrophic) methanogenesis" + mass_start=1) annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); + Processes.Reaction reaction(nS=1, nP=2) "Acetoclastic (heterotrophic) methanogenesis" annotation (Placement(transformation(extent={{-20,30},{0,50}}))); equation connect(CH3COOH.port_a, reaction.substrates[1]) @@ -4265,33 +4066,28 @@ extends Modelica.Icons.ExamplesPackage; model HydrogenotrophicMethanogenesis extends Modelica.Icons.Example; Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); - Components.Substance CH4( + Boundaries.Substance CH4( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Methan_aqueous(), - mass_start=0.001) "Methan" - annotation (Placement(transformation(extent={{32,70},{52,90}}))); - Components.Substance CO2( + mass_start=0.001) "Methan" annotation (Placement(transformation(extent={{32,70},{52,90}}))); + Boundaries.Substance CO2( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - mass_start=0.001) - annotation (Placement(transformation(extent={{-68,40},{-48,60}}))); - Components.Substance H2O( + mass_start=0.001) annotation (Placement(transformation(extent={{-68,40},{-48,60}}))); + Boundaries.Substance H2O( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) - annotation (Placement(transformation(extent={{36,36},{56,56}}))); - Components.Reaction reaction( + mass_start=1) annotation (Placement(transformation(extent={{36,36},{56,56}}))); + Processes.Reaction reaction( KC=1e-7, s={4,1}, p={1,2}, nS=2, - nP=2) "Hydrogenotrophic (autotrophic) methanogenesis" - annotation (Placement(transformation(extent={{-18,50},{2,70}}))); - Components.Substance H2( + nP=2) "Hydrogenotrophic (autotrophic) methanogenesis" annotation (Placement(transformation(extent={{-18,50},{2,70}}))); + Boundaries.Substance H2( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Hydrogen_aqueous(), - mass_start=0.001) - annotation (Placement(transformation(extent={{-74,66},{-54,86}}))); + mass_start=0.001) annotation (Placement(transformation(extent={{-74,66},{-54,86}}))); equation connect(H2O.solution, solution.solution) annotation (Line(points={{40,36}, {40,22},{60,22},{60,-98}}, color={127,127,0})); @@ -4326,17 +4122,17 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-30,-96},{38,6}}))); - Chemical.Sources.ExternalIdealGasSubstance CH4( + Chemical.Boundaries.ExternalIdealGasSubstance CH4( substanceData=Chemical.Substances.Methan_gas(), PartialPressure=100000, TotalPressure=100000) annotation (Placement(transformation(extent={{22,26},{42,46}}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-6,-22},{14,-2}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-20,62},{0,82}}))); - Chemical.Components.Reaction electrodeReaction( + Chemical.Processes.Reaction electrodeReaction( s={1,8,8}, p={1,2}, nP=2, @@ -4344,7 +4140,7 @@ extends Modelica.Icons.ExamplesPackage; extent={{-10,10},{10,-10}}, rotation=90, origin={52,6}))); - Chemical.Components.Reaction electrodeReaction1( + Chemical.Processes.Reaction electrodeReaction1( s={4}, p={2,8,8}, nS=1, @@ -4353,25 +4149,22 @@ extends Modelica.Icons.ExamplesPackage; rotation=90, origin={-40,0}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{46,52},{66,72}}))); - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{-6,-80},{14,-60}}))); - Sources.ExternalIdealGasSubstance O2_( + Boundaries.ExternalIdealGasSubstance O2_( substanceData=Chemical.Substances.Oxygen_gas(), PartialPressure=100000, - TotalPressure=100000) - annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); - Sources.ExternalIdealGasSubstance CO2( + TotalPressure=100000) annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); + Boundaries.ExternalIdealGasSubstance CO2( substanceData=Chemical.Substances.CarbonDioxide_gas(), PartialPressure=100000, - TotalPressure=100000) - annotation (Placement(transformation(extent={{88,-90},{68,-70}}))); + TotalPressure=100000) annotation (Placement(transformation(extent={{88,-90},{68,-70}}))); Modelica.Electrical.Analog.Sources.ConstantVoltage constantVoltage(V=12) annotation (Placement(transformation(extent={{-80,78},{-60,98}}))); Modelica.Electrical.Analog.Basic.Resistor resistor(R=0.01) @@ -4448,20 +4241,20 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-90},{92,14}}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-84,-14},{-64,6}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,64},{14,84}}))); - Chemical.Components.Reaction electrodeReaction( + Chemical.Processes.Reaction electrodeReaction( p={2,2}, nP=2, nS=1) annotation (Placement(transformation( extent={{-10,10},{10,-10}}, rotation=270, origin={50,16}))); - Chemical.Components.Reaction electrodeReaction1( + Chemical.Processes.Reaction electrodeReaction1( s={4}, p={2,8,8}, nS=1, @@ -4470,42 +4263,36 @@ extends Modelica.Icons.ExamplesPackage; rotation=90, origin={-36,28}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,38},{68,58}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,38},{68,58}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{22,54},{42,74}}))); - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{78,-28},{58,-8}}))); - Sources.ExternalIdealGasSubstance O2_( + Boundaries.ExternalIdealGasSubstance O2_( substanceData=Chemical.Substances.Oxygen_gas(), PartialPressure=100000, - TotalPressure=100000) - annotation (Placement(transformation(extent={{0,36},{-20,56}}))); - Components.Substance CH4( + TotalPressure=100000) annotation (Placement(transformation(extent={{0,36},{-20,56}}))); + Boundaries.Substance CH4( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Methan_aqueous(), - mass_start=0.001) "Methan" - annotation (Placement(transformation(extent={{74,-64},{54,-44}}))); - Components.Substance CO2( + mass_start=0.001) "Methan" annotation (Placement(transformation(extent={{74,-64},{54,-44}}))); + Boundaries.Substance CO2( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - mass_start=0.1) - annotation (Placement(transformation(extent={{-72,-76},{-52,-56}}))); - Components.Reaction reaction( + mass_start=0.1) annotation (Placement(transformation(extent={{-72,-76},{-52,-56}}))); + Processes.Reaction reaction( KC=1e-7, s={4,1}, p={1,2}, nS=2, - nP=2) "Hydrogenotrophic (autotrophic) methanogenesis" - annotation (Placement(transformation(extent={{0,-54},{20,-34}}))); - Components.Substance H2( + nP=2) "Hydrogenotrophic (autotrophic) methanogenesis" annotation (Placement(transformation(extent={{0,-54},{20,-34}}))); + Boundaries.Substance H2( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.Hydrogen_aqueous(), - mass_start=5e-11) - annotation (Placement(transformation(extent={{-76,-44},{-56,-24}}))); + mass_start=5e-11) annotation (Placement(transformation(extent={{-76,-44},{-56,-24}}))); Modelica.Electrical.Analog.Sources.ConstantVoltage constantVoltage(V=12) annotation (Placement(transformation(extent={{-72,84},{-52,104}}))); Modelica.Electrical.Analog.Basic.Resistor resistor(R=0.01) @@ -4591,13 +4378,13 @@ extends Modelica.Icons.ExamplesPackage; Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-90},{92,14}}))); - Chemical.Components.Substance H( + Chemical.Boundaries.Substance H( substanceData=Chemical.Substances.Proton_aqueous(), use_mass_start=false, amountOfSubstance_start=1e-4) annotation (Placement(transformation(extent={{-84,-14},{-64,6}}))); Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor annotation (Placement(transformation(extent={{-6,64},{14,84}}))); - Chemical.Components.Reaction electrodeReaction1( + Chemical.Processes.Reaction electrodeReaction1( s={4}, p={2,8,8}, nS=1, @@ -4606,31 +4393,27 @@ extends Modelica.Icons.ExamplesPackage; rotation=90, origin={-36,28}))); - Chemical.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + Chemical.Boundaries.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) - Chemical.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,38},{68,58}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,38},{68,58}}))); //(substanceData=Chemical.Examples.Substances.Electrone_solid()) Modelica.Electrical.Analog.Basic.Ground ground annotation (Placement(transformation(extent={{22,54},{42,74}}))); - Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), - mass_start=1) + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) annotation (Placement(transformation(extent={{78,-28},{58,-8}}))); - Sources.ExternalIdealGasSubstance O2_( + Boundaries.ExternalIdealGasSubstance O2_( substanceData=Chemical.Substances.Oxygen_gas(), PartialPressure=100000, - TotalPressure=100000) - annotation (Placement(transformation(extent={{0,36},{-20,56}}))); - Components.Substance AcAc( + TotalPressure=100000) annotation (Placement(transformation(extent={{0,36},{-20,56}}))); + Boundaries.Substance AcAc( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.AceticAcid_aqueous(), - mass_start=0.001) "Acetic Acid" - annotation (Placement(transformation(extent={{60,-60},{40,-40}}))); - Components.Substance CO2( + mass_start=0.001) "Acetic Acid" annotation (Placement(transformation(extent={{60,-60},{40,-40}}))); + Boundaries.Substance CO2( redeclare package stateOfMatter = Interfaces.Incompressible, substanceData=Chemical.Substances.CarbonDioxide_aqueous(), - mass_start=1) - annotation (Placement(transformation(extent={{-10,-34},{10,-14}}))); - Components.Reaction reaction( + mass_start=1) annotation (Placement(transformation(extent={{-10,-34},{10,-14}}))); + Processes.Reaction reaction( s={2,8,8}, p={1,2}, nS=3, @@ -4709,4 +4492,206 @@ extends Modelica.Icons.ExamplesPackage; end ElectrochemicalAcetateProduction; end ClimateChange; + model LeadAcidBattery_ "The electrochemical cell: PbSO4(s) | Pb(s) | HSO4-(aq) , H+(aq) | PbO2(s) | PbSO4(s) + 2 H2O" + extends Modelica.Icons.Example; + + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{24,-76},{58,32}}))); + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-80,-78},{-46,30}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-26,-80},{2,20}}))); + + Chemical.Boundaries.Substance Pb( + substanceData=Chemical.Substances.Lead_solid(), + use_mass_start=false, + amountOfSubstance_start=50) annotation (Placement(transformation(extent={{50,-66},{30,-46}}))); + Chemical.Boundaries.Substance HSO4( + substanceData=Chemical.Substances.HydrogenSulfate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-70},{-22,-50}}))); + Chemical.Boundaries.Substance PbSO4_( + useInlet=true, + useOutlet=false, + amountOfSubstance_start(displayUnit="mol") = 0.001, + substanceData=Chemical.Substances.LeadSulfate_solid(), + use_mass_start=false) annotation (Placement(transformation(extent={{32,-30},{52,-10}}))); + Chemical.Boundaries.Substance H( + useInlet=true, + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-40},{-22,-20}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-32,72},{-12,92}}))); + Chemical.Processes.Reaction electrodeReaction( + s={1,1,3,2}, + p={1,2}, + nS=4, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-36,-14}))); + Chemical.Processes.Reaction electrodeReaction1( + p={1,1,2}, + nS=2, + nP=3) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=90, + origin={14,-16}))); + + Chemical.Boundaries.ElectronTransfer electrone(useInlet=true, useOutlet=false) annotation (Placement(transformation(extent={{30,2},{50,22}}))); + Chemical.Boundaries.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-72,-38},{-52,-18}}))); + Chemical.Boundaries.Substance PbO2( + substanceData=Chemical.Substances.LeadDioxide_solid(), + use_mass_start=false, + amountOfSubstance_start=50) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-60,-58}))); + Boundaries.Substance H2O( + useInlet=true, + useOutlet=false, mass_start(displayUnit="g") = 0.114, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-22,-6},{-2,14}}))); + Chemical.Boundaries.Substance PbSO4( + useInlet=true, + useOutlet=false, + amountOfSubstance_start=0.001, + substanceData=Chemical.Substances.LeadSulfate_solid(), + use_mass_start=false) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={-60,6}))); + + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{16,30},{36,50}}))); + Modelica.Electrical.Analog.Basic.Resistor resistor(R=1) + annotation (Placement(transformation(extent={{-14,40},{6,60}}))); + Modelica.Electrical.Analog.Sensors.CurrentSensor currentSensor + annotation (Placement(transformation(extent={{-56,40},{-36,60}}))); + + Real density, molality, totalmolality, voltage; + inner Modelica.Fluid.System system(T_ambient=299.15) + annotation (Placement(transformation(extent={{62,64},{82,84}}))); + equation + density = solution1.solution.m/solution1.solution.V; + totalmolality = solution1.solution.n/((H2O.x*solution1.solution.n)*H2O.substanceData.MolarWeight); + molality = HSO4.x*solution1.solution.n/((H2O.x*solution1.solution.n)*H2O.substanceData.MolarWeight); + voltage = voltageSensor.v; + + connect(HSO4.solution, solution1.solution) annotation (Line( + points={{-6,-70},{-6,-70},{-6,-78},{-3.6,-78},{-3.6,-79}}, + color={127,127,0})); + connect(H.solution, solution1.solution) annotation (Line(points={{-6,-40},{-6,-78},{-3.6,-78},{-3.6,-79}}, + color={127,127,0})); + connect(H2O.solution, solution1.solution) annotation (Line( + points={{-18,-6},{-18,-79},{-3.6,-79}}, + color={127,127,0})); + connect(Pb.solution, anode.solution) annotation (Line( + points={{46,-66},{46,-74.92},{51.2,-74.92}}, + color={127,127,0})); + connect(PbSO4_.solution, anode.solution) annotation (Line( + points={{36,-30},{36,-74.92},{51.2,-74.92}}, + color={127,127,0})); + connect(PbO2.solution, cathode.solution) annotation (Line( + points={{-66,-68},{-66,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, + color={127,127,0})); + connect(electrone1.pin, voltageSensor.p) annotation (Line( + points={{-62,-18.2},{-82,-18.2},{-82,50},{-64,50},{-64,82},{-32,82}}, + color={0,0,255})); + connect(electrone.pin, voltageSensor.n) annotation (Line( + points={{40,21.8},{40,50},{26,50},{26,82},{-12,82},{-12,82}}, + color={0,0,255})); + connect(electrone.solution, anode.solution) annotation (Line( + points={{34,2},{34,-74.92},{51.2,-74.92}}, + color={127,127,0})); + connect(electrone.pin, ground.p) annotation (Line( + points={{40,21.8},{40,50},{26,50}}, + color={0,0,255})); + connect(electrone1.pin, currentSensor.p) annotation (Line( + points={{-62,-18.2},{-82,-18.2},{-82,50},{-56,50}}, + color={0,0,255})); + connect(currentSensor.n, resistor.p) annotation (Line( + points={{-36,50},{-14,50}}, + color={0,0,255})); + connect(resistor.n, electrone.pin) annotation (Line( + points={{6,50},{40,50},{40,21.8}}, + color={0,0,255})); + connect(PbSO4.solution, cathode.solution) annotation (Line( + points={{-54,-4},{-54,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, + color={127,127,0})); + connect(electrone1.solution, cathode.solution) annotation (Line( + points={{-68,-38},{-66,-38},{-66,-70},{-60,-70},{-60,-76.92},{-52.8, + -76.92}}, + color={127,127,0})); + + connect(PbO2.outlet, electrodeReaction.substrates[1]) + annotation (Line( + points={{-50,-58},{-36,-58},{-36,-34},{-36.375,-34},{-36.375,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(HSO4.outlet, electrodeReaction.substrates[2]) + annotation (Line( + points={{-22,-60},{-36,-60},{-36,-34},{-36.125,-34},{-36.125,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(H.outlet, electrodeReaction.substrates[3]) + annotation (Line( + points={{-22,-30},{-35.875,-30},{-35.875,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone1.outlet, electrodeReaction.substrates[4]) + annotation (Line( + points={{-52,-28},{-35.625,-28},{-35.625,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction.products[1], PbSO4.inlet) + annotation (Line( + points={{-36.25,-4},{-36,-4},{-36,6},{-50,6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction.products[2], H2O.inlet) + annotation (Line( + points={{-35.75,-4},{-35.75,4},{-22,4}}, + color={158,66,200}, + thickness=0.5)); + connect(Pb.outlet, electrodeReaction1.substrates[1]) + annotation (Line( + points={{30,-56},{14.25,-56},{14.25,-26}}, + color={158,66,200}, + thickness=0.5)); + connect(HSO4.outlet, electrodeReaction1.substrates[2]) + annotation (Line( + points={{-22,-60},{13.75,-60},{13.75,-26}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction1.products[1], PbSO4_.inlet) + annotation (Line( + points={{14.3333,-6},{14.3333,-2},{28,-2},{28,-20},{32,-20}}, + color={158,66,200}, + thickness=0.5)); + connect(H.inlet, electrodeReaction1.products[2]) + annotation (Line( + points={{-2,-30},{4,-30},{4,-2},{14,-2},{14,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone.inlet, electrodeReaction1.products[3]) + annotation (Line( + points={{30,12},{13.6667,12},{13.6667,-6}}, + color={158,66,200}, + thickness=0.5)); + annotation ( + experiment(StopTime=47800, __Dymola_Algorithm="Dassl"), + Documentation(revisions= + " +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

The lead-acid electrochemical cells are characterized by two chemical reactions:

+ + + +
PbO2 + HSO4- + 3 H+ +2 e- ↔ PbSO4 + 2 H2O(1)
Pb + HSO4- ↔ PbSO4 + H+ + 2 e-(2)
+

The building of one cell of a lead-acid battery starts with the definition of three solutions: two for the lead elec-trodes and one for the liquid-acid solution (Figure 1A). This can be done by dragging and dropping the library class ‘Components.Solution’ into the diagram. We called the first instance “cathode”, the second “solution” and the last “anode”. We set the parameter ‘Electri-calGround’ as “false” for all of these solutions in order to attain the possibility of non-zero voltages. Now we can specify the chemical substances inside the chemical solutions. We drag and drop the library class ‘Compo-nents.Substance’ into the “solution” as chemical sub-stances (Figure 1B). H2O(liquid), H+(aqueous) and HSO4-(aqueous) representing the liquid aqueous solu-tion of sulfuric acid. PbSO4(solid) and PbO2(solid) are placed in the “cathode”, representing the elements of the positive electrode. The substances Pb(solid) and aP-bSO4(solid) are placed into the “anode”, representing the elements of the negative electrode. All of these sub-stances must be given unique names (e.g., “PbSO4” for the cathode and “aPbSO4” for the anode), because the Modelica language does not support two instances with the same name in a single class.

+

+

Figure 1) The building of one electro-chemical cell of a lead-acid battery in four steps: A) adding chemical solutions, B) adding chemical substances, C) adding electron transfers and D) adding chemical reactions.

+

As mentioned above, the appropriate substance data for all these substances must be selected as predefined parametric records, e.g., ‘Exam-ples.Substances.Water_liquid’, ‘.Lead_solid’, ‘.Lead_dioxide_solid’, ‘.Lead_sulfate_solid’, and so on. The last, very special substance to be included is an electron. This class is called ‘Compo-nents.ElectronTransfer’ and it must be added in order for each electrode to transfer electron from the chemical reaction to the electric circuit (Figure 1C). Each of these substances must be connected to the appropriate solu-tion using a solution port situated in the bottom of the component’s icons to indicate that they are all mixed in the solution. By having all these substances, it is possi-ble to implement the chemical reactions. Dragging and dropping the library class ‘Components.Reaction’ for both chemical reactions, and setting their parameters as an appropriate number of reactants, products and stoi-chiometry, allows the connection of each substance with the reaction, as expressed in reaction (1) and reaction (2). This setting can be done using the parameter dialog of the cathode chemical reaction (1) as there are four types of substrates (nS=4) with stoichiometric coeffi-cients: one for the first and second reactant, three for the third reactant and two for the fourth reactant (s={1,1,3,2}). There are also two types of products (nP=2) with stoichiometry: one for PbSO4 and two for water (p={1,2}), following the chemical scheme of the first chemical reaction above. After setting the number of reactants and products, it is possible to connect the substances with reactions. Each instance of reaction has an array of connectors for substrates and an array of con-nectors for products; the user must be very careful to connect each element of these arrays in the same order as defined by stoichiometric coefficients. This means that, for example, the water must be connected in index 2 to products of the first chemical reaction, because we had already selected the order of products by setting the array of stoichiometric coefficients in reaction (1). The chemical reaction (2) must be set analogically as nS=2, nP=3, p={1,1,2} with connections of substance ports of Pb to substrate[1], HSO4- to substrate[2], PbSO4 to prod-uct[1], H+ to product[2] and e- to product[3], as repre-sented in Figure 1D.

+

The electrochemical cell has already been imple-mented at this stage. However, the simulation requires the initial state of substances, which for the fully charged battery means that almost all elements of the cathode are PbO2 and almost all elements of the anode are Pb. In this state, the sulfuric acid can be concen-trated, which increases the effectiveness of the electro-chemical cell. To set this state, it is possible to just dou-ble-click on PbO2 and Pb and set the amount, e.g., 1mol. To set the pure concentrated sulfuric acid we can also set the amount of SO4- and H+ as 1mol. This fully charged ideal state is ready to simulate when it is con-nected to the electric ground via one of the electric ports of the one electron transfer component.

+

These batteries can be connected to any electrical cir-cuit that is slowly discharging. For example, if we only connect the simple electric resistance of 1 Ohm as ex-pressed in Figure 1D, then the simulation of the dis-charging process over 13 hours and 45 minutes gives the results of electric current and electric potential, as can be seen in Figure 2. The exchange of the resistor with a voltage source can simulate the charging process for a discharged cell.

+

+

Figure 2) Discharging simulation of the lead-acid battery cell from Figure 2D, with the initial amount of substances as described in the text.

+")); + end LeadAcidBattery_; end Examples; diff --git a/Chemical/Interfaces.mo b/Chemical/Interfaces.mo index 45c3767..4219981 100644 --- a/Chemical/Interfaces.mo +++ b/Chemical/Interfaces.mo @@ -1,407 +1,7 @@ -within Chemical; +within Chemical; package Interfaces "Chemical interfaces" extends Modelica.Icons.InterfacesPackage; - connector SubstancePort - "Electro-chemical potential and molar change of the substance in the solution" - - Modelica.Units.SI.ChemicalPotential u - "Electro-chemical potential of the substance in the solution"; - - flow Modelica.Units.SI.MolarFlowRate q - "Molar change of the substance"; - - //with molar flow of substance heat energy is changing also.. - stream Modelica.Units.SI.MolarEnthalpy h_outflow - "Outgoing molar enthalphy"; - - annotation (Documentation(revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-", info=" -

Definition of electro-chemical potential of the substance:

-

u(x,T,v) = u°(T) + R*T*ln(gamma*x) + z*F*v

-

u°(T) = DfG(T) = DfH - T * DfS

-

where

-

x .. mole fraction of the substance in the solution

-

T .. temperature in Kelvins

-

v .. eletric potential of the solution

-

z .. elementary charge of the substance (like -1 for electron, +2 for Ca^2+)

-

R .. gas constant

-

F .. Faraday constant

-

gamma .. activity coefficient

-

u°(T) .. chemical potential of pure substance

-

DfG(T) .. free Gibbs energy of formation of the substance at current temperature T.

-

DfH .. free enthalpy of formation of the substance

-

DfS .. free entropy of formation of the substance

-


Be carefull, DfS is not the same as absolute entropy of the substance S° from III. thermodinamic law! It must be calculated from tabulated value of DfG(298.15 K) and DfH as DfS=(DfH - DfG)/298.15.

-")); - end SubstancePort; - - connector SubstancePort_a - "Electro-chemical potential and molar flow of the substance in the solution" - extends SubstancePort; - - annotation ( - defaultComponentName="port_a", - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, - 100}}), graphics={Rectangle( - extent={{-20,10},{20,-10}}, - lineColor={158,66,200}),Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={158,66,200}, - fillColor={158,66,200}, - fillPattern=FillPattern.Solid)}), - Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), - graphics={Rectangle( - extent={{-40,40},{40,-40}}, - lineColor={158,66,200}, - fillColor={158,66,200}, - fillPattern=FillPattern.Solid, - lineThickness=1), - Text(extent = {{-160,110},{40,50}}, lineColor={172,72,218}, textString = "%name")}), - Documentation(info=" -

Chemical port with internal definition of the substance inside the component.

-", - revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstancePort_a; - - connector SubstancePort_b - "Electro-chemical potential and molar flow of the substance in the solution" - extends SubstancePort; - - annotation ( - defaultComponentName="port_b", - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, - 100}}), graphics={Rectangle( - extent={{-20,10},{20,-10}}, - lineColor={158,66,200}),Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={158,66,200}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid)}), - Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), - graphics={Rectangle( - extent={{-40,40},{40,-40}}, - lineColor={158,66,200}, - lineThickness=1, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Text(extent = {{-160,110},{40,50}}, lineColor={172,72,218}, textString = "%name")}), - Documentation(info=" -

Chemical port with external definition of the substance outside the component.

-", - revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstancePort_b; - - partial model OnePort "Base model for chemical process" - - SubstancePort_b port_a annotation (Placement(transformation(extent={{-110,-10}, - {-90,10}}), iconTransformation(extent={{-110,-10},{-90,10}}))); - SubstancePort_a port_b annotation (Placement(transformation(extent={{90,-10}, - {110,10}}), iconTransformation(extent={{90,-10},{110,10}}))); - - parameter Boolean EnthalpyNotUsed=false annotation ( - Evaluate=true, - HideResult=true, - choices(checkBox=true), - Dialog(tab="Advanced", group="Performance")); - - equation - port_a.q + port_b.q = 0; - port_a.h_outflow = - if EnthalpyNotUsed then 0 - else inStream(port_b.h_outflow); - port_b.h_outflow = - if EnthalpyNotUsed then 0 - else inStream(port_a.h_outflow); - end OnePort; - - connector SubstancePorts_a - extends SubstancePort; - annotation ( - defaultComponentName="ports_a", - Diagram(coordinateSystem( - preserveAspectRatio=false, - extent={{-50,-200},{50,200}}, - initialScale=0.2),graphics={ - Text(extent={{-73,130},{77,100}}, textString="%name"), - Rectangle( - extent={{25,-100},{-25,100}}, - lineColor={158,66,200}), - Rectangle( - extent={{-20,20},{20,-20}}, - lineColor={158,66,200}, - lineThickness=1), - Rectangle( - extent={{-20,90},{20,50}}, - lineColor={158,66,200}, - lineThickness=1), - Rectangle( - extent={{-20,-52},{20,-90}}, - lineColor={158,66,200}, - lineThickness=1)}), - Icon(coordinateSystem( - preserveAspectRatio=false, - extent={{-50,-200},{50,200}}, - initialScale=0.2),graphics={ - Rectangle( - extent={{50,-200},{-50,200}}, - lineColor={158,66,200}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,38},{40,-42}}, - lineColor={158,66,200}, - fillColor={158,66,200}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,170},{40,90}}, - lineColor={158,66,200}, - fillColor={158,66,200}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,-92},{40,-172}}, - lineColor={158,66,200}, - fillColor={158,66,200}, - fillPattern=FillPattern.Solid)})); - - end SubstancePorts_a; - - connector SubstancePorts_b - extends SubstancePort; - annotation ( - defaultComponentName="ports_b", - Diagram(coordinateSystem( - preserveAspectRatio=false, - extent={{-50,-200},{50,200}}, - initialScale=0.2),graphics={ - Text(extent={{-73,130},{77,100}}, textString="%name"), - Rectangle( - extent={{25,-100},{-25,100}}, - lineColor={158,66,200}), - Rectangle( - extent={{-20,20},{20,-20}}, - lineColor={158,66,200}, - lineThickness=1), - Rectangle( - extent={{-20,90},{20,50}}, - lineColor={158,66,200}, - lineThickness=1), - Rectangle( - extent={{-20,-52},{20,-90}}, - lineColor={158,66,200}, - lineThickness=1)}), - Icon(coordinateSystem( - preserveAspectRatio=false, - extent={{-50,-200},{50,200}}, - initialScale=0.2),graphics={ - Rectangle( - extent={{50,-200},{-50,200}}, - lineColor={158,66,200}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,38},{40,-42}}, - lineColor={158,66,200}),Rectangle( - extent={{-40,170},{40,90}}, - lineColor={158,66,200}),Rectangle( - extent={{-40,-92},{40,-172}}, - lineColor={158,66,200})})); - - end SubstancePorts_b; - - partial model PartialSubstance - - outer Modelica.Fluid.System system "System wide properties"; - - SubstancePort_a port_a "The substance" - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - - replaceable package stateOfMatter = Incompressible constrainedby StateOfMatter - "Substance model to translate data into substance properties" - annotation (choices( - choice(redeclare package stateOfMatter = - Chemical.Interfaces.Incompressible "Incompressible"), - choice(redeclare package stateOfMatter = - Chemical.Interfaces.IdealGas "Ideal Gas"), - choice(redeclare package stateOfMatter = - Chemical.Interfaces.IdealGasMSL "Ideal Gas from MSL"), - choice(redeclare package stateOfMatter = - Chemical.Interfaces.IdealGasShomate "Ideal Gas using Shomate model"))); - - parameter stateOfMatter.SubstanceData substanceData - "Definition of the substance" - annotation (choicesAllMatching = true); - - Modelica.Units.SI.MoleFraction x "Mole fraction of the substance"; - - Modelica.Units.SI.ActivityOfSolute a - "Activity of the substance (mole-fraction based)"; - - protected - Modelica.Units.SI.ActivityCoefficient gamma - "Activity coefficient of the substance"; - - Modelica.Units.SI.ChargeNumberOfIon z "Charge number of ion"; - - Modelica.Units.SI.Temperature temperature - "Temperature of the solution"; - - Modelica.Units.SI.Pressure pressure "Pressure of the solution"; - - Modelica.Units.SI.ElectricPotential electricPotential - "Electric potential of the solution"; - - Modelica.Units.SI.MoleFraction moleFractionBasedIonicStrength - "Ionic strength of the solution"; - - //Modelica.Units.SI.MolarMass molarMass "Molar mass of the substance"; - - Modelica.Units.SI.MolarEnthalpy molarEnthalpy - "Molar enthalpy of the substance"; - - Modelica.Units.SI.MolarEntropy molarEntropyPure - "Molar entropy of the pure substance"; - - Modelica.Units.SI.ChemicalPotential u0 - "Chemical potential of the pure substance"; - - Modelica.Units.SI.ChemicalPotential uPure - "Electro-Chemical potential of the pure substance"; - - Modelica.Units.SI.MolarVolume molarVolume - "Molar volume of the substance"; - - Modelica.Units.SI.MolarVolume molarVolumePure - "Molar volume of the pure substance"; - - Modelica.Units.SI.MolarVolume molarVolumeExcess - "Molar volume excess of the substance in solution (typically it is negative as can be negative)"; - - // Modelica.SIunits.MolarHeatCapacity molarHeatCapacityCp - // "Molar heat capacity of the substance at constant pressure"; - - equation - //aliases - gamma = stateOfMatter.activityCoefficient(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - z = stateOfMatter.chargeNumberOfIon(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - // molarMass = stateOfMatter.molarMass(substanceData); - - molarEnthalpy = stateOfMatter.molarEnthalpy(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - molarEntropyPure = stateOfMatter.molarEntropyPure(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - u0 = stateOfMatter.chemicalPotentialPure( - substanceData, - temperature, - pressure, - electricPotential, - moleFractionBasedIonicStrength); - uPure = stateOfMatter.electroChemicalPotentialPure( - substanceData, - temperature, - pressure, - electricPotential, - moleFractionBasedIonicStrength); - molarVolume = stateOfMatter.molarVolume(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - molarVolumePure = stateOfMatter.molarVolumePure(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - molarVolumeExcess = stateOfMatter.molarVolumeExcess(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - // molarHeatCapacityCp = stateOfMatter.molarHeatCapacityCp(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); - - //activity of the substance - a = gamma*x; - - //electro-chemical potential of the substance in the solution - port_a.u = stateOfMatter.chemicalPotentialPure( - substanceData, - temperature, - pressure, - electricPotential, - moleFractionBasedIonicStrength) - + Modelica.Constants.R*temperature*log(a) - + z*Modelica.Constants.F*electricPotential; - - port_a.h_outflow = molarEnthalpy; - - annotation ( - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end PartialSubstance; - - partial model PartialSubstanceInSolution - "Substance properties for components, where the substance is connected with the solution" - - SolutionPort solution "To connect substance with solution, where is pressented" annotation (Placement(transformation( - extent={{-70,-110},{-50,-90}}),iconTransformation(extent={{-70,-110},{ - -50,-90}}))); - - extends PartialSubstance; - - protected - Modelica.Units.SI.AmountOfSubstance amountOfSolution - "Amount of all solution particles"; - - equation - - //aliases - temperature = solution.T; - pressure = solution.p; - electricPotential = solution.v; - amountOfSolution = solution.n; - moleFractionBasedIonicStrength = solution.I; - - end PartialSubstanceInSolution; - - partial model PartialSubstanceInSolutionWithAdditionalPorts - "Substance properties for components, where the substance is connected with the solution" - - extends PartialSubstanceInSolution; - - Modelica.Units.SI.MolarFlowRate q - "Molar flow rate of the substance into the component"; - - SubstanceMassPort_a port_m "Substance mass fraction port" - annotation (Placement(transformation(extent={{92,-110},{112,-90}}))); - - SubstanceMolarityPort_a - port_c - annotation (Placement(transformation(extent={{90,90},{110,110}}))); - - equation - //molar mass flow - q=(port_a.q + port_c.q + port_m.m_flow/stateOfMatter.molarMassOfBaseMolecule(substanceData)); - - //substance mass fraction - port_m.x_mass = solution.mj/solution.m; - port_c.c = solution.nj/solution.V; - - end PartialSubstanceInSolutionWithAdditionalPorts; - - partial model PartialSubstanceSensor - "Base class for sensor based on substance and solution properties" - extends PartialSubstanceInSolution; - - equation - //solution is not changed by the sensor components - solution.dH = 0; - solution.i = 0; - solution.dV = 0; - solution.Gj = 0; - solution.nj = 0; - solution.mj = 0; - solution.Qj = 0; - solution.Ij = 0; - solution.Vj = 0; - - end PartialSubstanceSensor; - partial package StateOfMatter "Abstract package for all state of matters" replaceable partial record SubstanceData @@ -2090,205 +1690,6 @@ end solution_temperature_; end ConditionalKinetics; - connector SubstanceMassPort - - Modelica.Units.SI.MassFraction x_mass - "Mass fraction of the substance in the solution"; - - flow Modelica.Units.SI.MassFlowRate m_flow - "Mass flow rate of the substance"; - annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( - coordinateSystem(preserveAspectRatio=false))); - end SubstanceMassPort; - - connector SubstanceMassPort_a - "Mass fraction and mass flow of the substance in the solution" - extends SubstanceMassPort; - - annotation ( - defaultComponentName="port_a", - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, - 100}}), graphics={Rectangle( - extent={{-20,10},{20,-10}}, - lineColor={105,44,133}),Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={105,44,133}, - fillColor={105,44,133}, - fillPattern=FillPattern.Solid)}), - Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), - graphics={Rectangle( - extent={{-40,40},{40,-40}}, - lineColor={105,44,133}, - fillColor={105,44,133}, - fillPattern=FillPattern.Solid, - lineThickness=1), - Text(extent = {{-160,110},{40,50}}, lineColor={105,44,133}, textString = "%name")}), - Documentation(info=" -

Chemical port with internal definition of the substance inside the component.

-", - revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceMassPort_a; - - connector SubstanceMassPort_b - "Mass fraction and mass flow of the substance in the solution" - extends SubstanceMassPort; - - annotation ( - defaultComponentName="port_b", - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, - 100}}), graphics={Rectangle( - extent={{-20,10},{20,-10}}, - lineColor={105,44,133}),Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={105,44,133}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid)}), - Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), - graphics={Rectangle( - extent={{-40,40},{40,-40}}, - lineColor={105,44,133}, - lineThickness=1, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Text(extent = {{-160,110},{40,50}}, lineColor={105,44,133}, textString = "%name")}), - Documentation(info=" -

Chemical port with external definition of the substance outside the component.

-", - revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceMassPort_b; - - connector SubstanceMassPorts_a - extends SubstanceMassPort; - annotation ( - defaultComponentName="ports_a", - Diagram(coordinateSystem( - preserveAspectRatio=false, - extent={{-50,-200},{50,200}}, - initialScale=0.2),graphics={ - Text(extent={{-73,130},{77,100}}, - textString="%name", - lineColor={105,44,133}), - Rectangle( - extent={{25,-100},{-25,100}}, - lineColor={105,44,133}), - Rectangle( - extent={{-20,20},{20,-20}}, - lineColor={105,44,133}, - lineThickness=1), - Rectangle( - extent={{-20,90},{20,50}}, - lineColor={105,44,133}, - lineThickness=1), - Rectangle( - extent={{-20,-52},{20,-90}}, - lineColor={105,44,133}, - lineThickness=1)}), - Icon(coordinateSystem( - preserveAspectRatio=false, - extent={{-50,-200},{50,200}}, - initialScale=0.2),graphics={ - Rectangle( - extent={{50,-200},{-50,200}}, - lineColor={105,44,133}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,38},{40,-42}}, - lineColor={105,44,133}, - fillColor={105,44,133}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,170},{40,90}}, - lineColor={105,44,133}, - fillColor={105,44,133}, - fillPattern=FillPattern.Solid), - Rectangle( - extent={{-40,-92},{40,-172}}, - lineColor={105,44,133}, - fillColor={105,44,133}, - fillPattern=FillPattern.Solid)})); - - end SubstanceMassPorts_a; - - connector SubstanceMolarityPort - - Modelica.Units.SI.Concentration c - "Molarity of the substance in the solution"; - - flow Modelica.Units.SI.MolarFlowRate q - "Molar flow rate of the substance"; - annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( - coordinateSystem(preserveAspectRatio=false))); - end SubstanceMolarityPort; - - connector SubstanceMolarityPort_a - "Electro-chemical potential and molar flow of the substance in the solution" - extends SubstanceMolarityPort; - - annotation ( - defaultComponentName="port_a", - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, - 100}}), graphics={Rectangle( - extent={{-20,10},{20,-10}}, - lineColor={174,73,220}),Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={174,73,220}, - fillColor={174,73,220}, - fillPattern=FillPattern.Solid)}), - Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), - graphics={Rectangle( - extent={{-40,40},{40,-40}}, - lineColor={174,73,220}, - fillColor={174,73,220}, - fillPattern=FillPattern.Solid, - lineThickness=1), - Text(extent = {{-160,110},{40,50}}, lineColor={174,73,220}, textString = "%name")}), - Documentation(info=" -

Chemical port with internal definition of the substance inside the component.

-", - revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceMolarityPort_a; - - connector SubstanceMolarityPort_b - "Electro-chemical potential and molar flow of the substance in the solution" - extends SubstanceMolarityPort; - - annotation ( - defaultComponentName="port_b", - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, - 100}}), graphics={Rectangle( - extent={{-20,10},{20,-10}}, - lineColor={174,73,220}),Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={174,73,220}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid)}), - Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), - graphics={Rectangle( - extent={{-40,40},{40,-40}}, - lineColor={174,73,220}, - lineThickness=1, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Text(extent = {{-160,110},{40,50}}, lineColor={174,73,220}, textString = "%name")}), - Documentation(info=" -

Chemical port with external definition of the substance outside the component.

-", - revisions=" -

2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceMolarityPort_b; - connector Inlet "Electro-chemical potential and molar change of the substance in the solution" Modelica.Units.SI.ChemicalPotential r diff --git a/Chemical/Obsolete.mo b/Chemical/Obsolete.mo new file mode 100644 index 0000000..9a0f3e3 --- /dev/null +++ b/Chemical/Obsolete.mo @@ -0,0 +1,8012 @@ +within Chemical; +package Obsolete + package Components "Chemical Components" + + model Substance "Substance in solution" + extends Icons.Substance; + + Modelica.Units.SI.Concentration c(displayUnit="mmol/l") + "Molar concentration of particles"; + + extends .Chemical.Obsolete.Interfaces.PartialSubstanceInSolutionWithAdditionalPorts; + + parameter Boolean use_mass_start = true "use mass_start, otherwise amountOfSubstance_start" + annotation (Evaluate=true, choices(checkBox=true), Dialog(group="Initialization")); + + parameter Modelica.Units.SI.Mass mass_start=1 + "Initial mass of the substance" + annotation (HideResult=not use_mass_start, Dialog(group="Initialization", enable=use_mass_start)); + + parameter Modelica.Units.SI.AmountOfSubstance amountOfSubstance_start=1 + "Initial amount of substance base molecules" + annotation (HideResult=use_mass_start, Dialog(group="Initialization", enable=not use_mass_start)); + + Modelica.Units.SI.Mass mass=amountOfBaseMolecules* + molarMassOfBaseMolecule "Mass"; + + parameter Boolean calculateClusteringHeat = true "Only for self clustering substances" + annotation(Evaluate=true, choices(checkBox=true), Dialog(tab = "Clustering", enable = stateOfMatter.selfClustering(substanceData))); + + protected + parameter Modelica.Units.SI.Mass m_start=if use_mass_start then mass_start else + amountOfSubstance_start*molarMassOfBaseMolecule; + + parameter Modelica.Units.SI.MolarMass molarMassOfBaseMolecule = stateOfMatter.molarMassOfBaseMolecule(substanceData); + + Modelica.Units.SI.AmountOfSubstance amountOfBaseMolecules(start= + m_start/molarMassOfBaseMolecule) + "Amount of base molecules inside all clusters in compartment"; + + Modelica.Units.SI.AmountOfSubstance amountOfFreeMolecule(start= + m_start*stateOfMatter.specificAmountOfFreeBaseMolecule( + substanceData, + T=system.T_ambient, + p=system.p_ambient)) + "Amount of free molecules not included inside any clusters in compartment"; + + Modelica.Units.SI.AmountOfSubstance amountOfParticles(start= + m_start*stateOfMatter.specificAmountOfParticles( + substanceData, + T=system.T_ambient, + p=system.p_ambient)) + "Amount of particles/clusters in compartment"; + + Modelica.Units.SI.MoleFraction SelfClustering_K=exp(-SelfClustering_dG/( + Modelica.Constants.R*solution.T)) + "Dissociation constant of hydrogen bond between base molecules"; + + Modelica.Units.SI.ChemicalPotential SelfClustering_dG= + stateOfMatter.selfClusteringBondEnthalpy(substanceData) + - solution.T * stateOfMatter.selfClusteringBondEntropy(substanceData) + "Gibbs energy of hydrogen bond between H2O molecules"; + + Modelica.Units.SI.AmountOfSubstance amountOfBonds + "Amount of hydrogen bonds between molecules in compartment"; + + Real logn(stateSelect=StateSelect.prefer, start=log(m_start/molarMassOfBaseMolecule)) + "Natural logarithm of the amount of base molecules in solution"; + + parameter Boolean EnthalpyNotUsed=false annotation ( + Evaluate=true, + HideResult=true, + choices(checkBox=true), + Dialog(tab="Advanced", group="Performance")); + + initial equation + + amountOfBaseMolecules = m_start/molarMassOfBaseMolecule; + equation + + if stateOfMatter.selfClustering(substanceData) then + + //Liquid cluster theory - equilibrium: + //x[i] = x*(K*x)^i .. mole fraction of cluster composed with i base molecules + //amountOfParticles/solution.n = x/(1-K*x); //sum(x[i]) + //amountOfBaseMolecules/solution.n = x/((1-K*x)^2); //sum(i*x[i]) + //amountOfHydrogenBonds/solution.n = x*x*K/((1-K*x)^2); //sum((i-1)*x[i]) + + amountOfParticles*(1 - SelfClustering_K*x) = amountOfFreeMolecule; + + //Calculation of "abs(amountOfBaseMolecules*(1 - SelfClustering_K*x)) = amountOfParticles": + x = ((2*SelfClustering_K+solution.n/amountOfBaseMolecules) - sqrt((4*SelfClustering_K*solution.n/amountOfBaseMolecules)+(solution.n/amountOfBaseMolecules)^2)) / (2*(SelfClustering_K^2)); + + amountOfBonds = amountOfBaseMolecules*x*SelfClustering_K; + + //TODO: may be the volume of the same number of free water molecules is different as volume of the same number of water molecules in cluster .. + //TODO: more precise calculation of other properties + + //der(enthalpy) = solution.dH + q*actualStream(port_a.h_outflow); + //enthalpy = molarEnthalpy*amountOfBaseMolecules + amountOfAdditionalBonds*bondEnthalpy; + solution.dH =if (EnthalpyNotUsed) then 0 else der(molarEnthalpy)* + amountOfBaseMolecules + q*molarEnthalpy - q*actualStream(port_a.h_outflow) + ( + if (calculateClusteringHeat) then stateOfMatter.selfClusteringBondEnthalpy( + substanceData)*der(amountOfBonds) else 0) + "heat transfer from other substances in solution [J/s]"; + + solution.Gj =amountOfBaseMolecules*port_a.u + amountOfBonds*SelfClustering_dG + "Gibbs energy of the substance"; + + else + + amountOfParticles = amountOfFreeMolecule; + amountOfBaseMolecules = amountOfFreeMolecule; + amountOfBonds = 0; + + //der(enthalpy) = solution.dH + q*actualStream(port_a.h_outflow); + //enthalpy = molarEnthalpy*amountOfBaseMolecules; + solution.dH = + if (EnthalpyNotUsed) then 0 + else der(molarEnthalpy)*amountOfBaseMolecules + q*molarEnthalpy + -q*actualStream(port_a.h_outflow) + "heat transfer from other substances in solution [J/s]"; + + solution.Gj = amountOfBaseMolecules*port_a.u "Gibbs energy of the substance [J]"; + + end if; + + //The main accumulation equation is "der(amountOfBaseMolecules)=q" + // However, the numerical solvers can handle it in form of log(n) much better. :-) + der(logn) = (q/amountOfBaseMolecules) "accumulation of amountOfBaseMolecules=exp(logn) [mol]"; + amountOfBaseMolecules = exp(logn); + + x = amountOfFreeMolecule/solution.n "mole fraction [mol/mol]"; + + c = amountOfParticles/solution.V "concentration [mol/m3]"; + + //solution flows + solution.i = Modelica.Constants.F*z*q + + Modelica.Constants.F*der(z)*amountOfBaseMolecules "change of sunstance charge [A]"; + solution.dV = molarVolume*q + der(molarVolume)*amountOfBaseMolecules "change of substance volume [m3/s]"; + + //extensive properties + solution.nj = amountOfParticles; + solution.mj = amountOfBaseMolecules*molarMassOfBaseMolecule; + solution.Vj = amountOfBaseMolecules*molarVolume; + solution.Qj = Modelica.Constants.F*amountOfBaseMolecules*z; + solution.Ij = (1/2)*(amountOfBaseMolecules*z^2); + + annotation(Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, + {100,100}}), graphics={Text( + extent={{-84,22},{92,64}}, + lineColor={128,0,255}, + textString="%name")}), Documentation(revisions=" +

2009-2015 by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

n = x · n(solution) = ∫ MolarFlow

+

where n is amount of the substance and x is mole fraction.

+

The main class from “Chemical” package is called "Substance". It has one chemical connector, where chemical potential and molar flow is presented. An amount of solute "n" is accumulated by molar flow inside an instance of this class. In the default setting the amount of solution "n(solution)" is set to 55.6 as amount of water in one liter, so in this setting the concentration of very diluted solution in pure water at “mol/L” has the same value as the amount of substance at “mol”. But in the advanced settings the default amount of solution can be changed by parameter or using solution port to connect with solution. The molar flow at the port can be also negative, which means that the solute leaves the Substance instance. 

+


The recalculation between mole fraction, molarity and molality can be written as follows:

+

x = n/n(solution) = b * m(solvent)/n(solution) = c * V(solution)/n(solution)

+

where m(solvent) is mass of solvent, V(solution) is volume of solution, b=n/m(solvent) is molality of the substance, c=n/V(solution) is molarity of the substance.

+

If the amount of solution is selected to the number of total solution moles per one kilogram of solvent then the values of x will be the same as molality.

+

If the amount of solution is selected to the number of total solution moles in one liter of solution then the values of x will be the same as molarity.

+



Definition of electro-chemical potential:

+

u = u° + R*T*ln(gamma*x) + z*F*v

+

u° = DfG = DfH - T * DfS

+

where

+

x .. mole fraction of the substance in the solution

+

T .. temperature in Kelvins

+

v .. relative eletric potential of the solution

+

z .. elementary charge of the substance (like -1 for electron, +2 for Ca^2+)

+

R .. gas constant

+

F .. Faraday constant

+

gamma .. activity coefficient

+

u° .. chemical potential of pure substance

+

DfG .. free Gibbs energy of formation of the substance

+

DfH .. free enthalpy of formation of the substance

+

DfS .. free entropy of formation of the substance

+


Be carefull, DfS is not the same as absolute entropy of the substance S° from III. thermodinamic law! It must be calculated from tabulated value of DfG(298.15 K) and DfH as DfS=(DfH - DfG)/298.15.

+")); + end Substance; + extends Modelica.Icons.Package; + + model Reaction "Chemical Reaction" + extends .Chemical.Interfaces.ConditionalKinetics; + + parameter Integer nS=0 "Number of substrate types" + annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, tab="General",group="Ports")); + + parameter Modelica.Units.SI.StoichiometricNumber s[nS]=ones(nS) + "Stoichiometric reaction coefficient for substrates" + annotation (HideResult=true); + + parameter Integer nP=0 "Number of product types" + annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, tab="General",group="Ports")); + + parameter Modelica.Units.SI.StoichiometricNumber p[nP]=ones(nP) + "Stoichiometric reaction coefficients for products" + annotation (HideResult=true); + + parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient" + annotation(Dialog(group="Chemical kinetics")); + + Modelica.Units.SI.MolarFlowRate rr(start=0) "Reaction molar flow rate"; + + .Chemical.Obsolete.Interfaces.SubstancePorts_b substrates[nS] annotation (Placement(transformation( + extent={{-10,-40},{10,40}}, + rotation=180, + origin={-100,0}), iconTransformation( + extent={{-10,-40},{10,40}}, + rotation=180, + origin={-100,0}))); + + .Chemical.Obsolete.Interfaces.SubstancePorts_b products[nP] annotation (Placement(transformation( + extent={{-10,-40},{10,40}}, + rotation=180, + origin={100,0}), iconTransformation( + extent={{-10,-40},{10,40}}, + rotation=180, + origin={100,0}))); + + Modelica.Units.SI.MolarEnthalpy h_mix; + + parameter Boolean EnthalpyNotUsed=false annotation ( + Evaluate=true, + HideResult=true, + choices(checkBox=true), + Dialog(tab="Advanced", group="Performance")); + protected + Modelica.Units.SI.ChemicalPotential du; + equation + //the main equation + du = ((p * products.u) - (s * substrates.u)); + rr = - kC * du * exp(-kE*abs(du)); + + //reaction molar rates + rr*s = substrates.q; + rr*p = -products.q; + + // Implicit definition of the inStream()operator applied to inside connector i + + substrates.h_outflow = h_mix*ones(nS); + products.h_outflow = h_mix*ones(nP); + + if + (rr>0 and not EnthalpyNotUsed) then + h_mix*(products.q*ones(nP)) + substrates.q*inStream(substrates.h_outflow) = 0; + elseif + (rr<0 and not EnthalpyNotUsed) then + h_mix*(substrates.q*ones(nS)) + products.q*inStream(products.h_outflow) = 0; + else + h_mix=0; + end if; + + // 0 = substrates.q * actualStream(substrates.h_outflow) + products.q * actualStream(products.h_outflow); + /* 0 = sum(substrates[j].q*(if + (substrates[j].q > 0) then h_mix else inStream(substrates[j].h_outflow)) for j in 1:nS) + +sum(products[k].q * (if + (products[k].q > 0) then h_mix else inStream(products[k].h_outflow)) for k in 1:nP); +*/ + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Rectangle( + extent={{-100,-30},{100,30}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text( + extent={{-100,-72},{100,-40}}, + lineColor={128,0,255}, + textString="%name"), + Polygon( + points={{-60,6},{-60,4},{54,4},{54,4},{18,14},{18,6},{-60,6}}, + lineColor={0,0,0}, + fillColor={0,0,0}, + fillPattern=FillPattern.Solid), + Polygon( + points={{54,-8},{54,-6},{-60,-6},{-60,-6},{-24,-16},{-24,-8},{54,-8}}, + lineColor={0,0,0}, + fillColor={0,0,0}, + fillPattern=FillPattern.Solid)}), + Documentation(revisions=" +

2013-2020 by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

s1·S1 + .. + snS·SnS <-> p1·P1 + .. + pnP·PnP

+

By redefinition of stoichometry as vi = -si, Ai = Si for i=1..nS vi = pi-nS, Ai = Pi-nS for i=nS+1..nS+nP

+

So the reaction can be written also as 0 = ∑ (vi · Ai)

+

Equilibrium equation

+ + + + + + + + + + + + + + + + +

K = product(a(S).^s) / product( a(P).^s ) = product(a(A).^v) 

dissociation constant

ΔrG = ∑ (vi · ΔfGi) = ΔrH - T·ΔrS = -R·T·log(K)

molar Gibb's energy of the reaction

ΔrH = ∑ (vi · ΔfHi)

molar enthalpy of the reaction

ΔrS = ∑ (vi · ΔfSi) = k·log(Δrω)

molar entropy of the reaction

+

Notations

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

Ai

i-th substance

vi

stochiometric coefficients of i-th substance

K

dissociation constant (activity based)

a(Ai)=fi*xi

activity of the substance A

fi

activity coefficient of the substance A

xi

mole fraction of the substance A

ΔfHi

molar enthalpy of formation of i-th substance

ΔfGi

molar Gibbs energy of formation of i-th substance

ΔfSi

molar entropy of formation of i-th substance

Δrω

change of number of microstates of particles by reaction

+")); + end Reaction; + + model ElectronTransfer + "Electron transfer from the solution to electric circuit" + extends Icons.ElectronTransfer; + extends .Chemical.Obsolete.Interfaces.PartialSubstanceInSolution + (redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, final substanceData= + Chemical.Interfaces.Incompressible.SubstanceData( + MolarWeight=5.4857990946e-7, + z=-1, + DfH=0, + DfG=0, + Cp=0, + density=1e20)); + + Modelica.Electrical.Analog.Interfaces.PositivePin pin annotation ( + Placement(transformation(extent={{90,50},{110,70}}), iconTransformation( + extent={{-110,-10},{-90,10}}))); + + equation + + //electric + pin.v = electricPotential; + pin.i + z*Modelica.Constants.F*port_a.q + solution.i = 0; + + //pure substance + x = 1; + + //solution changes + solution.dH = 0; + solution.dV = 0; + + //extensive properties of the solution + solution.nj=0; + solution.mj=0; + solution.Vj=0; + solution.Gj=0; + solution.Qj=0; + solution.Ij=0; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Text( + extent={{-146,-44},{154,-84}}, + textString="%name", + lineColor={128,0,255})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ElectronTransfer; + + model Diffusion "Solute diffusion" + extends Icons.Diffusion; + extends .Chemical.Obsolete.Interfaces.OnePort; + extends .Chemical.Interfaces.ConditionalKinetics; + + parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient"; + + protected + Modelica.Units.SI.ChemicalPotential du; + equation + //the main equation + du = (port_b.u - port_a.u); + port_b.q = kC * du * exp(-kE*abs(du)); + + annotation ( Documentation(revisions=" +

2009-2015 by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Diffusion of the substance as equilibration of electro-chemical potentials.

+")); + end Diffusion; + + model GasSolubility "Henry's law of gas solubility in liquid." + + extends Icons.GasSolubility; + + .Chemical.Obsolete.Interfaces.SubstancePort_b gas_port "Gaseous solution" annotation (Placement(transformation(extent={{-10,90},{10,110}}))); + + .Chemical.Obsolete.Interfaces.SubstancePort_b liquid_port "Dissolved in liquid solution" + annotation (Placement(transformation(extent={{-10,-110},{10,-90}}), iconTransformation(extent={{-10,-110},{10,-90}}))); + + extends .Chemical.Interfaces.ConditionalKinetics; + + parameter Real kE(unit="mol/J") = 0 "Kinetic turnover coefficient"; + + parameter Boolean EnthalpyNotUsed=false annotation ( + Evaluate=true, + HideResult=true, + choices(checkBox=true), + Dialog(tab="Advanced", group="Performance")); + protected + Modelica.Units.SI.ChemicalPotential du; + equation + gas_port.q + liquid_port.q = 0; + + du = (liquid_port.u - gas_port.u); + + liquid_port.q = kC*du*exp(-kE*abs(du)); + + gas_port.h_outflow = if (EnthalpyNotUsed) then 0 else inStream(liquid_port.h_outflow); + liquid_port.h_outflow = if (EnthalpyNotUsed) then 0 else inStream(gas_port.h_outflow); + + annotation (Documentation(revisions=" +

2009-2015

+

by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Gaseuous substance dissolition in liquid (Henry's law, Raoult's law, Nernst dissolution in one).

+

Equilibrium equation

+ + + + + + + + + + + + + + + + +

KH =xL / xg 

Henry's coefficient, Raoult's coefficient

ΔsolG = ΔfGL - ΔfGg = ΔsolH - T·ΔsolS = -R·T·log(KH· (fL / fg))

molar Gibb's energy of the dissolition

ΔsolH = ΔfHL - ΔfHg

molar enthalpy of the dissolition

ΔsolS = ΔfSL - ΔfSg = k·log(Δsolω)

molar entropy of the dissolition

+

Notations

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

xL

mole fraction of the substance in the liquid

xg

mole fraction of the substance in the gas

fL

activity coefficient of the substance in the liquid

fg

activity coefficient of the substance in the gas

ΔfHL

molar enthalpy of formation of the substance in the liquid

ΔfHg

molar enthalpy of formation of the substance in the gas

ΔfSL

molar entropy of formation of the substance in the liquid

ΔfSg

molar entropy of formation of the substance in the gas

ΔsolG

molar Gibbs energy of dissolvation of the substance in the liquid

Δsolω

change of number of microstates of particles by dissolution

+")); + end GasSolubility; + + model Membrane + "Passive transport of the substance through semipermeable membrane" + extends Icons.Membrane; + extends .Chemical.Obsolete.Interfaces.OnePort; + extends .Chemical.Interfaces.ConditionalKinetics; + + parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient"; + + protected + Modelica.Units.SI.ChemicalPotential du; + equation + //the main equation + du = (port_a.u - port_b.u); + port_a.q = kC * du * exp(-kE*abs(du)); + + annotation ( Documentation(info=" +

Filtration throught semipermeable membrane.

+

The penetrating particles are driven by electric and chemical gradient to reach Donnan's equilibrium.

+

If zero-flow Donnan's equilibrium is reached.

+", revisions=" +

2015 by Marek Matejak, Charles University, Prague, Czech Republic

+"), Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, + {100,100}}), graphics={ + Text( + extent={{-97,-12},{97,12}}, + textString="%name", + lineColor={128,0,255}, + origin={69,2}, + rotation=90)})); + end Membrane; + + model SubstancePump "Prescribed sunstance molar flow" + extends .Chemical.Obsolete.Interfaces.OnePort; + extends .Chemical.Interfaces.ConditionalSubstanceFlow; + + equation + port_a.q = q; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Rectangle( + extent={{-100,-50},{100,50}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid, + rotation=360), + Polygon( + points={{-80,25},{80,0},{-80,-25},{-80,25}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid, + rotation=360), + Text( + extent={{-150,-20},{150,20}}, + lineColor={128,0,255}, + origin={-10,-76}, + rotation=360, + textString="%name")}), Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstancePump; + + model Speciation + "Quaternary macromolecule form defined by all its subunits" + extends Icons.Speciation; + + replaceable package stateOfMatter = .Chemical.Interfaces.Incompressible constrainedby .Chemical.Interfaces.StateOfMatter + "Substance model to translate data into substance properties" + annotation (choicesAllMatching = true); + + parameter Integer NumberOfSubunits=1 + "Number of independent subunits occurring in macromolecule"; + + .Chemical.Interfaces.SolutionPort solution + annotation (Placement(transformation(extent={{-70,-110},{-50,-90}}), iconTransformation(extent={{-70,-110},{-50,-90}}))); + + Modelica.Units.SI.AmountOfSubstance nm + "Amount of the macromolecule (all form in the conformation)"; + Modelica.Units.SI.MoleFraction xm + "Mole fraction of the macromolecule (all form of in the conformation)"; + + public + .Chemical.Interfaces.SolutionPort subunitSolution "The port to connect all subunits" + annotation (Placement(transformation(extent={{-70,92},{-50,112}}), iconTransformation(extent={{30,50},{50,70}}))); + .Chemical.Obsolete.Interfaces.SubstancePort_a port_a + annotation (Placement(transformation(extent={{90,-110},{110,-90}}), iconTransformation(extent={{90,-110},{110,-90}}))); + .Chemical.Obsolete.Interfaces.SubstancePorts_b subunits[NumberOfSubunits] "Subunits of macromolecule" annotation (Placement(transformation(extent={{-56,-14}, + {-36,66}}), iconTransformation( + extent={{-10,-40},{10,40}}, + rotation=90, + origin={-30,102}))); + + parameter Boolean EnthalpyNotUsed=false annotation ( + Evaluate=true, + HideResult=true, + choices(checkBox=true), + Dialog(tab="Advanced", group="Performance")); + + protected + Modelica.Units.SI.MolarEnthalpy h_mix; + equation + //amount of macromolecule (all forms in conformation) + nm*NumberOfSubunits + subunitSolution.nj = 0; + + //change of macromolecule = change of its subunits + subunits.q = -port_a.q * ones(NumberOfSubunits); + + //mole fraction of all forms in conformation + xm = nm/solution.n; + + //electrochemical potential of the specific form + port_a.u = Modelica.Constants.R*solution.T*log(xm) + + sum(subunits.u - Modelica.Constants.R*solution.T*log(xm) + * ones(NumberOfSubunits)); + + port_a.h_outflow = h_mix; + subunits.h_outflow = (h_mix/NumberOfSubunits)*ones(NumberOfSubunits); + + if + (port_a.q < 0 and not EnthalpyNotUsed) then + h_mix = inStream(subunits.h_outflow) * ones(NumberOfSubunits); + elseif + (port_a.q > 0 and not EnthalpyNotUsed) then + h_mix = inStream(port_a.h_outflow); + else + h_mix = 0; + end if; + + //properties from subunits + subunitSolution.dH + solution.dH = 0; + subunitSolution.i + solution.i = 0; + subunitSolution.Qj + solution.Qj = 0; + subunitSolution.Ij + solution.Ij = 0; + + //properties of macromolecule as a whole + subunitSolution.nj + solution.nj*NumberOfSubunits = 0; //only amount of substance is necessery to express between sites' solution and real solution + subunitSolution.mj + solution.mj = 0; + subunitSolution.Vj + solution.Vj = 0; + subunitSolution.Gj + solution.Gj = 0; + subunitSolution.dV + solution.dV = 0; + + //shift global solution status to subunits + subunitSolution.T = solution.T; + subunitSolution.v = solution.v; + subunitSolution.p = solution.p; + subunitSolution.n = solution.n; + subunitSolution.m = solution.m; + subunitSolution.V = solution.V; + subunitSolution.G = solution.G; + subunitSolution.Q = solution.Q; + subunitSolution.I = solution.I; + + annotation (defaultComponentName="macromolecule", + Documentation(revisions=" +

2013-2015 by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Macromolecule speciation in chemical equilibrium

+

The equilibrium of the conformation reactions of macromolecules can be simplified to the reactions of their selected electro-neutral forms of the selected conformation, because of the law of detailed balance.

+

The assumptions of this calculation are:

+
    +
  1. Initial total concentrations of each subunit must be set to the total macromolecule concentration (for the selected conformation).
    2. +
  2. The charge, enthalpy of formation, entropy of formation and molar volume of each selected independent subunit form is zero.
    3. +
  3. Subunits are connected to the same solution as the macromolecule.
    4. +
+

Equilibrium equation

+ + + + + + + + + + + + + + + + +

xm 

the probability of macromolecule(of the selected conformation)

fi = (xi/xm)

the probalitivy of selected independent subunits forms (of the macromolecule in the selected conformation)

xs = xm· Π fi = xm· Π (xi/xm)

the probability of the selected form of macromolecule (composed from selected subunits in the selected conformation)

us = us° + R·T·ln(xm) + ∑ (ui - R·T·ln(xm))

final equation of the equilibrium of electro-chemical potential

+




Notations

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

nT

total amount of substances in the solution

nm

total amount of the macromolecule (of the selected conformation) in the solution

ns

amount of the specific form of the macromolecule (of the selected conformation) in the solution

ni

amount of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution

xm = nm / nT

mole fraction of macromolecule (of the selected conformation)

xs = ns / nT

mole fraction of the selected form of the whole macromolecule (composed from selected subunits in the selected conformation)

xi = ni / nT

mole fraction of i-th macromolecule(of the selected conformation)'s subunit form

us°

base chemical potential of the selected form of the macromolecule (composed from selected subunits in the selected conformation)

us = us° + R·T·ln(xs)

chemical potential of the selected form of the macromolecule (composed from selected subunits in the selected conformation)

ui° = 0

base chemical potential of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution

ui = R·T·ln(xi)

chemical potential of the specific form of the i-th macromolecule(of the selected conformation)'s subunit in the solution

+





For example: If the macromolecule M has four identical independent subunits and each subunit can occur in two form F1 and F2, then the probability of macromolecule form S composed only from four subunits in form F1 is P(S)=P(M)*P(F1)^4.

+"), + Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100},{ + 100,100}}), + graphics={ Text( + extent={{-22,-106},{220,-140}}, + lineColor={128,0,255}, + textString="%name")})); + end Speciation; + + end Components; + + package Sources "Chemical sources" + extends Modelica.Icons.SourcesPackage; + + model PureSubstance "Constant source of pure substance" + extends Obsolete.Interfaces.PartialSubstance; + + parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient + "Temperature" + annotation (HideResult=true, Dialog(enable=not useTemperatureInput)); + parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient + "Pressure" + annotation (HideResult=true, Dialog(enable=not usePressureInput)); + parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 + "Electric potential" annotation (HideResult=true, Dialog(enable=not + useElectricPotentialInput)); + parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= + 0 "Ionic strength" annotation (HideResult=true, Dialog(enable=not + useIonicStrengthInput)); + + parameter Boolean useTemperatureInput = false + "=true, if temperature is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Boolean usePressureInput = false + "=true, if pressure is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Boolean useElectricPotentialInput = false + "=true, if electric potential is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Boolean useIonicStrengthInput = false + "=true, if ionic strength is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + Modelica.Blocks.Interfaces.RealInput T(start= + Temperature, final unit="K")=temperature if useTemperatureInput + "Temperature" + annotation (HideResult=true,Placement(transformation(extent={{-120,58}, + {-80,98}}), iconTransformation(extent={{-120,58},{-80,98}}))); + + Modelica.Blocks.Interfaces.RealInput p(start= + Pressure, final unit="Pa")=pressure if usePressureInput + "Pressure" + annotation (HideResult=true,Placement(transformation(extent={{-120,16}, + {-80,56}}), iconTransformation(extent={{-120,16},{-80,56}}))); + + Modelica.Blocks.Interfaces.RealInput v(start= + ElectricPotential, final unit="Pa")=electricPotential if useElectricPotentialInput + "Electric potential" + annotation (HideResult=true,Placement(transformation(extent={{-120,-60}, + {-80,-20}}),iconTransformation(extent={{-120,-60},{-80,-20}}))); + + Modelica.Blocks.Interfaces.RealInput I(start= + MoleFractionBasedIonicStrength, final unit="mol/mol")=moleFractionBasedIonicStrength if useIonicStrengthInput + "Pressure" + annotation (HideResult=true,Placement(transformation(extent={{-120,-100}, + {-80,-60}}),iconTransformation(extent={{-120,-100},{-80,-60}}))); + protected + Modelica.Units.SI.MoleFraction SelfClustering_K=exp(-SelfClustering_dG/( + Modelica.Constants.R*temperature)) + "Dissociation constant of hydrogen bond between base molecules"; + Modelica.Units.SI.ChemicalPotential SelfClustering_dG= + stateOfMatter.selfClusteringBondEnthalpy( + substanceData) - temperature* + stateOfMatter.selfClusteringBondEntropy( + substanceData) + "Gibbs energy of hydrogen bond between H2O molecules"; + + equation + + if stateOfMatter.selfClustering(substanceData) then + + //Liquid cluster theory - equilibrium: + //x[i] = x*(K*x)^i .. mole fraction of cluster composed with i base molecules + + //sum(x[i]) = x/(1-K*x) = amountOfParticles/amountOfParticles = 1; + x = 1/(1+SelfClustering_K) "mole fraction of free base molecule"; + else + x = 1 "pure substance is composed only with free base molecules"; + end if; + + if (not useTemperatureInput) then + temperature = Temperature; + end if; + if (not usePressureInput) then + pressure = Pressure; + end if; + if (not useElectricPotentialInput) then + electricPotential = ElectricPotential; + end if; + if (not useIonicStrengthInput) then + moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; + end if; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={0,0,0}, + pattern=LinePattern.None, + fillColor={107,45,134}, + fillPattern=FillPattern.Backward), + Text( + extent={{10,8},{-90,-92}}, + lineColor={0,0,0}, + textString="pure"), + Line( + points={{-62,0},{56,0}}, + color={191,0,0}, + thickness=0.5), + Polygon( + points={{38,-20},{38,20},{78,0},{38,-20}}, + lineColor={191,0,0}, + fillColor={191,0,0}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,150},{150,110}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-104,-76},{100,-100}}, + lineColor={0,0,0}, + textString="%T K")}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end PureSubstance; + + model ExternalIdealGasSubstance + "Ideal gas substance with defined partial pressure" + extends Obsolete.Interfaces.PartialSubstance + (redeclare package stateOfMatter = + Chemical.Interfaces.IdealGas); + + parameter Boolean usePartialPressureInput = false + "=true, if fixed partial pressure is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.Pressure PartialPressure=0 + "Fixed partial pressure if usePartialPressureInput=false" annotation ( + HideResult=true, Dialog(enable=not usePartialPressureInput)); + + parameter Modelica.Units.SI.Pressure TotalPressure=system.p_ambient + "Total pressure of the whole gaseous solution"; + + parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient + "Temperature"; + parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= + 0 "Ionic strength"; + parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 + "Electric potential"; + + Modelica.Blocks.Interfaces.RealInput partialPressure(start= + PartialPressure, final unit="Pa")=p if usePartialPressureInput + "Partial pressure of gas = total pressure * gas fraction" + annotation (HideResult=true,Placement(transformation(extent={{-120,-20},{-80,20}}))); + + Modelica.Units.SI.Pressure p "Current partial pressure"; + + parameter Modelica.Units.SI.Volume Volume=0.001 + "Volume of gaseous solution"; + + equation + if not usePartialPressureInput then + p=PartialPressure; + end if; + + //mole fraction + x = p / TotalPressure; + + //the solution + temperature = Temperature; + pressure = TotalPressure; + electricPotential = ElectricPotential; + moleFractionBasedIonicStrength = 0; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={0,0,0}, + pattern=LinePattern.None, + fillColor={170,255,255}, + fillPattern=FillPattern.Backward), + Polygon( + points={{-100,100},{100,-100},{100,100},{-100,100}}, + fillColor={159,159,223}, + fillPattern=FillPattern.Backward, + pattern=LinePattern.None, + lineColor={0,0,0}), + Text( + extent={{0,0},{-100,-100}}, + lineColor={0,0,0}, + textString="P,T"), + Line( + points={{-62,0},{56,0}}, + color={191,0,0}, + thickness=0.5), + Polygon( + points={{38,-20},{38,20},{78,0},{38,-20}}, + lineColor={191,0,0}, + fillColor={191,0,0}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,150},{150,110}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-100,-102},{104,-126}}, + lineColor={0,0,0}, + textString="%T K")}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ExternalIdealGasSubstance; + + model ExternalMolality "Constant source of substance molality" + extends Obsolete.Interfaces.PartialSubstance; + + outer Modelica.Fluid.System system "System wide properties"; + + parameter Real Molality(final unit="mol/kg") = 1e-8 + "Fixed molality of the substance if useMolalityInput=false" + annotation (HideResult=true, Dialog(enable=not useMolalityInput)); + + parameter Modelica.Units.SI.AmountOfSubstance + AmountOfSolutionPer1KgSolvent=55.508 + "Amount of all particles in the solution per one kilogram of solvent"; + + parameter Boolean useMolalityInput = false + "Is amount of substance an input?" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient + "Temperature"; + parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient + "Pressure"; + parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= + 0 "Ionic strength"; + parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 + "Electric potential"; + + Modelica.Blocks.Interfaces.RealInput molalityInput(start=Molality,final unit="mol/kg")=n/KG + if useMolalityInput + annotation (HideResult=true, Placement(transformation(extent={{-120,-20},{-80,20}}))); + + Modelica.Units.SI.AmountOfSubstance n "Current amount of the substance"; + + protected + constant Modelica.Units.SI.Mass KG=1; + equation + if not useMolalityInput then + n=Molality*KG; + end if; + + x = n/AmountOfSolutionPer1KgSolvent; + + //solution properties at the port + temperature = Temperature; + pressure = Pressure; + electricPotential = ElectricPotential; + moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={0,0,0}, + pattern=LinePattern.None, + fillColor={107,45,134}, + fillPattern=FillPattern.Backward), + Line( + points={{-62,0},{56,0}}, + color={191,0,0}, + thickness=0.5), + Polygon( + points={{38,-20},{38,20},{78,0},{38,-20}}, + lineColor={191,0,0}, + fillColor={191,0,0}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,150},{150,110}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-104,-76},{100,-100}}, + lineColor={0,0,0}, + textString="%T K"), + Text( + extent={{94,-4},{-94,-78}}, + lineColor={0,0,0}, + textString="molality")}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ExternalMolality; + + model ExternalConcentration "Constant source of molar concentration" + extends Obsolete.Interfaces.PartialSubstance; + + outer Modelica.Fluid.System system "System wide properties"; + + parameter Real MolarConcentration(final unit="mol/m3", displayUnit="mol/l") = 1e-8 + "Fixed molarity of the substance if useMolarityInput=false" + annotation (HideResult=true, Dialog(enable=not useMolarityInput)); + + parameter Modelica.Units.SI.AmountOfSubstance AmountOfSolutionIn1L=55.508 + "Amount of all particles in the solution one liter of solvent"; + + parameter Boolean useMolarityInput = false + "Is amount of substance an input?" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient + "Temperature"; + parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient + "Pressure"; + parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= + 0 "Ionic strength"; + parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 + "Electric potential"; + + Modelica.Blocks.Interfaces.RealInput molarConcentrationInput(start=MolarConcentration,final unit="mol/m3", displayUnit="mol/l")=n/L + if useMolarityInput + annotation (HideResult=true, Placement(transformation(extent={{-120,-20},{-80,20}}))); + + Modelica.Units.SI.AmountOfSubstance n "Current amount of the substance"; + + protected + constant Modelica.Units.SI.Volume L=0.001; + equation + if not useMolarityInput then + n=MolarConcentration*L; + end if; + + x = n/AmountOfSolutionIn1L; + + //solution properties at the port + temperature = Temperature; + pressure = Pressure; + electricPotential = ElectricPotential; + moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={0,0,0}, + pattern=LinePattern.None, + fillColor={107,45,134}, + fillPattern=FillPattern.Backward), + Text( + extent={{94,92},{-94,18}}, + lineColor={0,0,0}, + textString="molarity"), + Line( + points={{-62,0},{56,0}}, + color={191,0,0}, + thickness=0.5), + Polygon( + points={{38,-20},{38,20},{78,0},{38,-20}}, + lineColor={191,0,0}, + fillColor={191,0,0}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,150},{150,110}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-104,-76},{100,-100}}, + lineColor={0,0,0}, + textString="%T K")}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ExternalConcentration; + + model ExternalMoleFraction "Constant source of substance mole fraction" + extends Obsolete.Interfaces.PartialSubstance; + + outer Modelica.Fluid.System system "System wide properties"; + + parameter Modelica.Units.SI.MoleFraction MoleFraction=1e-8 + "Fixed mole fraction of the substance if useMoleFractionInput=false" + annotation (HideResult=true, Dialog(enable=not useMoleFractionInput)); + + parameter Boolean useMoleFractionInput = false + "Is mole fraction of the substance an input?" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient + "Temperature"; + parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient + "Pressure"; + parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= + 0 "Ionic strength"; + parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 + "Electric potential"; + + Modelica.Blocks.Interfaces.RealInput moleFractionInput( + final unit="mol/mol", + start=MoleFraction)=x + if useMoleFractionInput annotation (HideResult=true, Placement(transformation( + extent={{-120,-20},{-80,20}}))); + + equation + if not useMoleFractionInput then + x=MoleFraction; + end if; + + //solution properties at the port + temperature = Temperature; + pressure = Pressure; + electricPotential = ElectricPotential; + moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={0,0,0}, + pattern=LinePattern.None, + fillColor={107,45,134}, + fillPattern=FillPattern.Backward), + Line( + points={{-62,0},{56,0}}, + color={191,0,0}, + thickness=0.5), + Polygon( + points={{38,-20},{38,20},{78,0},{38,-20}}, + lineColor={191,0,0}, + fillColor={191,0,0}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,150},{150,110}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-104,-76},{100,-100}}, + lineColor={0,0,0}, + textString="%T K"), + Text( + extent={{94,-4},{-94,-78}}, + lineColor={0,0,0}, + textString="n")}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ExternalMoleFraction; + + model ExternalElectroChemicalPotential + "Constant source of electro-chemical potential" + + parameter Modelica.Units.SI.ChemicalPotential U=1e-8 + "Fixed electro-chemical potential of the substance if usePotentialInput=false" + annotation (HideResult=true, Dialog(enable=not usePotentialInput)); + + parameter Boolean usePotentialInput = false + "Is electro-chemical potential of the substance an input?" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + Modelica.Blocks.Interfaces.RealInput uInput(final unit="J/mol")=port_a.u + if usePotentialInput annotation (HideResult=true, Placement(transformation( + extent={{-120,-20},{-80,20}}))); + + Obsolete.Interfaces.SubstancePort_a port_a annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + parameter Modelica.Units.SI.MolarEnthalpy MolarHeat=0; + equation + if not usePotentialInput then + port_a.u=U; + end if; + + port_a.h_outflow = MolarHeat; + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={0,0,0}, + pattern=LinePattern.None, + fillColor={107,45,134}, + fillPattern=FillPattern.Backward), + Line( + points={{-62,0},{56,0}}, + color={191,0,0}, + thickness=0.5), + Polygon( + points={{38,-20},{38,20},{78,0},{38,-20}}, + lineColor={191,0,0}, + fillColor={191,0,0}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,150},{150,110}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-104,-76},{100,-100}}, + lineColor={0,0,0}, + textString="%T K"), + Text( + extent={{94,-4},{-94,-78}}, + lineColor={0,0,0}, + textString="molality")}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ExternalElectroChemicalPotential; + + model SubstanceInflow "Molar pump of substance to system" + extends Chemical.Interfaces.ConditionalSubstanceFlow; + + Obsolete.Interfaces.SubstancePort_b port_b "Outflow" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + + parameter Modelica.Units.SI.MolarEnthalpy MolarHeat=0; + equation + port_b.q = -q; + port_b.h_outflow = MolarHeat; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Rectangle( + extent={{-100,-42},{100,40}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Polygon( + points={{-48,20},{50,0},{-48,-21},{-48,20}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Text( + extent={{-220,-80},{220,-60}}, + textString="%name", + lineColor={128,0,255})}), Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceInflow; + + model SubstanceOutflow "Molar pump of substance out of system" + extends Chemical.Interfaces.ConditionalSubstanceFlow; + + Obsolete.Interfaces.SubstancePort_b port_a "Inflow" annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); + + parameter Modelica.Units.SI.MolarEnthalpy MolarHeat=0; + equation + port_a.q = q; + + port_a.h_outflow = MolarHeat; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Rectangle( + extent={{-100,-42},{100,40}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Polygon( + points={{-48,20},{50,0},{-48,-21},{-48,20}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Text( + extent={{-220,-80},{220,-60}}, + textString="%name", + lineColor={128,0,255})}), Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceOutflow; + + model Clearance "Physiological Clearance" + extends Boundaries.Internal.ConditionalSolutionFlow( + final SolutionFlow=Clearance/K); + extends Obsolete.Interfaces.PartialSubstanceSensor; + + parameter Modelica.Units.SI.VolumeFlowRate Clearance=0 + "Physiological clearance of the substance if useSolutionFlowInput=false" + annotation (HideResult=true, Dialog(enable=not useSolutionFlowInput)); + + parameter Real K(unit="1")=1 + "Coefficient such that Clearance = K*solutionFlow"; + + Modelica.Units.SI.MolarFlowRate molarClearance + "Current molar clearance"; + + equation + molarClearance = q*K; + + port_a.q = molarClearance * x; + + assert(molarClearance>=-Modelica.Constants.eps, "Clearance can not be negative!"); + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,-100},{100,50}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Polygon( + points={{80,25},{-80,0},{80,-25},{80,25}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text( + extent={{-150,-90},{150,-50}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-100,-30},{100,-50}}, + lineColor={0,0,0}, + textString="K=%K")}), Documentation(revisions=" +

2009-2015 by Marek Matejak, Charles University, Prague, Czech Republic

+")); + end Clearance; + + model Degradation "Degradation of the substance" + extends Obsolete.Interfaces.PartialSubstanceSensor; + + parameter Modelica.Units.SI.Time HalfTime + "Degradation half time. The time after which will remain half of initial concentration in the defined volume when no other generation, clearence and degradation exist."; + + equation + port_a.q = (Modelica.Math.log(2)/HalfTime)*x*amountOfSolution; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Rectangle( + extent={{-100,-100},{100,58}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Polygon( + points={{64,26},{-78,0},{64,-26},{64,26}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text( + extent={{-148,-82},{152,-42}}, + textString="%name", + lineColor={128,0,255}), + Text( + extent={{-100,54},{100,28}}, + lineColor={0,0,0}, + textString="t1/2 = %HalfTime s"), + Polygon( + points={{54,24},{54,-24},{44,-22},{44,22},{54,24}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Polygon( + points={{30,20},{30,-20},{20,-18},{20,18},{30,20}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Polygon( + points={{8,16},{8,-16},{-2,-14},{-2,14},{8,16}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Polygon( + points={{-12,12},{-12,-12},{-22,-10},{-22,10},{-12,12}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Polygon( + points={{-34,8},{-34,-8},{-44,-6},{-44,6},{-34,8}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Polygon( + points={{-56,4},{-56,-4},{-66,-2},{-66,2},{-56,4}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid)}), + Documentation(revisions=" + + + + + + + + + + + + + + + + + +
Author:Marek Matejak
Copyright:In public domains
By:Charles University, Prague
Date of:2009-2020
+")); + end Degradation; + + model Buffer + "Source of substance bounded to constant amount of buffer to reach linear dependence between concentration and electrochemical potential" + extends Icons.Buffer; + extends Obsolete.Interfaces.PartialSubstanceInSolution + ( + a(start = a_start)); + + parameter Modelica.Units.SI.MoleFraction a_start=1e-7 + "Initial value of mole fraction of the buffered substance"; + + parameter Modelica.Units.SI.AmountOfSubstance BufferValue=0.001 + "Fixed buffer value (slope between amount of buffered substance and -log10(activity)) if useBufferValueInput=false" + annotation (HideResult=true, Dialog(enable=not useBufferValueInput)); + + parameter Boolean useBufferValueInput = false + "Is buffer value of the substance an input?" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + extends Chemical.Interfaces.ConditionalKinetics + (KC=1/(Modelica.Constants.R*298.15)); + + Real bufferValue(final unit="1"); + + Modelica.Blocks.Interfaces.RealInput bufferValueInput( + final unit="mol/mol", + start=BufferValue)=bufferValue + if useBufferValueInput annotation (HideResult=true, Placement(transformation( + extent={{-120,-20},{-80,20}}))); + + Real xref; + Modelica.Units.SI.AmountOfSubstance nFreeBuffer(start=-log10(a_start) + *BufferValue) "amount of base molecules without H+"; + Modelica.Units.SI.MoleFraction xFreeBuffer; + + protected + Modelica.Units.SI.MolarEnthalpy streamEnthalpy; + + constant Real InvLog_10=1/log(10); + initial equation + xFreeBuffer = -log10(a_start)*(bufferValue/solution.n); + + equation + if not useBufferValueInput then + bufferValue = BufferValue; + end if; + + der(nFreeBuffer) = -port_a.q; + // <- This is mathematically the same as two following lines. However, the differential solvers can handle the log10n much better. :-) + //der(log10nFreeBuffer)=(InvLog_10)*(port_a.q/nFreeBuffer); + //nFreeBuffer = 10^log10nFreeBuffer; + + xFreeBuffer = nFreeBuffer/solution.n; + // port_a.q = (solution.n*KC)*(xFreeBuffer - xref); + port_a.q = KC*(Modelica.Constants.R*solution.T*log(xFreeBuffer) - Modelica.Constants.R*solution.T*log(xref)); //alternative kinetics + xref = -log10(a)*(bufferValue/solution.n); + + //solution flows + streamEnthalpy = actualStream(port_a.h_outflow); + + solution.dH =streamEnthalpy*port_a.q - der(molarEnthalpy)*nFreeBuffer; + solution.i = Modelica.Constants.F * z * port_a.q - Modelica.Constants.F*der(z)*nFreeBuffer; + solution.dV = molarVolume * port_a.q - der(molarVolume)*nFreeBuffer; + + //extensive properties + solution.nj=0; + solution.mj=-nFreeBuffer*stateOfMatter.molarMassOfBaseMolecule(substanceData); + solution.Vj=-nFreeBuffer*molarVolume; + solution.Gj=-nFreeBuffer*port_a.u; + solution.Qj=-Modelica.Constants.F*nFreeBuffer*z; + solution.Ij=-(1/2) * ( nFreeBuffer * z^2); + + annotation ( Icon(coordinateSystem( + preserveAspectRatio=false,extent={{-100,-100},{100,100}}), + graphics={ + Text( + extent={{-82,62},{92,24}}, + textString="%name", + lineColor={128,0,255})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end Buffer; + + model SubstanceInflowT + "Molar pump of substance at defined temperature to system" + extends Chemical.Interfaces.ConditionalSubstanceFlow; + + Obsolete.Interfaces.SubstancePort_b port_b "Outflow" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + + outer Modelica.Fluid.System system "System wide properties"; + + replaceable package stateOfMatter = + Chemical.Interfaces.Incompressible constrainedby Chemical.Interfaces.StateOfMatter + "Substance model to translate data into substance properties" + annotation (choices( + choice(redeclare package stateOfMatter = + Chemical.Interfaces.Incompressible "Incompressible"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGas "Ideal Gas"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGasMSL "Ideal Gas from MSL"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGasShomate "Ideal Gas using Shomate model"))); + + parameter stateOfMatter.SubstanceData substanceData + "Definition of the substance" + annotation (choicesAllMatching = true); + + parameter Modelica.Units.SI.Temperature T=system.T_ambient; + equation + port_b.q = -q; + port_b.h_outflow = stateOfMatter.molarEnthalpy(substanceData,T); + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Rectangle( + extent={{-100,-42},{100,40}}, + lineColor={0,0,127}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Polygon( + points={{-48,20},{50,0},{-48,-21},{-48,20}}, + lineColor={0,0,127}, + fillColor={0,0,127}, + fillPattern=FillPattern.Solid), + Text( + extent={{-220,-80},{220,-60}}, + textString="%name", + lineColor={128,0,255})}), Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceInflowT; + end Sources; + + package Sensors "Chemical sensors" + extends Modelica.Icons.SensorsPackage; + + model MolarFlowSensor "Measure of molar flow" + + extends Modelica.Icons.RoundSensor; + + Modelica.Blocks.Interfaces.RealOutput molarFlowRate(final unit="mol/s") annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-100}))); + + Chemical.Interfaces.Inlet inlet annotation (Placement(transformation(extent={{-108,-10},{-88,10}}))); + Chemical.Interfaces.Outlet outlet annotation (Placement(transformation(extent={{92,-10},{112,10}}))); + equation + molarFlowRate = inlet.n_flow; + + connect(inlet, outlet) annotation (Line( + points={{-98,0},{102,0}}, + color={158,66,200}, + thickness=0.5)); + annotation ( + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+"), Icon(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100},{ + 100,100}}), graphics={ + Line( + points={{70,-10},{90,-10}}, + color={127,0,127}), + Line( + points={{70,10},{90,10}}, + color={127,0,127}), + Line( + points={{-90,10},{-70,10}}, + color={127,0,127}), + Line( + points={{-90,-10},{-70,-10}}, + color={127,0,127}), + Text( + extent={{-31,-5},{28,-64}}, + lineColor={0,0,0}, + textString="dn")})); + end MolarFlowSensor; + + model MoleFractionSensor "Measure of mole fraction" + extends Modelica.Icons.RoundSensor; + extends Internal.PartialSubstanceSensor; + + Modelica.Blocks.Interfaces.RealOutput moleFraction(final unit="1") + "Mole fraction of the substance" + annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + origin={100,0}, + rotation=0))); + + equation + + moleFraction = x; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-31,-3},{28,-62}}, + lineColor={0,0,0}, + textString="x"), + Line( + points={{70,0},{80,0}}, + color={127,0,127})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end MoleFractionSensor; + + model ElectroChemicalPotentialSensor + "Measure of electro-chemical potential" + extends Modelica.Icons.RoundSensor; + + Modelica.Blocks.Interfaces.RealOutput u(final unit="J/mol") + "Electro-chemical potential of the substance" + annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + origin={-100,0}, + rotation=180))); + + Obsolete.Interfaces.SubstancePort_b port_a annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + equation + + port_a.u = u; + + port_a.q = 0; + port_a.h_outflow = 0; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-31,-3},{28,-62}}, + lineColor={0,0,0}, + textString="u"), + Line( + points={{70,0},{80,0}}, + color={127,0,127})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ElectroChemicalPotentialSensor; + + model MolalitySensor "Measure of molality of the substance" + extends Modelica.Icons.RoundSensor; + extends Obsolete.Interfaces.PartialSubstanceSensor; + + parameter Modelica.Units.SI.AmountOfSubstance + AmountOfSolutionPer1kgOfSolvent=1 + "Amount of all particles in the solution per one kilogram of solvent"; + + Modelica.Blocks.Interfaces.RealOutput molality(final unit="mol/kg") + "Molality of the substance (amount of substance per mass of solvent)" + annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + origin={-100,0}, + rotation=180))); + + protected + constant Modelica.Units.SI.Mass KG=1; + equation + port_a.q = 0; + + x=molality*KG / AmountOfSolutionPer1kgOfSolvent; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-31,-3},{28,-62}}, + lineColor={0,0,0}, + textString="b"), + Line( + points={{70,0},{80,0}}, + color={127,0,127})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end MolalitySensor; + + model MolarConcentrationSensor "Measure of molarity of the substance" + extends Modelica.Icons.RoundSensor; + extends Obsolete.Interfaces.PartialSubstanceSensor; + + parameter Modelica.Units.SI.AmountOfSubstance + AmountOfSolutionInOneLiter=1 + "Amount of all particles in one liter of the solution"; + + Modelica.Blocks.Interfaces.RealOutput molarConcentration(final unit="mol/m3", displayUnit="mol/l") + "Molarity of the substance (amount of substance in one liter of whole solution)" + annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + origin={-100,0}, + rotation=180))); + + protected + constant Modelica.Units.SI.Volume L=0.001; + equation + port_a.q = 0; + + x=molarConcentration*L / AmountOfSolutionInOneLiter; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-31,-3},{28,-62}}, + lineColor={0,0,0}, + textString="c"), + Line( + points={{70,0},{80,0}}, + color={127,0,127})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end MolarConcentrationSensor; + + model MassFractionSensor "Measure of mass fraction of the substance" + extends Modelica.Icons.RoundSensor; + extends Obsolete.Interfaces.PartialSubstanceSensor; + + parameter Modelica.Units.SI.AmountOfSubstance + AmountOfSolutionInOneKilogram=1 + "Amount of all particles in one kilogram of the solution"; + + Modelica.Blocks.Interfaces.RealOutput massFraction(final unit="kg/kg") + "Mass fraction of the substance (mass of the substance per mass of the whole solution)" + annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + origin={-100,0}, + rotation=180))); + + equation + port_a.q = 0; + + x=(massFraction*stateOfMatter.specificAmountOfParticles(substanceData)) / AmountOfSolutionInOneKilogram; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-31,-3},{28,-62}}, + lineColor={0,0,0}, + textString="mx"), + Line( + points={{70,0},{80,0}}, + color={127,0,127})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end MassFractionSensor; + + model PartialPressureSensor + "Measure of partial pressure of the substance in gaseous solution" + extends Modelica.Icons.RoundSensor; + extends Obsolete.Interfaces.PartialSubstanceSensor; + + Modelica.Blocks.Interfaces.RealOutput partialPressure(final unit="Pa") + "Partial pressure of the substance in gaseous solution" + annotation ( + Placement(transformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-60}), iconTransformation( + extent={{-20,-20},{20,20}}, + origin={-100,0}, + rotation=180))); + + equation + port_a.q = 0; + + partialPressure = x*solution.p; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-31,-3},{28,-62}}, + lineColor={0,0,0}, + textString="p"), + Line( + points={{70,0},{80,0}}, + color={127,0,127})}), + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end PartialPressureSensor; + + model DissociationCoefficient + "Meassure dissociation coefficient (mole fraction based) for pure substances" + extends Modelica.Icons.RectangularSensor; + + outer Modelica.Fluid.System system "System wide properties"; + + parameter Boolean useTemperatureInput = false + "=true, if temperature is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.Temperature T=system.T_ambient + "Temperature if not useTemperatureInput" annotation (HideResult= + true, Dialog(enable=not useTemperatureInput)); + + Modelica.Blocks.Interfaces.RealInput temperature(start= + T, final unit="K")=_temperature if useTemperatureInput + "Temperature" + annotation (HideResult=true,Placement(transformation(extent={{-120,58}, + {-80,98}}), iconTransformation(extent={{-20,-20},{20,20}}, + rotation=270, + origin={-60,40}))); + + parameter Boolean useTotalAmountOfSubstancesInput = false + "=true, if total amount of substances in solution is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.AmountOfSubstance n=1 + "Amount of all substances in solution per one liter of solution if not useTotalAmountOfSubstancesInput" + annotation (HideResult=true, Dialog(enable=not + useTotalAmountOfSubstancesInput)); + + Modelica.Blocks.Interfaces.RealInput totalAmountOfSubstances(start= + n, final unit="mol")=_n if useTotalAmountOfSubstancesInput + "Temperature" + annotation (HideResult=true,Placement(transformation(extent={{-120,58}, + {-80,98}}), iconTransformation(extent={{-20,-20},{20,20}}, + rotation=270, + origin={40,40}))); + + parameter Modelica.Units.SI.Mass m=1 + "Mass of solvent per one liter of solution"; + + parameter Integer nS=0 "Number of substrates types" + annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, group="Ports")); + + parameter Modelica.Units.SI.StoichiometricNumber s[nS]=ones(nS) + "Stoichiometric reaction coefficient for substrates" + annotation (HideResult=true); + + parameter Integer nP=0 "Number of products types" + annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, group="Ports")); + + parameter Modelica.Units.SI.StoichiometricNumber p[nP]=ones(nP) + "Stoichiometric reaction coefficients for products" + annotation (HideResult=true); + + Obsolete.Interfaces.SubstancePort_b products[nP] "Products" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + + Obsolete.Interfaces.SubstancePort_b substrates[nS] "Substrates" annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); + + Modelica.Units.SI.MolarEnergy DrG "Free Gibbs energy of reaction"; + + Modelica.Blocks.Interfaces.RealOutput DissociationCoefficient_MoleFractionBased + "Dissociation constant (if all substances has activity=1)" annotation (Placement(transformation( + extent={{-6,-86},{14,-66}}), iconTransformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-80}))); + + Real DissociationCoefficient_MolalityBased + "As ratio of molalities in moles per 1 kg of solvent"; + Real DissociationCoefficient_MolarityBased + "As ratio of molar concentration in moles per liter of solution"; + + Real pK + "= -log10('mole-fraction based dissociation coefficient')"; + + protected + Modelica.Units.SI.Temperature _temperature; + Modelica.Units.SI.AmountOfSubstance _n; + equation + if not useTemperatureInput then + _temperature = T; + end if; + if not useTotalAmountOfSubstancesInput then + _n = n; + end if; + + substrates.q = zeros(nS); + substrates.h_outflow = zeros(nS); + + products.q = zeros(nP); + products.h_outflow = zeros(nP); + + DrG = ((p * products.u) - (s * substrates.u)); + + DissociationCoefficient_MoleFractionBased = exp(-DrG/(Modelica.Constants.R*T)); + + pK=-log10(DissociationCoefficient_MoleFractionBased); + + DissociationCoefficient_MolalityBased = ((n/m)^(p*ones(nP)-s*ones(nS))) * DissociationCoefficient_MoleFractionBased; + + DissociationCoefficient_MolarityBased = ((n/1)^(p*ones(nP)-s*ones(nS))) * DissociationCoefficient_MoleFractionBased; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-160,-94},{-12,-68}}, + lineColor={0,0,0}, + textString="%s"), + Text( + extent={{12,-92},{160,-66}}, + lineColor={0,0,0}, + textString="%p")}), + Documentation(revisions=" +

2013-2015 by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

s1·S1 + .. + snS·SnS <-> p1·P1 + .. + pnP·PnP

+

By redefinition of stoichometry as vi = -si, Ai = Si for i=1..nS vi = pi-nS, Ai = Pi-nS for i=nS+1..nS+nP

+

So the reaction can be written also as 0 = ∑ (vi · Ai)

+

Equilibrium equation

+ + + + + + + + + + + + + + + + +

K = product(a(S).^s) / product( a(P).^s ) = product(a(A).^v) 

dissociation constant

ΔrG = ∑ (vi · ΔfGi) = ΔrH - T·ΔrS = -R·T·log(K)

molar Gibb's energy of the reaction

ΔrH = ∑ (vi · ΔfHi)

molar enthalpy of the reaction

ΔrS = ∑ (vi · ΔfSi) = k·log(Δrω)

molar entropy of the reaction

+

Notations

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

Ai

i-th substance

vi

stochiometric coefficients of i-th substance

K

dissociation constant (activity based)

a(Ai)=fi*xi

activity of the substance A

fi

activity coefficient of the substance A

xi

mole fraction of the substance A

ΔfHi

molar enthalpy of formation of i-th substance

ΔfGi

molar Gibbs energy of formation of i-th substance

ΔfSi

molar entropy of formation of i-th substance

Δrω

change of number of microstates of particles by reaction

+")); + end DissociationCoefficient; + + model ActivityCoefficient + "Calculate activity coefficient for product[1]" + extends Modelica.Icons.RectangularSensor; + + outer Modelica.Fluid.System system "System wide properties"; + + parameter Boolean useTemperatureInput = false + "=true, if temperature is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.Temperature T=system.T_ambient + "Temperature if not useTemperatureInput" annotation (HideResult= + true, Dialog(enable=not useTemperatureInput)); + + Modelica.Blocks.Interfaces.RealInput temperature(start= + T, final unit="K")=_temperature if useTemperatureInput + "Temperature" + annotation (HideResult=true,Placement(transformation(extent={{-120,58}, + {-80,98}}), iconTransformation(extent={{-20,-20},{20,20}}, + rotation=270, + origin={-60,40}))); + + parameter Boolean useTotalAmountOfSubstancesInput = false + "=true, if total amount of substances in solution is from input instead of parameter" + annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); + + parameter Modelica.Units.SI.AmountOfSubstance n=1 + "Amount of all substances in solution per one liter of solution if not useTotalAmountOfSubstancesInput" + annotation (HideResult=true, Dialog(enable=not + useTotalAmountOfSubstancesInput)); + + Modelica.Blocks.Interfaces.RealInput totalAmountOfSubstances(start= + n, final unit="mol")=_n if useTotalAmountOfSubstancesInput + "Temperature" + annotation (HideResult=true,Placement(transformation(extent={{-120,58}, + {-80,98}}), iconTransformation(extent={{-20,-20},{20,20}}, + rotation=270, + origin={40,40}))); + + parameter Modelica.Units.SI.Mass m=1 + "Mass of solvent per one liter of solution"; + + parameter Integer nS=0 "Number of substrates types" + annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, group="Ports")); + + parameter Modelica.Units.SI.StoichiometricNumber s[nS]=ones(nS) + "Stoichiometric reaction coefficient for substrates" + annotation (HideResult=true); + + parameter Integer nP=0 "Number of products types" + annotation ( HideResult=true, Evaluate=true, Dialog(connectorSizing=true, group="Ports")); + + parameter Modelica.Units.SI.StoichiometricNumber p[nP]=ones(nP) + "Stoichiometric reaction coefficients for products" + annotation (HideResult=true); + + Obsolete.Interfaces.SubstancePort_b products[nP] "Products" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + + Obsolete.Interfaces.SubstancePort_b substrates[nS] "Substrates" annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); + + Modelica.Units.SI.MolarEnergy DrG "Free Gibbs energy of reaction"; + + Modelica.Blocks.Interfaces.RealOutput activityCoeficient + "Activity coeficient of one product" annotation (Placement(transformation( + extent={{-6,-86},{14,-66}}), iconTransformation( + extent={{-20,-20},{20,20}}, + rotation=270, + origin={0,-80}))); + + parameter Boolean MolarityBased = true "if dissociation coefficient is molarity based"; + + parameter Real DissociationCoefficient_MoleFractionBased = if MolarityBased then DissociationCoefficient_MolarityBased/((n/1)^(p*ones(nP)-s*ones(nS))) else DissociationCoefficient_MolalityBased/((n/m)^(p*ones(nP)-s*ones(nS))) + "K as ratio of mole fractions"; + parameter Real DissociationCoefficient_MolalityBased = ((n/m)^(p*ones(nP)-s*ones(nS))) * DissociationCoefficient_MoleFractionBased + "K as ratio of molalities in moles per 1 kg of solvent" + annotation (HideResult=true, Dialog(enable=not MolarityBased)); + parameter Real DissociationCoefficient_MolarityBased = ((n/1)^(p*ones(nP)-s*ones(nS))) * DissociationCoefficient_MoleFractionBased + "K as ratio of molar concentration in moles per liter of solution" + annotation (HideResult=true, Dialog(enable=MolarityBased)); + + Real pK + "= -log10('mole-fraction based dissociation coefficient')"; + + protected + Modelica.Units.SI.Temperature _temperature; + Modelica.Units.SI.AmountOfSubstance _n; + equation + if not useTemperatureInput then + _temperature = T; + end if; + if not useTotalAmountOfSubstancesInput then + _n = n; + end if; + + substrates.q = zeros(nS); + substrates.h_outflow = zeros(nS); + + products.q = zeros(nP); + products.h_outflow = zeros(nP); + + DrG = ((p * products.u) - (s * substrates.u)) + (if (nP>0) then p[1] else 1)*Modelica.Constants.R*T*log(activityCoeficient); + + DissociationCoefficient_MoleFractionBased = exp(-DrG/(Modelica.Constants.R*T)); + + pK=-log10(DissociationCoefficient_MoleFractionBased); + + //DissociationCoefficient_MolalityBased = ((n/m)^(p*ones(nP)-s*ones(nS))) * DissociationCoefficient_MoleFractionBased; + + //DissociationCoefficient_MolarityBased = ((n/1)^(p*ones(nP)-s*ones(nS))) * DissociationCoefficient_MoleFractionBased; + + annotation ( + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ + 100,100}}), graphics={ + Text( + extent={{-160,-94},{-12,-68}}, + lineColor={0,0,0}, + textString="%s"), + Text( + extent={{12,-92},{160,-66}}, + lineColor={0,0,0}, + textString="%p")}), + Documentation(revisions=" +

2013-2015 by Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

s1·S1 + .. + snS·SnS <-> p1·P1 + .. + pnP·PnP

+

By redefinition of stoichometry as vi = -si, Ai = Si for i=1..nS vi = pi-nS, Ai = Pi-nS for i=nS+1..nS+nP

+

So the reaction can be written also as 0 = ∑ (vi · Ai)

+

Equilibrium equation

+ + + + + + + + + + + + + + + + +

K = product(a(S).^s) / product( a(P).^s ) = product(a(A).^v) 

dissociation constant

ΔrG = ∑ (vi · ΔfGi) = ΔrH - T·ΔrS = -R·T·log(K)

molar Gibb's energy of the reaction

ΔrH = ∑ (vi · ΔfHi)

molar enthalpy of the reaction

ΔrS = ∑ (vi · ΔfSi) = k·log(Δrω)

molar entropy of the reaction

+

Notations

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

Ai

i-th substance

vi

stochiometric coefficients of i-th substance

K

dissociation constant (activity based)

a(Ai)=fi*xi

activity of the substance A

fi

activity coefficient of the substance A

xi

mole fraction of the substance A

ΔfHi

molar enthalpy of formation of i-th substance

ΔfGi

molar Gibbs energy of formation of i-th substance

ΔfSi

molar entropy of formation of i-th substance

Δrω

change of number of microstates of particles by reaction

+")); + end ActivityCoefficient; + + package Internal + partial model PartialSubstance + + outer Modelica.Fluid.System system "System wide properties"; + + Chemical.Interfaces.Inlet inlet "The substance" + annotation (Placement(transformation(extent={{-110,-10},{-90,10}}), iconTransformation(extent={{-110,-10},{-90,10}}))); + + replaceable package stateOfMatter = Chemical.Interfaces.Incompressible constrainedby Chemical.Interfaces.StateOfMatter + "Substance model to translate data into substance properties" + annotation (choices( + choice(redeclare package stateOfMatter = + Chemical.Interfaces.Incompressible "Incompressible"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGas "Ideal Gas"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGasMSL "Ideal Gas from MSL"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGasShomate "Ideal Gas using Shomate model"))); + + parameter stateOfMatter.SubstanceData substanceData + "Definition of the substance" + annotation (choicesAllMatching = true); + + Modelica.Units.SI.MoleFraction x "Mole fraction of the substance"; + + Modelica.Units.SI.ActivityOfSolute a + "Activity of the substance (mole-fraction based)"; + + protected + Modelica.Units.SI.ActivityCoefficient gamma + "Activity coefficient of the substance"; + + Modelica.Units.SI.ChargeNumberOfIon z "Charge number of ion"; + + Modelica.Units.SI.Temperature temperature + "Temperature of the solution"; + + Modelica.Units.SI.Pressure pressure "Pressure of the solution"; + + Modelica.Units.SI.ElectricPotential electricPotential + "Electric potential of the solution"; + + Modelica.Units.SI.MoleFraction moleFractionBasedIonicStrength + "Ionic strength of the solution"; + + //Modelica.Units.SI.MolarMass molarMass "Molar mass of the substance"; + + Modelica.Units.SI.MolarEnthalpy molarEnthalpy + "Molar enthalpy of the substance"; + + Modelica.Units.SI.MolarEntropy molarEntropyPure + "Molar entropy of the pure substance"; + + Modelica.Units.SI.ChemicalPotential u0 + "Chemical potential of the pure substance"; + + Modelica.Units.SI.ChemicalPotential uPure + "Electro-Chemical potential of the pure substance"; + + Modelica.Units.SI.MolarVolume molarVolume + "Molar volume of the substance"; + + Modelica.Units.SI.MolarVolume molarVolumePure + "Molar volume of the pure substance"; + + Modelica.Units.SI.MolarVolume molarVolumeExcess + "Molar volume excess of the substance in solution (typically it is negative as can be negative)"; + + // Modelica.SIunits.MolarHeatCapacity molarHeatCapacityCp + // "Molar heat capacity of the substance at constant pressure"; + + equation + //aliases + gamma = stateOfMatter.activityCoefficient(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + z = stateOfMatter.chargeNumberOfIon(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + // molarMass = stateOfMatter.molarMass(substanceData); + + molarEnthalpy = stateOfMatter.molarEnthalpy(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + molarEntropyPure = stateOfMatter.molarEntropyPure(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + u0 = stateOfMatter.chemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength); + uPure = stateOfMatter.electroChemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength); + molarVolume = stateOfMatter.molarVolume(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + molarVolumePure = stateOfMatter.molarVolumePure(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + molarVolumeExcess = stateOfMatter.molarVolumeExcess(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + // molarHeatCapacityCp = stateOfMatter.molarHeatCapacityCp(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + + //activity of the substance + a = gamma*x; + + //electro-chemical potential of the substance in the solution + inlet.u = stateOfMatter.chemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength) + + Modelica.Constants.R*temperature*log(a) + + z*Modelica.Constants.F*electricPotential; + + inlet.h = molarEnthalpy; + + annotation ( + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end PartialSubstance; + + partial model PartialSubstanceInSolution "Substance properties for components, where the substance is connected with the solution" + + Chemical.Interfaces.SolutionPort solution "To connect substance with solution, where is pressented" + annotation (Placement(transformation(extent={{-70,-110},{-50,-90}}), iconTransformation(extent={{-70,-110},{-50,-90}}))); + + extends PartialSubstance; + + protected + Modelica.Units.SI.AmountOfSubstance amountOfSolution + "Amount of all solution particles"; + + equation + + //aliases + temperature = solution.T; + pressure = solution.p; + electricPotential = solution.v; + amountOfSolution = solution.n; + moleFractionBasedIonicStrength = solution.I; + + end PartialSubstanceInSolution; + + model PartialSubstanceSensor "Base class for sensor based on substance and solution properties" + extends PartialSubstanceInSolution; + + equation + //solution is not changed by the sensor components + solution.dH = 0; + solution.i = 0; + solution.dV = 0; + solution.Gj = 0; + solution.nj = 0; + solution.mj = 0; + solution.Qj = 0; + solution.Ij = 0; + solution.Vj = 0; + + end PartialSubstanceSensor; + + package Types + type Quantities = enumeration( + c_molpm3 "Concentration (mmol/L)", + X_kgpkg "Mass fraction (kg/kg)", + b_molpkg "Molality (mol/kg)", + x_molpmol "Mole fraction (mol/mol)", + p_Pa "Partial pressure (Pa)", + p_mmHg "Partial pressure (mmHg)", + p_bar "Partial pressure (bar)", + u_Jpmol "Steadystate electro-chemical potential (J/mol)", + u_kJpmol "Steadystate electro-chemical potential (kJ/mol)", + r_Jpmol "Inertial electro-chemical potential (J/mol)", + r_kJpmol "Inertial electro-chemical potential (kJ/mol)", + u_total_Jpmol "Total electro-chemical potential (J/mol)", + u_total_kJpmol "Total electro-chemical potential (kJ/mol)", + h_Jpmol "Specific enthalpy (J/mol)", + s_JpmolK "Specific enthropy (J/(mol.K))"); + type InitializationModelSensor = enumeration( + steadyState + "Steady state initialization (derivatives of states are zero)", + state + "Initialization with initial output state") "Initialization modes for sensor lowpass"; + end Types; + + function getQuantity "Computes selected quantity from state" + extends Modelica.Icons.Function; + + replaceable package stateOfMatter = Chemical.Interfaces.Incompressible constrainedby Chemical.Interfaces.StateOfMatter + "Substance model to translate data into substance properties" + annotation (choicesAllMatching=true, + Documentation(info=" +

Medium Model for the function. Make sure it implements the needed functions.

+ ")); + + input Modelica.Units.SI.ChemicalPotential u "Electro-chemical potential"; + input Modelica.Units.SI.MolarEnthalpy h "Molar enthalpy"; + input Modelica.Units.SI.Pressure r "Inertial electro-chemical potential"; + input Types.Quantities quantity "What to measure?"; + input stateOfMatter.SubstanceData substanceData "Data record of substance"; + input Modelica.Units.SI.Temperature temperature=298.15 "Temperature"; + input Modelica.Units.SI.Pressure pressure=100000 "Pressure"; + input Modelica.Units.SI.ElectricPotential electricPotential=0 + "Electric potential of the substance"; + input Modelica.Units.SI.MoleFraction moleFractionBasedIonicStrength=0 + "Ionic strengh (mole fraction based)"; + input Modelica.Units.SI.Mass solutionMass; + input Modelica.Units.SI.AmountOfSubstance solutionAmount; + input Modelica.Units.SI.Volume solutionVolume; + + output Real value; + + /* + c_molpm3 "Concentration (mmol/L)", + X_kgpkg "Mass fraction (kg/kg)", + b_molpkg "Molality (mol/kg)", + x_molpmol "Mole fraction (mol/mol)", + p_Pa "Partial pressure (Pa)", + p_mmHg "Partial pressure (mmHg)", + p_bar "Partial pressure (bar)", + u_Jpmol "Steadystate electro-chemical potential (J/mol)", + u_kJpmol "Steadystate electro-chemical potential (kJ/mol)", + r_Jpmol "Inertial electro-chemical potential (J/mol)", + r_kJpmol "Inertial electro-chemical potential (kJ/mol)", + u_total_Jpmol "Total electro-chemical potential (J/mol)", + u_total_kJpmol "Total electro-chemical potential (kJ/mol)", + h_Jpmol "Specific enthalpy (J/mol)", + s_JpmolK "Specific enthropy (J/(mol.K))" + */ + + protected + Modelica.Units.SI.ChargeNumberOfIon z; + Modelica.Units.SI.ChemicalPotential u0; + Modelica.Units.SI.MoleFraction a,x; + Modelica.Units.SI.ActivityCoefficient gamma + "Activity coefficient of the substance"; + + algorithm + z := stateOfMatter.chargeNumberOfIon( substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength); + gamma := stateOfMatter.activityCoefficient(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + + u0 := stateOfMatter.chemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength) + + z*Modelica.Constants.F*electricPotential; + + a := exp((u - u0)/(Modelica.Constants.R*temperature)); + x := a/gamma; + + if quantity == Types.Quantities.c_molpm3 then + value := (x * solutionAmount)/solutionVolume; + elseif quantity == Types.Quantities.X_kgpkg then + value := ((x * solutionAmount)/solutionMass)/stateOfMatter.specificAmountOfParticles(substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength); + elseif quantity == Types.Quantities.b_molpkg then + value := (x * solutionAmount)/solutionMass; + elseif quantity == Types.Quantities.x_molpmol then + value := x; + elseif quantity == Types.Quantities.p_Pa then + value := x*pressure; + elseif quantity == Types.Quantities.p_mmHg then + value := x*pressure * (760/101325); + elseif quantity == Types.Quantities.p_bar then + value := Modelica.Units.Conversions.to_bar(x*pressure); + elseif quantity == Types.Quantities.u_Jpmol then + value := u; + elseif quantity == Types.Quantities.u_kJpmol then + value := u/1000; + elseif quantity == Types.Quantities.h_Jpmol then + value := h; + elseif quantity == Types.Quantities.s_JpmolK then + value := (h-u)/temperature; + else + value :=0; + end if; + + annotation (Documentation(info=" +

Helper function to get a quantity from an Thermofluid state.

+")); + end getQuantity; + + function getUnit "Returns unit of input quantity" + extends Modelica.Icons.Function; + + input Types.Quantities quantity; + output String unit; + + algorithm + + if quantity == Types.Quantities.c_molpm3 then + unit := "mol/m3"; + elseif quantity == Types.Quantities.X_kgpkg then + unit := "kg/kg"; + elseif quantity == Types.Quantities.b_molpkg then + unit := "mol/kg"; + elseif quantity == Types.Quantities.x_molpmol then + unit := "mol/mol"; + elseif quantity == Types.Quantities.p_Pa then + unit := "Pa"; + elseif quantity == Types.Quantities.p_mmHg then + unit := "mmHg"; + elseif quantity == Types.Quantities.p_bar then + unit := "bar"; + elseif quantity == Types.Quantities.u_Jpmol then + unit := "J/mol"; + elseif quantity == Types.Quantities.u_kJpmol then + unit := "kJ/mol"; + elseif quantity == Types.Quantities.h_Jpmol then + unit :="J/mol"; + elseif quantity == Types.Quantities.s_JpmolK then + unit := "J/(mol.K)"; + else + unit :=""; + end if; + + annotation (Documentation(info=" +

Helper function to get the unit for a quantity.

+")); + end getUnit; + end Internal; + + model SingleSensorSelect "Sensor with selectable measured quantity" + import Chemical.Obsolete.Sensors.Internal.Types.Quantities; + import InitMode = Chemical.Obsolete.Sensors.Internal.Types.InitializationModelSensor; + extends Internal.PartialSubstanceSensor; + + parameter Integer digits(min=0) = 1 "Number of displayed digits"; + parameter Quantities quantity "Quantity the sensor measures"; + parameter Boolean outputValue = false "Enable sensor-value output" + annotation(Dialog(group="Output Value")); + parameter Boolean filter_output = false "Filter sensor-value to break algebraic loops" + annotation(Dialog(group="Output Value", enable=outputValue)); + parameter InitMode init=InitMode.steadyState "Initialization mode for sensor lowpass" + annotation(Dialog(tab="Initialization", enable=filter_output)); + parameter Real value_0(unit=Internal.getUnit(quantity)) = 0 "Initial output state of sensor" + annotation(Dialog(tab="Initialization", enable=filter_output and init == InitMode.state)); + parameter Modelica.Units.SI.Time TC=0.1 "PT1 time constant" annotation (Dialog(tab="Advanced", enable=outputValue and filter_output)); + + Modelica.Blocks.Interfaces.RealOutput value_out(unit=Internal.getUnit(quantity)) = value if outputValue "Measured value [variable]" + annotation (Placement(transformation(extent={{80,-20},{120,20}}))); + + output Real value(unit=Internal.getUnit(quantity)) "Computed value of the selected quantity"; + + protected + outer DropOfCommons dropOfCommons; + + Real direct_value(unit=Internal.getUnit(quantity)); + + function getQuantity = Internal.getQuantity (redeclare package stateOfMatter = stateOfMatter) + "Quantity compute function" + annotation (Documentation(info=" +

This function computes the selected quantity from state. r and rho_min are neddet for the quantities r/p_total and v respectively.

+ ")); + + initial equation + if filter_output and init==InitMode.steadyState then + value= direct_value; + elseif filter_output then + value = value_0; + end if; + + equation + + direct_value = getQuantity(inlet.u, inlet.h, inlet.r, quantity, substanceData, temperature, pressure, electricPotential, moleFractionBasedIonicStrength, + solution.m, solution.n, solution.V); + + if filter_output then + der(value) * TC = direct_value-value; + else + value = direct_value; + end if; + + annotation (Icon(coordinateSystem(preserveAspectRatio=false), graphics={ + Rectangle( + extent={{-54,24},{66,-36}}, + lineColor={0,0,0}, + fillColor={215,215,215}, + fillPattern=FillPattern.Solid, + pattern=LinePattern.None), + Line( + points={{-100,0},{0,0}}, + color={28,108,200}, + thickness=0.5), + Rectangle( + extent={{-60,30},{60,-30}}, + lineColor={0,0,0}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text( + extent={{-60,30},{60,-30}}, + textColor={28,108,200}, + textString=DynamicSelect("value", String( + value, + format="1."+String(digits)+"f"))), + Text( + extent={{0,25},{60,75}}, + textColor={175,175,175}, + textString="%quantity")}), + Diagram(coordinateSystem(preserveAspectRatio=false)), + Documentation(info=" +

Sensor for measuring a selectable quantity.

+

This sensor can be connected to a fluid stream without a junction.

+")); + end SingleSensorSelect; + end Sensors; + + package Interfaces + connector SubstancePort "Electro-chemical potential and molar change of the substance in the solution" + + Modelica.Units.SI.ChemicalPotential u + "Electro-chemical potential of the substance in the solution"; + + flow Modelica.Units.SI.MolarFlowRate q + "Molar change of the substance"; + + //with molar flow of substance heat energy is changing also.. + stream Modelica.Units.SI.MolarEnthalpy h_outflow + "Outgoing molar enthalphy"; + + annotation (Documentation(revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Definition of electro-chemical potential of the substance:

+

u(x,T,v) = u°(T) + R*T*ln(gamma*x) + z*F*v

+

u°(T) = DfG(T) = DfH - T * DfS

+

where

+

x .. mole fraction of the substance in the solution

+

T .. temperature in Kelvins

+

v .. eletric potential of the solution

+

z .. elementary charge of the substance (like -1 for electron, +2 for Ca^2+)

+

R .. gas constant

+

F .. Faraday constant

+

gamma .. activity coefficient

+

u°(T) .. chemical potential of pure substance

+

DfG(T) .. free Gibbs energy of formation of the substance at current temperature T.

+

DfH .. free enthalpy of formation of the substance

+

DfS .. free entropy of formation of the substance

+


Be carefull, DfS is not the same as absolute entropy of the substance S° from III. thermodinamic law! It must be calculated from tabulated value of DfG(298.15 K) and DfH as DfS=(DfH - DfG)/298.15.

+")); + end SubstancePort; + + connector SubstancePort_a "Electro-chemical potential and molar flow of the substance in the solution" + extends Obsolete.Interfaces.SubstancePort; + + annotation ( + defaultComponentName="port_a", + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, + 100}}), graphics={Rectangle( + extent={{-20,10},{20,-10}}, + lineColor={158,66,200}),Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={158,66,200}, + fillColor={158,66,200}, + fillPattern=FillPattern.Solid)}), + Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), + graphics={Rectangle( + extent={{-40,40},{40,-40}}, + lineColor={158,66,200}, + fillColor={158,66,200}, + fillPattern=FillPattern.Solid, + lineThickness=1), + Text(extent = {{-160,110},{40,50}}, lineColor={172,72,218}, textString = "%name")}), + Documentation(info=" +

Chemical port with internal definition of the substance inside the component.

+", + revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstancePort_a; + + connector SubstancePort_b "Electro-chemical potential and molar flow of the substance in the solution" + extends Obsolete.Interfaces.SubstancePort; + + annotation ( + defaultComponentName="port_b", + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, + 100}}), graphics={Rectangle( + extent={{-20,10},{20,-10}}, + lineColor={158,66,200}),Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={158,66,200}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid)}), + Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), + graphics={Rectangle( + extent={{-40,40},{40,-40}}, + lineColor={158,66,200}, + lineThickness=1, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text(extent = {{-160,110},{40,50}}, lineColor={172,72,218}, textString = "%name")}), + Documentation(info=" +

Chemical port with external definition of the substance outside the component.

+", + revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstancePort_b; + + partial model OnePort "Base model for chemical process" + + Obsolete.Interfaces.SubstancePort_b port_a + annotation (Placement(transformation(extent={{-110,-10},{-90,10}}), iconTransformation(extent={{-110,-10},{-90,10}}))); + Obsolete.Interfaces.SubstancePort_a port_b + annotation (Placement(transformation(extent={{90,-10},{110,10}}), iconTransformation(extent={{90,-10},{110,10}}))); + + parameter Boolean EnthalpyNotUsed=false annotation ( + Evaluate=true, + HideResult=true, + choices(checkBox=true), + Dialog(tab="Advanced", group="Performance")); + + equation + port_a.q + port_b.q = 0; + port_a.h_outflow = + if EnthalpyNotUsed then 0 + else inStream(port_b.h_outflow); + port_b.h_outflow = + if EnthalpyNotUsed then 0 + else inStream(port_a.h_outflow); + end OnePort; + + connector SubstancePorts_a + extends Obsolete.Interfaces.SubstancePort; + annotation ( + defaultComponentName="ports_a", + Diagram(coordinateSystem( + preserveAspectRatio=false, + extent={{-50,-200},{50,200}}, + initialScale=0.2),graphics={ + Text(extent={{-73,130},{77,100}}, textString="%name"), + Rectangle( + extent={{25,-100},{-25,100}}, + lineColor={158,66,200}), + Rectangle( + extent={{-20,20},{20,-20}}, + lineColor={158,66,200}, + lineThickness=1), + Rectangle( + extent={{-20,90},{20,50}}, + lineColor={158,66,200}, + lineThickness=1), + Rectangle( + extent={{-20,-52},{20,-90}}, + lineColor={158,66,200}, + lineThickness=1)}), + Icon(coordinateSystem( + preserveAspectRatio=false, + extent={{-50,-200},{50,200}}, + initialScale=0.2),graphics={ + Rectangle( + extent={{50,-200},{-50,200}}, + lineColor={158,66,200}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,38},{40,-42}}, + lineColor={158,66,200}, + fillColor={158,66,200}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,170},{40,90}}, + lineColor={158,66,200}, + fillColor={158,66,200}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,-92},{40,-172}}, + lineColor={158,66,200}, + fillColor={158,66,200}, + fillPattern=FillPattern.Solid)})); + + end SubstancePorts_a; + + connector SubstancePorts_b + extends Obsolete.Interfaces.SubstancePort; + annotation ( + defaultComponentName="ports_b", + Diagram(coordinateSystem( + preserveAspectRatio=false, + extent={{-50,-200},{50,200}}, + initialScale=0.2),graphics={ + Text(extent={{-73,130},{77,100}}, textString="%name"), + Rectangle( + extent={{25,-100},{-25,100}}, + lineColor={158,66,200}), + Rectangle( + extent={{-20,20},{20,-20}}, + lineColor={158,66,200}, + lineThickness=1), + Rectangle( + extent={{-20,90},{20,50}}, + lineColor={158,66,200}, + lineThickness=1), + Rectangle( + extent={{-20,-52},{20,-90}}, + lineColor={158,66,200}, + lineThickness=1)}), + Icon(coordinateSystem( + preserveAspectRatio=false, + extent={{-50,-200},{50,200}}, + initialScale=0.2),graphics={ + Rectangle( + extent={{50,-200},{-50,200}}, + lineColor={158,66,200}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,38},{40,-42}}, + lineColor={158,66,200}),Rectangle( + extent={{-40,170},{40,90}}, + lineColor={158,66,200}),Rectangle( + extent={{-40,-92},{40,-172}}, + lineColor={158,66,200})})); + + end SubstancePorts_b; + + partial model PartialSubstance + + outer Modelica.Fluid.System system "System wide properties"; + + Obsolete.Interfaces.SubstancePort_a port_a "The substance" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + + replaceable package stateOfMatter = Chemical.Interfaces.Incompressible constrainedby Chemical.Interfaces.StateOfMatter + "Substance model to translate data into substance properties" + annotation (choices( + choice(redeclare package stateOfMatter = + Chemical.Interfaces.Incompressible "Incompressible"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGas "Ideal Gas"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGasMSL "Ideal Gas from MSL"), + choice(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGasShomate "Ideal Gas using Shomate model"))); + + parameter stateOfMatter.SubstanceData substanceData + "Definition of the substance" + annotation (choicesAllMatching = true); + + Modelica.Units.SI.MoleFraction x "Mole fraction of the substance"; + + Modelica.Units.SI.ActivityOfSolute a + "Activity of the substance (mole-fraction based)"; + + protected + Modelica.Units.SI.ActivityCoefficient gamma + "Activity coefficient of the substance"; + + Modelica.Units.SI.ChargeNumberOfIon z "Charge number of ion"; + + Modelica.Units.SI.Temperature temperature + "Temperature of the solution"; + + Modelica.Units.SI.Pressure pressure "Pressure of the solution"; + + Modelica.Units.SI.ElectricPotential electricPotential + "Electric potential of the solution"; + + Modelica.Units.SI.MoleFraction moleFractionBasedIonicStrength + "Ionic strength of the solution"; + + //Modelica.Units.SI.MolarMass molarMass "Molar mass of the substance"; + + Modelica.Units.SI.MolarEnthalpy molarEnthalpy + "Molar enthalpy of the substance"; + + Modelica.Units.SI.MolarEntropy molarEntropyPure + "Molar entropy of the pure substance"; + + Modelica.Units.SI.ChemicalPotential u0 + "Chemical potential of the pure substance"; + + Modelica.Units.SI.ChemicalPotential uPure + "Electro-Chemical potential of the pure substance"; + + Modelica.Units.SI.MolarVolume molarVolume + "Molar volume of the substance"; + + Modelica.Units.SI.MolarVolume molarVolumePure + "Molar volume of the pure substance"; + + Modelica.Units.SI.MolarVolume molarVolumeExcess + "Molar volume excess of the substance in solution (typically it is negative as can be negative)"; + + // Modelica.SIunits.MolarHeatCapacity molarHeatCapacityCp + // "Molar heat capacity of the substance at constant pressure"; + + equation + //aliases + gamma = stateOfMatter.activityCoefficient(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + z = stateOfMatter.chargeNumberOfIon(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + // molarMass = stateOfMatter.molarMass(substanceData); + + molarEnthalpy = stateOfMatter.molarEnthalpy(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + molarEntropyPure = stateOfMatter.molarEntropyPure(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + u0 = stateOfMatter.chemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength); + uPure = stateOfMatter.electroChemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength); + molarVolume = stateOfMatter.molarVolume(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + molarVolumePure = stateOfMatter.molarVolumePure(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + molarVolumeExcess = stateOfMatter.molarVolumeExcess(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + // molarHeatCapacityCp = stateOfMatter.molarHeatCapacityCp(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength); + + //activity of the substance + a = gamma*x; + + //electro-chemical potential of the substance in the solution + port_a.u = stateOfMatter.chemicalPotentialPure( + substanceData, + temperature, + pressure, + electricPotential, + moleFractionBasedIonicStrength) + + Modelica.Constants.R*temperature*log(a) + + z*Modelica.Constants.F*electricPotential; + + port_a.h_outflow = molarEnthalpy; + + annotation ( + Documentation(revisions=" +

2009-2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end PartialSubstance; + + partial model PartialSubstanceInSolution "Substance properties for components, where the substance is connected with the solution" + + Chemical.Interfaces.SolutionPort solution "To connect substance with solution, where is pressented" + annotation (Placement(transformation(extent={{-70,-110},{-50,-90}}), iconTransformation(extent={{-70,-110},{-50,-90}}))); + + extends Obsolete.Interfaces.PartialSubstance; + + protected + Modelica.Units.SI.AmountOfSubstance amountOfSolution + "Amount of all solution particles"; + + equation + + //aliases + temperature = solution.T; + pressure = solution.p; + electricPotential = solution.v; + amountOfSolution = solution.n; + moleFractionBasedIonicStrength = solution.I; + + end PartialSubstanceInSolution; + + partial model PartialSubstanceInSolutionWithAdditionalPorts "Substance properties for components, where the substance is connected with the solution" + + extends Obsolete.Interfaces.PartialSubstanceInSolution; + + Modelica.Units.SI.MolarFlowRate q + "Molar flow rate of the substance into the component"; + + Chemical.Obsolete.Interfaces.SubstanceMassPort_a port_m "Substance mass fraction port" + annotation (Placement(transformation(extent={{92,-110},{112,-90}}))); + + Chemical.Obsolete.Interfaces.SubstanceMolarityPort_a port_c annotation (Placement(transformation(extent={{90,90},{110,110}}))); + + equation + //molar mass flow + q=(port_a.q + port_c.q + port_m.m_flow/stateOfMatter.molarMassOfBaseMolecule(substanceData)); + + //substance mass fraction + port_m.x_mass = solution.mj/solution.m; + port_c.c = solution.nj/solution.V; + + end PartialSubstanceInSolutionWithAdditionalPorts; + + partial model PartialSubstanceSensor "Base class for sensor based on substance and solution properties" + extends Obsolete.Interfaces.PartialSubstanceInSolution; + + equation + //solution is not changed by the sensor components + solution.dH = 0; + solution.i = 0; + solution.dV = 0; + solution.Gj = 0; + solution.nj = 0; + solution.mj = 0; + solution.Qj = 0; + solution.Ij = 0; + solution.Vj = 0; + + end PartialSubstanceSensor; + + connector SubstanceMassPort + + Modelica.Units.SI.MassFraction x_mass + "Mass fraction of the substance in the solution"; + + flow Modelica.Units.SI.MassFlowRate m_flow + "Mass flow rate of the substance"; + annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( + coordinateSystem(preserveAspectRatio=false))); + end SubstanceMassPort; + + connector SubstanceMassPort_a "Mass fraction and mass flow of the substance in the solution" + extends Obsolete.Interfaces.SubstanceMassPort; + + annotation ( + defaultComponentName="port_a", + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, + 100}}), graphics={Rectangle( + extent={{-20,10},{20,-10}}, + lineColor={105,44,133}),Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={105,44,133}, + fillColor={105,44,133}, + fillPattern=FillPattern.Solid)}), + Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), + graphics={Rectangle( + extent={{-40,40},{40,-40}}, + lineColor={105,44,133}, + fillColor={105,44,133}, + fillPattern=FillPattern.Solid, + lineThickness=1), + Text(extent = {{-160,110},{40,50}}, lineColor={105,44,133}, textString = "%name")}), + Documentation(info=" +

Chemical port with internal definition of the substance inside the component.

+", revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceMassPort_a; + + connector SubstanceMassPort_b "Mass fraction and mass flow of the substance in the solution" + extends Obsolete.Interfaces.SubstanceMassPort; + + annotation ( + defaultComponentName="port_b", + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, + 100}}), graphics={Rectangle( + extent={{-20,10},{20,-10}}, + lineColor={105,44,133}),Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={105,44,133}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid)}), + Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), + graphics={Rectangle( + extent={{-40,40},{40,-40}}, + lineColor={105,44,133}, + lineThickness=1, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text(extent = {{-160,110},{40,50}}, lineColor={105,44,133}, textString = "%name")}), + Documentation(info=" +

Chemical port with external definition of the substance outside the component.

+", + revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceMassPort_b; + + connector SubstanceMassPorts_a + extends Obsolete.Interfaces.SubstanceMassPort; + annotation ( + defaultComponentName="ports_a", + Diagram(coordinateSystem( + preserveAspectRatio=false, + extent={{-50,-200},{50,200}}, + initialScale=0.2),graphics={ + Text(extent={{-73,130},{77,100}}, + textString="%name", + lineColor={105,44,133}), + Rectangle( + extent={{25,-100},{-25,100}}, + lineColor={105,44,133}), + Rectangle( + extent={{-20,20},{20,-20}}, + lineColor={105,44,133}, + lineThickness=1), + Rectangle( + extent={{-20,90},{20,50}}, + lineColor={105,44,133}, + lineThickness=1), + Rectangle( + extent={{-20,-52},{20,-90}}, + lineColor={105,44,133}, + lineThickness=1)}), + Icon(coordinateSystem( + preserveAspectRatio=false, + extent={{-50,-200},{50,200}}, + initialScale=0.2),graphics={ + Rectangle( + extent={{50,-200},{-50,200}}, + lineColor={105,44,133}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,38},{40,-42}}, + lineColor={105,44,133}, + fillColor={105,44,133}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,170},{40,90}}, + lineColor={105,44,133}, + fillColor={105,44,133}, + fillPattern=FillPattern.Solid), + Rectangle( + extent={{-40,-92},{40,-172}}, + lineColor={105,44,133}, + fillColor={105,44,133}, + fillPattern=FillPattern.Solid)})); + + end SubstanceMassPorts_a; + + connector SubstanceMolarityPort + + Modelica.Units.SI.Concentration c + "Molarity of the substance in the solution"; + + flow Modelica.Units.SI.MolarFlowRate q + "Molar flow rate of the substance"; + annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( + coordinateSystem(preserveAspectRatio=false))); + end SubstanceMolarityPort; + + connector SubstanceMolarityPort_a "Electro-chemical potential and molar flow of the substance in the solution" + extends Obsolete.Interfaces.SubstanceMolarityPort; + + annotation ( + defaultComponentName="port_a", + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, + 100}}), graphics={Rectangle( + extent={{-20,10},{20,-10}}, + lineColor={174,73,220}),Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={174,73,220}, + fillColor={174,73,220}, + fillPattern=FillPattern.Solid)}), + Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), + graphics={Rectangle( + extent={{-40,40},{40,-40}}, + lineColor={174,73,220}, + fillColor={174,73,220}, + fillPattern=FillPattern.Solid, + lineThickness=1), + Text(extent = {{-160,110},{40,50}}, lineColor={174,73,220}, textString = "%name")}), + Documentation(info=" +

Chemical port with internal definition of the substance inside the component.

+", + revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceMolarityPort_a; + + connector SubstanceMolarityPort_b "Electro-chemical potential and molar flow of the substance in the solution" + extends Obsolete.Interfaces.SubstanceMolarityPort; + + annotation ( + defaultComponentName="port_b", + Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100, + 100}}), graphics={Rectangle( + extent={{-20,10},{20,-10}}, + lineColor={174,73,220}),Rectangle( + extent={{-100,100},{100,-100}}, + lineColor={174,73,220}, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid)}), + Diagram(coordinateSystem(preserveAspectRatio = true, extent = {{-100,-100},{100,100}}), + graphics={Rectangle( + extent={{-40,40},{40,-40}}, + lineColor={174,73,220}, + lineThickness=1, + fillColor={255,255,255}, + fillPattern=FillPattern.Solid), + Text(extent = {{-160,110},{40,50}}, lineColor={174,73,220}, textString = "%name")}), + Documentation(info=" +

Chemical port with external definition of the substance outside the component.

+", + revisions=" +

2015

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end SubstanceMolarityPort_b; + + end Interfaces; + + package Examples "Examples that demonstrate usage of chemical library" + extends Modelica.Icons.ExamplesPackage; + + model SimpleReaction + "The simple chemical reaction A<->B with equilibrium B/A = 2" + extends Modelica.Icons.Example; + + constant Real K = 2 "Dissociation constant of the reaction"; + + constant Modelica.Units.SI.Temperature T_25degC=298.15 "Temperature"; + constant Real R = Modelica.Constants.R "Gas constant"; + + Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + + Chemical.Obsolete.Components.Substance A( + substanceData(MolarWeight=1), + use_mass_start=false, + amountOfSubstance_start=0.9) annotation (Placement(transformation(extent={{-52,-8},{-32,12}}))); + + Chemical.Obsolete.Components.Reaction reaction(nS=1, nP=1) annotation (Placement(transformation(extent={{-10,-8},{10,12}}))); + Chemical.Obsolete.Components.Substance B( + substanceData(DfG=-R*T_25degC*log(K), MolarWeight=1), + use_mass_start=false, + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{62,-8},{42,12}}))); + + equation + connect(A.solution, solution.solution) annotation (Line( + points={{-48,-8},{-48,-92},{60,-92},{60,-98}}, + color={127,127,0})); + connect(B.solution, solution.solution) annotation (Line(points={{58,-8},{ + 58,-92},{60,-92},{60,-98}}, color={127,127,0})); + connect(A.port_a, reaction.substrates[1]) annotation (Line(points={{-32,2}, + {-22,2},{-22,2},{-10,2}}, color={158,66,200})); + connect(reaction.products[1], B.port_a) + annotation (Line(points={{10,2},{42,2}}, color={158,66,200})); + annotation (Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Simple reaction demonstrating equilibria between substance A and substance B, mixed in one solution. Observe the molar concentration (A.c) and molar fraction. Note, that mole fraction (A.x and B.x) are always summed to 1 for the solution.

+"), + experiment(StopTime=0.001)); + end SimpleReaction; + + model SimpleReaction2 + "The simple chemical reaction A+B<->C with equilibrium [C]/([A]*[B]) = 2, where [A] is molar concentration of A in water" + extends Modelica.Icons.Example; + + constant Real Kb(unit="kg/mol") = 2 + "Molarity based dissociation constant of the reaction with one more reactant"; + + constant Real Kx(unit="1") = Kb*55.508 + "Mole fraction based dissociation constant of the reaction with one more reactant in the pure water"; + + constant Modelica.Units.SI.Temperature T_25degC=298.15 "Temperature"; + constant Real R = Modelica.Constants.R "Gas constant"; + + Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + + Chemical.Obsolete.Components.Substance A(use_mass_start=false, amountOfSubstance_start=0.1) + annotation (Placement(transformation(extent={{-34,2},{-14,22}}))); + Chemical.Obsolete.Components.Reaction reaction(nS=2, nP=1) annotation (Placement(transformation(extent={{4,-8},{24,12}}))); + Chemical.Obsolete.Components.Substance B(use_mass_start=false, amountOfSubstance_start=0.1) + annotation (Placement(transformation(extent={{-34,-24},{-14,-4}}))); + Chemical.Obsolete.Components.Substance C( + substanceData(DfG=-R*T_25degC*log(Kx)), + use_mass_start=false, + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{68,-8},{48,12}}))); + + equation + connect(reaction.products[1], C.port_a) annotation (Line( + points={{24,2},{48,2}}, + color={158,66,200}, + thickness=1)); + connect(A.solution, solution.solution) annotation (Line( + points={{-30,2},{-30,-90},{60,-90},{60,-98}}, + color={127,127,0})); + connect(C.solution, solution.solution) annotation (Line(points={{64,-8},{ + 66,-8},{66,-90},{60,-90},{60,-98}}, color={127,127,0})); + connect(B.solution, solution.solution) annotation (Line(points={{-30,-24}, + {-30,-90},{60,-90},{60,-98}},color={127,127,0})); + + connect(B.port_a, reaction.substrates[1]) annotation (Line( + points={{-14,-14},{-10,-14},{-10,1},{4,1}}, + color={158,66,200}, + thickness=1)); + connect(A.port_a, reaction.substrates[2]) annotation (Line( + points={{-14,12},{-10,12},{-10,3},{4,3}}, + color={158,66,200}, + thickness=1)); + annotation ( Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Simple reaction demonstrating equilibria between substance A, B, and substance C, mixed in one solution. Observe the molar concentration (A.c) and molar fraction. Note, that molar fractions (A.x and B.x and C.x) are always summed to 1 for the whole solution.

+"), + experiment(StopTime=0.0001, __Dymola_Algorithm="Dassl")); + end SimpleReaction2; + + model HeatingOfWater "Heating of 1 kg water" + extends Modelica.Icons.Example; + + Chemical.Solution solution(useMechanicPorts=true, useThermalPort=true) annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + Modelica.Thermal.HeatTransfer.Sources.FixedHeatFlow fixedHeatFlow(Q_flow=4180) + annotation (Placement(transformation(extent={{-86,-72},{-66,-52}}))); + Modelica.Mechanics.Translational.Components.Fixed fixed1 + annotation (Placement(transformation(extent={{-28,-94},{-8,-74}}))); + Obsolete.Components.Substance liquidWater(mass_start=1, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{22,-28},{42,-8}}))); + inner Modelica.Fluid.System system(T_ambient=298.15) + annotation (Placement(transformation(extent={{60,50},{80,70}}))); + equation + connect(fixedHeatFlow.port, solution.heatPort) annotation (Line( + points={{-66,-62},{-60,-62},{-60,-102}}, + color={191,0,0})); + connect(fixed1.flange, solution.bottom) annotation (Line( + points={{-18,-84},{0,-84},{0,-102}}, + color={0,127,0})); + connect(solution.solution, liquidWater.solution) annotation (Line(points={{ + 60,-98},{26,-98},{26,-28}}, color={127,127,0})); + annotation (experiment(StopTime=1), + Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Heating of solution by one degree, using standard HeatPort from Modelica Standard Library.

+

Observe Solution.T (or H2O.Solution.T) for temperature change.

+")); + end HeatingOfWater; + + model HeatingOfAlcohol "Heating of 50% ethanol" + extends Modelica.Icons.Example; + + Chemical.Solution solution(useMechanicPorts=true, useThermalPort=true) annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + + Modelica.Thermal.HeatTransfer.Sources.FixedHeatFlow fixedHeatFlow(Q_flow=4180) + annotation (Placement(transformation(extent={{-86,-76},{-66,-56}}))); + Chemical.Obsolete.Components.Substance Ethanol( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Ethanol_liquid(), + mass_start=(55.508/2)*0.04607) annotation (Placement(transformation(extent={{18,-8},{38,12}}))); + + Modelica.Mechanics.Translational.Components.Fixed fixed1 + annotation (Placement(transformation(extent={{-28,-94},{-8,-74}}))); + Obsolete.Components.Substance liquidWater(mass_start=1/2, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-50,-8},{-30,12}}))); + inner Modelica.Fluid.System system(T_ambient=298.15) + annotation (Placement(transformation(extent={{62,42},{82,62}}))); + equation + connect(fixedHeatFlow.port, solution.heatPort) annotation (Line( + points={{-66,-66},{-60,-66},{-60,-102}}, + color={191,0,0})); + connect(solution.solution, Ethanol.solution) annotation (Line( + points={{60,-98},{60,-34},{22,-34},{22,-8}}, + color={127,127,0})); + connect(solution.bottom, fixed1.flange) annotation (Line( + points={{0,-102},{0,-84},{-18,-84}}, + color={0,127,0})); + connect(solution.solution, liquidWater.solution) annotation (Line(points={{ + 60,-98},{60,-34},{-46,-34},{-46,-8}}, color={127,127,0})); + annotation (experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Heating of solution of water and ethanol, using standard HeatPort from Modelica Standard Library.

+

Observe Solution.T (or H2O.Solution.T or Ethanol.Solution.T) for temperature change. Note, that we can heat all substances in solution at once and the results would differ from HeatingOfWater.

+")); + end HeatingOfAlcohol; + + model ExothermicReaction + "Exothermic reaction in ideally thermal isolated solution and in constant temperature conditions" + + extends Modelica.Icons.Example; + + parameter Modelica.Units.SI.MolarEnergy ReactionEnthalpy=-55000; + + Chemical.Solution thermal_isolated_solution(useMechanicPorts=true, ConstantTemperature=false) + annotation (Placement(transformation(extent={{-100,-100},{98,-6}}))); + Chemical.Obsolete.Components.Substance A(use_mass_start=false, amountOfSubstance_start=0.9) + annotation (Placement(transformation(extent={{-40,-60},{-20,-40}}))); + Chemical.Obsolete.Components.Reaction reaction(nS=1, nP=1) annotation (Placement(transformation(extent={{-8,-60},{12,-40}}))); + Chemical.Obsolete.Components.Substance B( + substanceData(DfH=ReactionEnthalpy), + use_mass_start=false, + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{40,-60},{20,-40}}))); + + Chemical.Solution solution_at_constant_temperature(useMechanicPorts=true, useThermalPort=true) + annotation (Placement(transformation(extent={{-100,0},{98,94}}))); + Chemical.Obsolete.Components.Substance A1(use_mass_start=false, amountOfSubstance_start=0.9) + annotation (Placement(transformation(extent={{-40,40},{-20,60}}))); + Chemical.Obsolete.Components.Reaction reaction1(nS=1, nP=1) annotation (Placement(transformation(extent={{-8,40},{12,60}}))); + Chemical.Obsolete.Components.Substance B1( + substanceData(DfH=ReactionEnthalpy), + use_mass_start=false, + amountOfSubstance_start=0.1) annotation (Placement(transformation(extent={{40,40},{20,60}}))); + + // Modelica.SIunits.HeatFlowRate q + // "Heat flow to environment to reach constant temperature"; + Modelica.Units.SI.Temperature t + "Temperature if the solution is ideally thermal isolated from environment"; + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{20,4},{40,24}}))); + Obsolete.Components.Substance H2O1(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{20,-94},{40,-74}}))); + Modelica.Mechanics.Translational.Components.Fixed fixed1 + annotation (Placement(transformation(extent={{-28,4},{-8,24}}))); + Modelica.Mechanics.Translational.Components.Fixed fixed2 + annotation (Placement(transformation(extent={{-26,-96},{-6,-76}}))); + inner Modelica.Fluid.System system(T_ambient=298.15) + annotation (Placement(transformation(extent={{56,64},{76,84}}))); + Modelica.Thermal.HeatTransfer.Sources.FixedTemperature fixedTemperature(T= + 298.15) + annotation (Placement(transformation(extent={{-88,26},{-68,46}}))); + equation + // q = fixedTemperature.port.Q_flow; + t = thermal_isolated_solution.solution.T; + + connect(A.port_a, reaction.substrates[1]) annotation (Line( + points={{-20,-50},{-8,-50}}, + color={158,66,200}, + thickness=1)); + connect(reaction.products[1], B.port_a) annotation (Line( + points={{12,-50},{20,-50}}, + color={158,66,200}, + thickness=1)); + connect(B.solution, thermal_isolated_solution.solution) annotation (Line( + points={{36,-60},{36,-64},{58.4,-64},{58.4,-99.06}}, + color={127,127,0})); + connect(A.solution, thermal_isolated_solution.solution) annotation (Line( + points={{-36,-60},{-36,-64},{58.4,-64},{58.4,-99.06}}, + color={127,127,0})); + connect(A1.port_a, reaction1.substrates[1]) annotation (Line( + points={{-20,50},{-8,50}}, + color={158,66,200}, + thickness=1)); + connect(reaction1.products[1], B1.port_a) annotation (Line( + points={{12,50},{20,50}}, + color={158,66,200}, + thickness=1)); + connect(B1.solution, solution_at_constant_temperature.solution) annotation ( + Line( + points={{36,40},{36,34},{58.4,34},{58.4,0.94}}, + color={127,127,0})); + connect(A1.solution, solution_at_constant_temperature.solution) annotation ( + Line(points={{-36,40},{-36,34},{58.4,34},{58.4,0.94}}, + color={127,127,0})); + connect(solution_at_constant_temperature.solution, H2O.solution) + annotation (Line( + points={{58.4,0.94},{24,0.94},{24,4}}, + color={127,127,0})); + connect(thermal_isolated_solution.solution, H2O1.solution) annotation (Line( + points={{58.4,-99.06},{24,-99.06},{24,-94}}, + color={127,127,0})); + connect(solution_at_constant_temperature.bottom, fixed1.flange) annotation ( + Line( + points={{-1,-0.94},{0,-0.94},{0,14},{-18,14}}, + color={0,127,0})); + connect(thermal_isolated_solution.bottom, fixed2.flange) annotation (Line( + points={{-1,-100.94},{-1,-86},{-16,-86}}, + color={0,127,0})); + connect(solution_at_constant_temperature.heatPort, fixedTemperature.port) + annotation (Line(points={{-60.4,-0.94},{-60.4,36},{-68,36}}, color={191,0, + 0})); + annotation ( Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Demonstration of exotermic reaction with perfect cooling (i.e. connected fixed temperature to the HeatPort) and thermally insulated (HetPort unconnected). See solution_(...).T

+"), + experiment(StopTime=0.001), + Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100},{100, + 100}}))); + end ExothermicReaction; + + model HydrogenCombustion "Hydrogen combustion in piston" + extends Modelica.Icons.Example; + + parameter Modelica.Units.SI.Volume V=0.001 "Initial volume"; + // parameter Modelica.SIunits.Pressure p=100000 "Initial pressure"; + parameter Modelica.Units.SI.Temperature T=298.15 + "Initial temperature"; + + parameter Modelica.Units.SI.Area A=0.01 "Cross area of cylinder"; + + //p*V=n*R*T + // parameter Modelica.SIunits.AmountOfSubstance n=p*V/(Modelica.Constants.R*T) + // "Initial amount of substances in sulution"; + Chemical.Solution idealGas( + SurfaceArea=A, + useMechanicPorts=true, + useThermalPort=true, + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas) + annotation (Placement(transformation(extent={{-108,-50},{-8,50}}))); + // AmbientPressure=p) + // volume_start=V, + Chemical.Obsolete.Components.Substance H2_gas( + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + substanceData=Chemical.Substances.Hydrogen_gas(), + use_mass_start=false, + amountOfSubstance_start=0.026) annotation (Placement(transformation(extent={{-98,-26},{-78,-6}}))); + Chemical.Obsolete.Components.Substance O2_gas( + substanceData=Chemical.Substances.Oxygen_gas(), + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + use_mass_start=false, + amountOfSubstance_start=0.013) annotation (Placement(transformation(extent={{-98,10},{-78,30}}))); + Chemical.Obsolete.Components.Substance H2O_gas( + substanceData=Chemical.Substances.Water_gas(), + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-14,-8},{-34,12}}))); + Chemical.Obsolete.Components.Reaction reaction( + nS=2, + s={2,1}, + p={2}, + kE=4e-05, + nP=1) annotation (Placement(transformation(extent={{-68,-8},{-48,12}}))); + Modelica.Mechanics.Translational.Components.Spring spring(c=1e6) annotation ( + Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=90, + origin={-58,64}))); + Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor(G=2) + annotation (Placement(transformation(extent={{-98,-80},{-78,-60}}))); + Modelica.Thermal.HeatTransfer.Sources.FixedTemperature coolerTemperature(T=298.15) + annotation (Placement(transformation(extent={{-18,-80},{-38,-60}}))); + Modelica.Mechanics.Translational.Components.Fixed fixed + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={-58,78}))); + Modelica.Mechanics.Translational.Components.Fixed fixed1 + annotation (Placement(transformation(extent={{-68,-66},{-48,-46}}))); + Solution idealGas1( + SurfaceArea=A, + useMechanicPorts=true, + useThermalPort=true, + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas) + annotation (Placement(transformation(extent={{18,-52},{118,48}}))); + Obsolete.Components.Substance H2_gas1( + redeclare package stateOfMatter = Chemical.Interfaces.IdealGasMSL, + substanceData(data=Modelica.Media.IdealGases.Common.SingleGasesData.H2), + use_mass_start=false, + amountOfSubstance_start=0.026) annotation (Placement(transformation(extent={{28,-28},{48,-8}}))); + Obsolete.Components.Substance O2_gas1( + substanceData(data=Modelica.Media.IdealGases.Common.SingleGasesData.O2), + redeclare package stateOfMatter = Chemical.Interfaces.IdealGasMSL, + use_mass_start=false, + amountOfSubstance_start=0.013) annotation (Placement(transformation(extent={{28,8},{48,28}}))); + Obsolete.Components.Substance H2O_gas1( + substanceData(data=Modelica.Media.IdealGases.Common.SingleGasesData.H2O), + redeclare package stateOfMatter = Chemical.Interfaces.IdealGasMSL, + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{112,-10},{92,10}}))); + + Obsolete.Components.Reaction reaction1( + nS=2, + s={2,1}, + p={2}, + kE=4e-05, + nP=1) annotation (Placement(transformation(extent={{58,-10},{78,10}}))); + Modelica.Mechanics.Translational.Components.Spring spring1(c=1e6) + annotation ( + Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=90, + origin={68,62}))); + Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor1(G=2) + annotation (Placement(transformation(extent={{28,-82},{48,-62}}))); + Modelica.Thermal.HeatTransfer.Sources.FixedTemperature coolerTemperature1(T=298.15) + annotation (Placement(transformation(extent={{108,-82},{88,-62}}))); + Modelica.Mechanics.Translational.Components.Fixed fixed2 + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={68,76}))); + Modelica.Mechanics.Translational.Components.Fixed fixed3 + annotation (Placement(transformation(extent={{58,-68},{78,-48}}))); + equation + connect(H2_gas.port_a, reaction.substrates[1]) annotation (Line( + points={{-78,-16},{-74,-16},{-74,1},{-68,1}}, + color={158,66,200}, + thickness=1)); + connect(O2_gas.port_a, reaction.substrates[2]) annotation (Line( + points={{-78,20},{-74,20},{-74,3},{-68,3}}, + color={158,66,200}, + thickness=1)); + connect(H2_gas.solution, idealGas.solution) annotation (Line( + points={{-94,-26},{-28,-26},{-28,-49}}, + color={127,127,0})); + connect(O2_gas.solution, idealGas.solution) annotation (Line( + points={{-94,10},{-102,10},{-102,-26},{-28,-26},{-28,-49}}, + color={127,127,0})); + connect(H2O_gas.solution, idealGas.solution) annotation (Line( + points={{-18,-8},{-18,-26},{-28,-26},{-28,-49}}, + color={127,127,0})); + connect(idealGas.surfaceFlange, spring.flange_a) annotation (Line( + points={{-58,50},{-58,54}}, + color={0,127,0})); + connect(idealGas.heatPort, thermalConductor.port_a) annotation (Line( + points={{-88,-51},{-88,-56},{-106,-56},{-106,-70},{-98,-70}}, + color={191,0,0})); + connect(thermalConductor.port_b, coolerTemperature.port) annotation (Line( + points={{-78,-70},{-38,-70}}, + color={191,0,0})); + connect(fixed.flange, spring.flange_b) annotation (Line( + points={{-58,78},{-58,74}}, + color={0,127,0})); + connect(idealGas.bottom, fixed1.flange) annotation (Line( + points={{-58,-51},{-58,-56}}, + color={0,127,0})); + connect(reaction.products[1], H2O_gas.port_a) annotation (Line(points={{-48,2}, + {-34,2}}, color={158,66,200})); + connect(H2_gas1.port_a, reaction1.substrates[1]) annotation (Line( + points={{48,-18},{52,-18},{52,-1},{58,-1}}, + color={158,66,200}, + thickness=1)); + connect(O2_gas1.port_a, reaction1.substrates[2]) annotation (Line( + points={{48,18},{52,18},{52,1},{58,1}}, + color={158,66,200}, + thickness=1)); + connect(H2_gas1.solution, idealGas1.solution) annotation (Line(points={{32,-28}, + {98,-28},{98,-51}}, color={127,127,0})); + connect(O2_gas1.solution, idealGas1.solution) annotation (Line(points={{32,8},{ + 24,8},{24,-28},{98,-28},{98,-51}}, color={127,127,0})); + connect(H2O_gas1.solution, idealGas1.solution) annotation (Line(points={{108,-10}, + {108,-28},{98,-28},{98,-51}}, color={127,127,0})); + connect(idealGas1.surfaceFlange, spring1.flange_a) + annotation (Line(points={{68,48},{68,52}}, color={0,127,0})); + connect(idealGas1.heatPort, thermalConductor1.port_a) annotation (Line(points={{38,-53}, + {38,-58},{20,-58},{20,-72},{28,-72}}, color={191,0,0})); + connect(thermalConductor1.port_b, coolerTemperature1.port) + annotation (Line(points={{48,-72},{88,-72}}, color={191,0,0})); + connect(fixed2.flange, spring1.flange_b) + annotation (Line(points={{68,76},{68,72}}, color={0,127,0})); + connect(idealGas1.bottom, fixed3.flange) + annotation (Line(points={{68,-53},{68,-58}}, color={0,127,0})); + connect(reaction1.products[1], H2O_gas1.port_a) + annotation (Line(points={{78,0},{92,0}}, color={158,66,200})); + annotation ( experiment(StopTime=0.39, __Dymola_Algorithm="Dassl"), + Documentation(info=" +

The gaseous reaction of hydrogen combustion:

+ + + + +

2 H2 + O2 <-> 2 H2O

(1)

+


This reaction generates a large amount of energy which can be used for mechanical or thermal purposes.

+

Building this model using the Chemical library components is easy. First, we drag and drop the library class ‘Components.Solution’ into the diagram of our new model, labeled ‘idealGas’ in Figure 4. In parameter dialog of this solution we check “useThermalPorts” and “useMechanicsPorts” to enable the thermal and mechanical interface. In the same dialog we need to set the area of the piston (e.g., 1 dm2), where the pressure provides the force of the green mechanical port of the uppermost side. The next parameter is the ambient external pressure surrounding the system (e.g., 1 bar). All three chemical substances of the reaction (1) can be added by dragging and dropping the library class ‘Components.Substance’. Because this model uses gases, the state of matter must be changed to some gas, such as the ideal gas prepared as ‘Interfaces.IdealGas’. The substance data must be selected to define the appropriate substances such as ‘Hydrogen_gas’, ‘.Oxygen_gas’ and ‘.Water_gas’ in package ‘Examples.Substances’. In addition, the initial amounts of substances can be prepared for the ideal solution of hydrogen and oxygen gases at a ratio 2:1 to attain the chemical equation above, with the expectation that at the end of the burning process, only water vapor would be presented. Therefore, the initial values of H2 particles could be set to 26 mmol and of O2 particles as 13 mmol. All substances must be connected with the ‘idealGas’ using the blue colored solution port situated on the bottom side of each substance and solution. Then, the chemical reaction is inserted into the diagram of this model as library class ‘Components.Reaction’, and it is set to two substrates (nS=2) with stoichiometry s={2,1} and one product with stoichiometry p={2} to represent the reaction (3). The substances are then connected using violet colored substance connectors with appropriate indexes: H2 to substrates[1], O2 to substrates[2] and H2O to products[1]. At this point, the model is prepared to simulate the conditions of an unconnected heat port and an unconnected mechanical port. This simulation reaches the theoretical ideal of thermally isolated (zero heat flow from/to the solution) and isobaric (zero force generated on piston) conditions.

+


+

Mueller, M. A., Kim, T. J., Yetter, R. A., & Dryer, F. L. (1999). Flow reactor studies and kinetic modeling of the H2/O2 reaction. International Journal of Chemical Kinetics, 31(2), 113-125.

+


However, in the real world, there is always some thermal energy flow from the solution, and this cooling process can be connected using the thermal connector of the Modelica Standard Library 3.2.1. For example, the simple thermal conductor of thermal conductance 2W/K at a constant temperature environment of 25°C is represented in the model. The mechanical power of the engine can be connected to the robust mechanical model. However, in our example we selected only a very strong mechanical spring with a spring constant of 106 N/m to stop the motion of the piston in order to generate the pressure. This standard spring component is situated above the solution in the model diagram. The results of this experiment are shown in Figure 1.

+"), + Diagram(coordinateSystem(extent={{-120,-100},{120,100}}))); + end HydrogenCombustion; + + model WaterVaporization "Evaporation of water" + extends Modelica.Icons.Example; + + parameter Modelica.Units.SI.Temperature T_start=273.15 + "Initial temperature"; + + Chemical.Solution liquid(temperature_start=T_start, useThermalPort=true) annotation (Placement(transformation(extent={{-98,-98},{-6,-8}}))); + + // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, + Chemical.Solution gas( + temperature_start=T_start, + useThermalPort=true, + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas) + annotation (Placement(transformation(extent={{-46,6},{46,96}}))); + /*volume_start( + displayUnit="l") = 0.001, */ + Obsolete.Components.Substance H2O_gaseuous( + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + substanceData=Chemical.Substances.Water_gas(), + mass_start=0.000106537) annotation (Placement(transformation(extent={{28,50},{8,70}}))); + Modelica.Thermal.HeatTransfer.Sources.PrescribedTemperature + fixedTemperature + annotation (Placement(transformation( + extent={{10,-10},{-10,10}}, + origin={84,8}))); + Modelica.Blocks.Sources.ContinuousClock clock(offset=1*T_start) + annotation (Placement(transformation(extent={{62,36},{82,56}}))); + Chemical.Obsolete.Components.Substance otherSubstances( + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + substanceData=Chemical.Substances.Oxygen_gas(), + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{2,28},{22,48}}))); + Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor( + G=1e6) annotation (Placement(transformation(extent={{48,-8},{68,12}}))); + Obsolete.Components.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-28,-62},{-48,-42}}))); + inner Modelica.Fluid.System system(p_ambient=100000, T_ambient=298.15) + annotation (Placement(transformation(extent={{54,-48},{74,-28}}))); + Obsolete.Components.GasSolubility gasSolubility annotation (Placement(transformation(extent={{-92,16},{-72,36}}))); + Chemical.Sensors.PartialPressureSensor pH2O(redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, substanceData=Chemical.Substances.Water_gas()) + annotation (Placement(transformation(extent={{-26,76},{-6,96}}))); + equation + + connect(gas.solution, H2O_gaseuous.solution) annotation (Line( + points={{27.6,6.9},{24,6.9},{24,50}}, + color={127,127,0})); + connect(fixedTemperature.T, clock.y) annotation (Line( + points={{96,8},{98,8},{98,46},{83,46}}, + color={0,0,127}, + smooth=Smooth.Bezier)); + connect(gas.solution, otherSubstances.solution) annotation (Line( + points={{27.6,6.9},{6,6.9},{6,28}}, + color={127,127,0})); + connect(fixedTemperature.port, thermalConductor.port_b) annotation (Line( + points={{74,8},{72,8},{72,2},{68,2}}, + color={191,0,0})); + connect(gas.heatPort, thermalConductor.port_a) annotation (Line( + points={{-27.6,5.1},{-28,5.1},{-28,2},{48,2}}, + color={191,0,0})); + connect(liquid.heatPort, thermalConductor.port_a) annotation (Line( + points={{-79.6,-98.9},{-80,-98.9},{-80,-102},{-8,-102},{-8,2},{48,2}}, + color={191,0,0})); + connect(liquid.solution, liquidWater.solution) annotation (Line(points={{-24.4, + -97.1},{-24.4,-96.55},{-32,-96.55},{-32,-62}}, color={127,127,0})); + connect(H2O_gaseuous.port_a,gasSolubility. gas_port) annotation (Line( + points={{8,60},{-82,60},{-82,36}}, + color={158,66,200}, + thickness=1)); + connect(gasSolubility.liquid_port, liquidWater.port_a) annotation (Line( + points={{-82,16},{-82,-52},{-48,-52}}, color={158,66,200})); + connect(pH2O.port_a, H2O_gaseuous.port_a) annotation (Line(points={{ + -6,86},{0,86},{0,60},{8,60}}, color={158,66,200})); + connect(pH2O.solution, gas.solution) annotation (Line(points={{-22,76}, + {-22,6.9},{27.6,6.9}}, color={127,127,0})); + annotation ( + experiment( + StopTime=100, + Tolerance=1e-08, + __Dymola_Algorithm="Dassl"), + Documentation(info=" +

Demonstraiton of water vaporization between two solutions - liquid and gaseous. The temperature is increased in time to illustrate, how the vaporization rate rises in higher temperatures. See liquid.T and liquid.Volume, compared to gas.T and gas.volume.

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end WaterVaporization; + + model WaterSublimation "Sublimation of water" + extends Modelica.Icons.Example; + + parameter Modelica.Units.SI.Temperature T_start=273.15 - 50 + "Initial temperature"; + + // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, + Chemical.Solution gas( + temperature_start=T_start, + useThermalPort=true, + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + BasePressure=600) annotation (Placement(transformation(extent={{-46,6},{46,96}}))); + /*volume_start( + displayUnit="l") = 0.001, */ + Chemical.Obsolete.Components.Substance H2O_gaseuous( + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + substanceData=Chemical.Substances.Water_gas(), + use_mass_start=false, + amountOfSubstance_start=0.001) annotation (Placement(transformation(extent={{24,56},{4,76}}))); + Modelica.Thermal.HeatTransfer.Sources.PrescribedTemperature + fixedTemperature + annotation (Placement(transformation( + extent={{10,-10},{-10,10}}, + origin={84,8}))); + Modelica.Blocks.Sources.ContinuousClock clock(offset=1*T_start) + annotation (Placement(transformation(extent={{62,36},{82,56}}))); + Chemical.Obsolete.Components.Substance otherSubstances( + substanceData=Chemical.Substances.Oxygen_gas(), + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-4,36},{16,56}}))); + Chemical.Solution solid( + temperature_start=T_start, + BasePressure=600, + useThermalPort=true) annotation (Placement(transformation(extent={{8,-98},{100,-8}}))); + Chemical.Obsolete.Components.Substance H2O_solid( + substanceData=Chemical.Substances.Water_IceIh(), + use_mass_start=false, + amountOfSubstance_start=55.508) "Solid water" annotation (Placement(transformation(extent={{70,-62},{50,-42}}))); + Chemical.Obsolete.Components.GasSolubility gasSolubility1(KC=10) annotation (Placement(transformation(extent={{-76,18},{-56,38}}))); + Modelica.Thermal.HeatTransfer.Components.ThermalConductor thermalConductor(G=1e6) + annotation (Placement(transformation(extent={{48,-8},{68,12}}))); + equation + + connect(gas.solution, H2O_gaseuous.solution) annotation (Line( + points={{27.6,6.9},{20,6.9},{20,56}}, + color={127,127,0})); + connect(fixedTemperature.T, clock.y) annotation (Line( + points={{96,8},{98,8},{98,46},{83,46}}, + color={0,0,127}, + smooth=Smooth.Bezier)); + connect(gas.solution, otherSubstances.solution) annotation (Line( + points={{27.6,6.9},{24,6.9},{24,6},{20,6},{20,36},{0,36}}, + color={127,127,0})); + connect(solid.solution, H2O_solid.solution) annotation (Line( + points={{81.6,-97.1},{60,-97.1},{60,-62},{66,-62}}, + color={127,127,0})); + connect(H2O_gaseuous.port_a, gasSolubility1.gas_port) annotation (Line( + points={{4,66},{-66,66},{-66,38}}, + color={158,66,200}, + thickness=1)); + connect(gasSolubility1.liquid_port, H2O_solid.port_a) annotation (Line( + points={{-66,18},{-66,-52},{50,-52}}, + color={158,66,200}, + thickness=1)); + connect(fixedTemperature.port, thermalConductor.port_b) annotation (Line( + points={{74,8},{72,8},{72,2},{68,2}}, + color={191,0,0})); + connect(gas.heatPort, thermalConductor.port_a) annotation (Line( + points={{-27.6,5.1},{-28,5.1},{-28,2},{48,2}}, + color={191,0,0})); + connect(solid.heatPort, thermalConductor.port_a) annotation (Line( + points={{26.4,-98.9},{-2,-98.9},{-2,2},{48,2}}, + color={191,0,0})); + annotation ( + experiment(StopTime=49.7, __Dymola_Algorithm="Dassl"), + Documentation(info=" +

Demonstraiton of water sublimation between two solutions - solid and gaseous. The temperature is increased in time to illustrate, how the sublimation rate rises in higher temperatures. See solid.T and solid.Volume, compared to gas.T and gas.volume. Note, that the liquid phase is omitted here.

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end WaterSublimation; + + model GasSolubility_NIST "Dissolution of gases in liquids" + extends Modelica.Icons.Example; + + Chemical.Solution water_solution_25degC(temperature_start=298.15) annotation (Placement(transformation(extent={{-160,-78},{-68,12}}))); + //(amountOfSolution_start=52.3) + Chemical.Solution water_solution_37degC(temperature_start=310.15) annotation (Placement(transformation(extent={{-52,-80},{42,12}}))); + //(amountOfSolution_start=39.7) + Chemical.Obsolete.Components.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-138,42},{-118,62}}))); + // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, + Chemical.Obsolete.Components.Substance CO2_25( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) "Free dissolved CO2 in water at 25 degC" annotation (Placement(transformation(extent={{-150,-26},{-130,-6}}))); + Chemical.Obsolete.Components.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-100,42},{-80,62}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance O2_g_25( + substanceData=Chemical.Substances.Oxygen_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 12665.626804425, + Temperature=298.15) annotation (Placement(transformation(extent={{-114,74},{-94,94}}))); + Chemical.Obsolete.Components.Substance O2_25( + amountOfSubstance_start(displayUnit="mmol") = 0.0001, + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false) "Free dissolved O2 in water at 25 degC" annotation (Placement(transformation(extent={{-114,-26},{-94,-6}}))); + Chemical.Obsolete.Components.GasSolubility CO2_dissolutionE annotation (Placement(transformation(extent={{-26,42},{-6,62}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_g_25( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 5332.8954966, + Temperature=298.15) annotation (Placement(transformation(extent={{-154,74},{-134,94}}))); + + Chemical.Obsolete.Components.Substance CO2_37( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) "Free dissolved CO2 in water at 37degC" annotation (Placement(transformation(extent={{-42,-34},{-22,-14}}))); + + Chemical.Obsolete.Components.GasSolubility O2_dissolutionE_NIST annotation (Placement(transformation(extent={{18,42},{38,62}}))); + Chemical.Obsolete.Components.Substance O2_37( + amountOfSubstance_start(displayUnit="mmol") = 0.0001, + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false) "Free dissolved O2 in water at 37degC" annotation (Placement(transformation(extent={{-2,-34},{18,-14}}))); + Obsolete.Components.Substance water_25(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-100,-68},{-80,-48}}))); + Obsolete.Components.Substance water_37(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{8,-70},{28,-50}}))); + Sources.ExternalIdealGasSubstance CO2_g_37( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 5332.8954966, + Temperature=310.15) annotation (Placement(transformation(extent={{-44,68},{-24,88}}))); + Sources.ExternalIdealGasSubstance O2_g_37( + substanceData=Chemical.Substances.Oxygen_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 12665.626804425, + Temperature=310.15) annotation (Placement(transformation(extent={{-6,68},{14,88}}))); + Solution water_solution_37degC1(temperature_start=273.15) annotation (Placement(transformation(extent={{66,-80},{160,12}}))); + Obsolete.Components.GasSolubility CO2_dissolutionE1 annotation (Placement(transformation(extent={{92,42},{112,62}}))); + Obsolete.Components.Substance CO2_0( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) "Free dissolved CO2 in water at 0degC" annotation (Placement(transformation(extent={{76,-34},{96,-14}}))); + Obsolete.Components.GasSolubility O2_dissolutionE_NIST1 annotation (Placement(transformation(extent={{136,42},{156,62}}))); + Obsolete.Components.Substance O2_0( + amountOfSubstance_start(displayUnit="mmol") = 0.0001, + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false) "Free dissolved O2 in water at 0degC" annotation (Placement(transformation(extent={{116,-34},{136,-14}}))); + Obsolete.Components.Substance water_0(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{126,-70},{146,-50}}))); + Sources.ExternalIdealGasSubstance CO2_g_0( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 5332.8954966, + Temperature=273.15) annotation (Placement(transformation(extent={{74,68},{94,88}}))); + Sources.ExternalIdealGasSubstance O2_g_0( + substanceData=Chemical.Substances.Oxygen_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 12665.626804425, + Temperature=273.15) annotation (Placement(transformation(extent={{112,68},{132,88}}))); + inner Modelica.Fluid.System system(p_ambient=100000) + annotation (Placement(transformation(extent={{-70,-98},{-50,-78}}))); + Real kH_CO2_25, kH_O2_25; + equation + + kH_CO2_25 = CO2_25.c / CO2_g_25.x; + kH_O2_25 = O2_25.c / O2_g_25.x; + // kH_CO2_25 = CO2_25.x / CO2_g_25.x; + // kH_CO2_25 = CO2_25.x / CO2_g_25.x; + + connect(CO2_g_25.port_a, CO2_dissolutionP.gas_port) annotation (Line( + points={{-134,84},{-128,84},{-128,62}}, + color={158,66,200}, + thickness=1)); + connect(CO2_dissolutionP.liquid_port, CO2_25.port_a) annotation (Line( + points={{-128,42},{-128,-16},{-130,-16}}, + color={158,66,200}, + thickness=1)); + connect(CO2_dissolutionE.liquid_port, CO2_37.port_a) annotation (Line( + points={{-16,42},{-16,-24},{-22,-24}}, + color={158,66,200}, + thickness=1)); + connect(O2_g_25.port_a, O2_dissolutionP.gas_port) annotation (Line( + points={{-94,84},{-90,84},{-90,62}}, + color={158,66,200}, + thickness=1)); + connect(O2_dissolutionP.liquid_port, O2_25.port_a) annotation (Line( + points={{-90,42},{-90,-14},{-94,-14},{-94,-16}}, + color={158,66,200}, + thickness=1)); + connect(CO2_25.solution, water_solution_25degC.solution) annotation (Line( + points={{-146,-26},{-146,-77.1},{-86.4,-77.1}}, + color={127,127,0})); + connect(O2_25.solution, water_solution_25degC.solution) annotation (Line( + points={{-110,-26},{-110,-77.1},{-86.4,-77.1}}, + color={127,127,0})); + connect(CO2_37.solution, water_solution_37degC.solution) annotation (Line( + points={{-38,-34},{-38,-79.08},{23.2,-79.08}}, + color={127,127,0})); + connect(O2_dissolutionE_NIST.liquid_port, O2_37.port_a) annotation (Line( + points={{28,42},{28,-24},{18,-24}}, + color={158,66,200}, + thickness=1)); + connect(O2_37.solution, water_solution_37degC.solution) annotation (Line( + points={{2,-34},{2,-79.08},{23.2,-79.08}}, color={127,127,0})); + connect(water_25.solution, water_solution_25degC.solution) annotation (Line( + points={{-96,-68},{-96,-77.1},{-86.4,-77.1}}, color={127,127,0})); + connect(water_37.solution, water_solution_37degC.solution) annotation (Line( + points={{12,-70},{12,-79.08},{23.2,-79.08}}, color={127,127,0})); + connect(CO2_g_37.port_a, CO2_dissolutionE.gas_port) + annotation (Line(points={{-24,78},{-16,78},{-16,62}}, + color={158,66,200})); + connect(O2_g_37.port_a, O2_dissolutionE_NIST.gas_port) + annotation (Line(points={{14,78},{28,78},{28,62}}, color={158,66,200})); + connect(CO2_dissolutionE1.liquid_port, CO2_0.port_a) annotation (Line( + points={{102,42},{102,-24},{96,-24}}, + color={158,66,200}, + thickness=1)); + connect(CO2_0.solution, water_solution_37degC1.solution) annotation (Line( + points={{80,-34},{80,-79.08},{141.2,-79.08}}, color={127,127,0})); + connect(O2_dissolutionE_NIST1.liquid_port, O2_0.port_a) annotation (Line( + points={{146,42},{146,-24},{136,-24}}, + color={158,66,200}, + thickness=1)); + connect(O2_0.solution, water_solution_37degC1.solution) annotation (Line( + points={{120,-34},{120,-79.08},{141.2,-79.08}}, color={127,127,0})); + connect(water_0.solution, water_solution_37degC1.solution) annotation (Line( + points={{130,-70},{130,-79.08},{141.2,-79.08}}, color={127,127,0})); + connect(CO2_g_0.port_a, CO2_dissolutionE1.gas_port) annotation (Line(points={{94,78}, + {102,78},{102,62}}, color={158,66,200})); + connect(O2_g_0.port_a, O2_dissolutionE_NIST1.gas_port) annotation (Line( + points={{132,78},{146,78},{146,62}}, color={158,66,200})); + annotation ( + experiment(StopTime=1e-005), + Documentation(info=" +

Demonstration of CO2 and O2 dissolution in pure water as described by NIST Henry's law data at 25degC.

+

Recalculation from Henry's law constants ( https://webbook.nist.gov/cgi/inchi?ID=C124389&Mask=10#Solubility ):

+

CO2:

+

kH = 0.035 mol/(kg.bar) at 25degC

+ +


Other temperatures:

+

NIST constant ... 2400 K ( https://webbook.nist.gov/cgi/inchi?ID=C124389&Mask=10#Solubility )

+

0degC ... 0.035*exp(2400*(1/273.15 - 1/298.15) = 0.073 mol/(kg.bar)

+ +

37degC ... 0.035*exp(2400*(1/310.15 - 1/298.15) = 0.026 mol/(kg.bar)

+ +


O2:

+

kH = 0.0013 mol/(kg.bar) at 25degC

+ +


Other temperatures:

+

NIST constant ... 1500 K ( https://webbook.nist.gov/cgi/cbook.cgi?ID=C7782447&Mask=10 )

+

0degC ... 0.0013*exp(1500*(1/273.15 - 1/298.15) = 0.0021 mol/(kg.bar)

+ +

37degC ... 0.0013*exp(1500*(1/273.15 - 1/298.15) = 0.0011 mol/(kg.bar)

+ +", revisions=" +

2015-2019

+

Marek Matejak, Charles University, Prague, Czech Republic

+"), + Diagram(coordinateSystem(extent={{-160,-100},{160,100}}))); + end GasSolubility_NIST; + + model GasSolubility "Dissolution of gases in liquids" + extends Modelica.Icons.Example; + + Chemical.Solution blood_plasma annotation (Placement(transformation(extent={{-100,-76},{-8,14}}))); + //(amountOfSolution_start=52.3) + Chemical.Solution red_cells annotation (Placement(transformation(extent={{8,-78},{102,14}}))); + //(amountOfSolution_start=39.7) + Chemical.Obsolete.Components.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, + Chemical.Obsolete.Components.Substance CO2_unbound_plasma( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) "Free dissolved CO2 in blood plasma" annotation (Placement(transformation(extent={{-90,-24},{-70,-4}}))); + Chemical.Obsolete.Components.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-34,44},{-14,64}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance O2_g_n1( + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure=12665.626804425, + TotalPressure=system.p_ambient) annotation (Placement(transformation(extent={{22,76},{42,96}}))); + Chemical.Obsolete.Components.Substance O2_unbound_plasma( + amountOfSubstance_start(displayUnit="mmol") = 0.0001, + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false) "Free dissolved O2 in blood plasma" annotation (Placement(transformation(extent={{-50,-26},{-30,-6}}))); + Chemical.Obsolete.Components.GasSolubility CO2_dissolutionE annotation (Placement(transformation(extent={{36,44},{56,64}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_g_n2( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{-58,78},{-38,98}}))); + + Chemical.Obsolete.Components.Substance CO2_unbound_erythrocyte( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) "Free dissolved CO2 in red cells" annotation (Placement(transformation(extent={{18,-32},{38,-12}}))); + + Chemical.Obsolete.Components.GasSolubility O2_dissolutionE_NIST annotation (Placement(transformation(extent={{78,44},{98,64}}))); + Chemical.Obsolete.Components.Substance O2_unbound_erythrocyte_NIST( + amountOfSubstance_start(displayUnit="mmol") = 0.0001, + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false) "Free dissolved O2 in red cells" annotation (Placement(transformation(extent={{58,-32},{78,-12}}))); + Obsolete.Components.Substance water_plasma(substanceData=Chemical.Substances.Water_liquid(), mass_start=0.82) + annotation (Placement(transformation(extent={{-40,-66},{-20,-46}}))); + Obsolete.Components.Substance water(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{68,-68},{88,-48}}))); + inner Modelica.Fluid.System system(p_ambient(displayUnit="mmHg")= + 101325.0144354, T_ambient=310.15) + annotation (Placement(transformation(extent={{-10,-96},{10,-76}}))); + Obsolete.Components.Substance water_plasma1(mass_start=0.18, substanceData=Chemical.Interfaces.Incompressible.SubstanceData(MolarWeight=1/0.627)) + annotation (Placement(transformation(extent={{-76,-66},{-56,-46}}))); + equation + + connect(CO2_g_n2.port_a, CO2_dissolutionP.gas_port) annotation (Line( + points={{-38,88},{-26,88},{-26,72},{-68,72},{-68,64}}, + color={158,66,200}, + thickness=1)); + connect(CO2_g_n2.port_a, CO2_dissolutionE.gas_port) annotation (Line( + points={{-38,88},{-26,88},{-26,72},{46,72},{46,64}}, + color={158,66,200}, + thickness=1)); + connect(CO2_dissolutionP.liquid_port, CO2_unbound_plasma.port_a) + annotation (Line( + points={{-68,44},{-68,-14},{-70,-14}}, + color={158,66,200}, + thickness=1)); + connect(CO2_dissolutionE.liquid_port, CO2_unbound_erythrocyte.port_a) + annotation (Line( + points={{46,44},{46,-22},{38,-22}}, + color={158,66,200}, + thickness=1)); + connect(O2_g_n1.port_a, O2_dissolutionP.gas_port) annotation (Line( + points={{42,86},{66,86},{66,70},{-24,70},{-24,64}}, + color={158,66,200}, + thickness=1)); + connect(O2_dissolutionP.liquid_port, O2_unbound_plasma.port_a) annotation ( + Line( + points={{-24,44},{-24,-16},{-30,-16}}, + color={158,66,200}, + thickness=1)); + connect(CO2_unbound_plasma.solution, blood_plasma.solution) annotation ( + Line( + points={{-86,-24},{-86,-75.1},{-26.4,-75.1}}, + color={127,127,0})); + connect(O2_unbound_plasma.solution, blood_plasma.solution) annotation (Line( + points={{-46,-26},{-46,-75.1},{-26.4,-75.1}}, + color={127,127,0})); + connect(CO2_unbound_erythrocyte.solution, red_cells.solution) annotation ( + Line( + points={{22,-32},{22,-77.08},{83.2,-77.08}}, + color={127,127,0})); + connect(O2_g_n1.port_a, O2_dissolutionE_NIST.gas_port) annotation (Line( + points={{42,86},{66,86},{66,70},{88,70},{88,64}}, + color={158,66,200}, + thickness=1)); + connect(O2_dissolutionE_NIST.liquid_port, O2_unbound_erythrocyte_NIST.port_a) + annotation (Line( + points={{88,44},{88,-22},{78,-22}}, + color={158,66,200}, + thickness=1)); + connect(O2_unbound_erythrocyte_NIST.solution, red_cells.solution) + annotation (Line( + points={{62,-32},{62,-77.08},{83.2,-77.08}}, + color={127,127,0})); + connect(water_plasma.solution, blood_plasma.solution) annotation (Line(points= + {{-36,-66},{-36,-75.1},{-26.4,-75.1}}, color={127,127,0})); + connect(water.solution, red_cells.solution) annotation (Line(points={{72,-68}, + {72,-77.08},{83.2,-77.08}}, color={127,127,0})); + connect(water_plasma1.solution, blood_plasma.solution) annotation (Line( + points={{-72,-66},{-72,-76},{-26.4,-75.1}}, color={127,127,0})); + annotation ( + experiment(StopTime=1e-005), + Documentation(info=" +

Demonstration of different blood gases solubility in erythrocytes and in plasma. The difference is governed by various amount of other substances in the solution.

+

Please note, that the total content of CO2 and O2 in blood plasma and erythrocytes must be determined by including bicarbonate and hemoglobin connected amounts.

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end GasSolubility; + + model GasSolubility_blood "Dissolution of gases in liquids" + extends Modelica.Icons.Example; + + Chemical.Solution blood_plasma annotation (Placement(transformation(extent={{-100,-76},{-8,14}}))); + //(amountOfSolution_start=52.3) + //(amountOfSolution_start=39.7) + Chemical.Obsolete.Components.GasSolubility CO2_dissolutionP annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + // kH_T0(displayUnit="(mol/kg H2O)/bar at 25degC,101325Pa")= 0.00062064026806947, + Chemical.Obsolete.Components.Substance CO2_unbound_plasma( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) "Free dissolved CO2 in blood plasma" annotation (Placement(transformation(extent={{-90,-24},{-70,-4}}))); + Chemical.Obsolete.Components.GasSolubility O2_dissolutionP annotation (Placement(transformation(extent={{-34,44},{-14,64}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance O2_g_n1( + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure=12665.626804425, + TotalPressure=system.p_ambient) annotation (Placement(transformation(extent={{22,76},{42,96}}))); + Chemical.Obsolete.Components.Substance O2_unbound_plasma( + amountOfSubstance_start(displayUnit="mmol") = 0.0001, + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false) "Free dissolved O2 in blood plasma" annotation (Placement(transformation(extent={{-50,-26},{-30,-6}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_g_n2( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure=system.p_ambient, + PartialPressure(displayUnit="mmHg") = 5332.8954966) annotation (Placement(transformation(extent={{-58,78},{-38,98}}))); + + Obsolete.Components.Substance water(substanceData=Chemical.Substances.Water_liquid(), mass_start=0.82) + annotation (Placement(transformation(extent={{-40,-66},{-20,-46}}))); + inner Modelica.Fluid.System system(p_ambient(displayUnit="mmHg")= + 101325.0144354, T_ambient=310.15) + annotation (Placement(transformation(extent={{-10,-96},{10,-76}}))); + Obsolete.Components.Substance others(mass_start=0.18, substanceData=Chemical.Interfaces.Incompressible.SubstanceData(MolarWeight=1/0.627)) + annotation (Placement(transformation(extent={{-76,-66},{-56,-46}}))); + equation + + connect(CO2_g_n2.port_a, CO2_dissolutionP.gas_port) annotation (Line( + points={{-38,88},{-26,88},{-26,72},{-68,72},{-68,64}}, + color={158,66,200}, + thickness=1)); + connect(CO2_dissolutionP.liquid_port, CO2_unbound_plasma.port_a) + annotation (Line( + points={{-68,44},{-68,-14},{-70,-14}}, + color={158,66,200}, + thickness=1)); + connect(O2_g_n1.port_a, O2_dissolutionP.gas_port) annotation (Line( + points={{42,86},{66,86},{66,70},{-24,70},{-24,64}}, + color={158,66,200}, + thickness=1)); + connect(O2_dissolutionP.liquid_port, O2_unbound_plasma.port_a) annotation ( + Line( + points={{-24,44},{-24,-16},{-30,-16}}, + color={158,66,200}, + thickness=1)); + connect(CO2_unbound_plasma.solution, blood_plasma.solution) annotation ( + Line( + points={{-86,-24},{-86,-75.1},{-26.4,-75.1}}, + color={127,127,0})); + connect(O2_unbound_plasma.solution, blood_plasma.solution) annotation (Line( + points={{-46,-26},{-46,-75.1},{-26.4,-75.1}}, + color={127,127,0})); + connect(water.solution, blood_plasma.solution) annotation (Line(points={{-36, + -66},{-36,-75.1},{-26.4,-75.1}}, color={127,127,0})); + connect(others.solution, blood_plasma.solution) annotation (Line(points={{ + -72,-66},{-72,-76},{-26.4,-75.1}}, color={127,127,0})); + annotation ( + experiment(StopTime=1e-005), + Documentation(info=" +

Demonstration of different blood gases solubility in erythrocytes and in plasma. The difference is governed by various amount of other substances in the solution.

+

Please note, that the total content of CO2 and O2 in blood plasma and erythrocytes must be determined by including bicarbonate and hemoglobin connected amounts.

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end GasSolubility_blood; + + model EnzymeKinetics "Basic enzyme kinetics" + extends Modelica.Icons.Example; + + Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + + //The huge negative Gibbs energy of the product will make the second reaction almost irreversible (e.g. K=exp(50)) + Chemical.Obsolete.Components.Substance P( + substanceData(DfG=-Modelica.Constants.R*298.15*50), + use_mass_start=false, + amountOfSubstance_start=1e-8) annotation (Placement(transformation(extent={{92,-12},{72,8}}))); + Chemical.Obsolete.Components.Substance S(use_mass_start=false, amountOfSubstance_start=1) + annotation (Placement(transformation(extent={{-92,-14},{-72,6}}))); + + parameter Modelica.Units.SI.AmountOfSubstance tE=1e-6 + "Total amount of enzyme"; + parameter Real k_cat(unit="1/s", displayUnit="1/min")= 1 + "Forward rate of second reaction"; + constant Modelica.Units.SI.Concentration Km=0.1 + "Michaelis constant = substrate concentration at rate of half Vmax"; + + parameter Modelica.Units.SI.MolarFlowRate Vmax=1e-5*k_cat + "Maximal molar flow"; + + Chemical.Obsolete.Components.Substance ES( + substanceData(DfG=-Modelica.Constants.R*298.15*log(2/Km)), + use_mass_start=false, + amountOfSubstance_start=tE/2) annotation (Placement(transformation(extent={{-12,-10},{8,10}}))); + Chemical.Obsolete.Components.Substance E(use_mass_start=false, amountOfSubstance_start=tE/2) + annotation (Placement(transformation(extent={{-10,38},{10,58}}))); + Chemical.Obsolete.Components.Reaction chemicalReaction( + nS=2, + KC=Vmax/(2*Modelica.Constants.R*298.15*log(2)), + nP=1) annotation (Placement(transformation(extent={{-42,-10},{-22,10}}))); + + Chemical.Obsolete.Components.Reaction chemicalReaction1( + nP=2, + KC=Vmax/(2*Modelica.Constants.R*298.15*(50 - log(2))), + nS=1) annotation (Placement(transformation(extent={{24,-10},{44,10}}))); + + Obsolete.Components.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{42,-80},{62,-60}}))); + equation + //Michaelis-Menton: v=((E.q_out.conc + ES.q_out.conc)*k_cat)*S.concentration/(Km+S.concentration); + connect(S.port_a, chemicalReaction.substrates[1]) annotation (Line( + points={{-72,-4},{-56,-4},{-56,-1},{-42,-1}}, + color={158,66,200}, + thickness=1)); + connect(E.port_a, chemicalReaction.substrates[2]) annotation (Line( + points={{10,48},{-52,48},{-52,1},{-42,1}}, + color={158,66,200}, + thickness=1)); + connect(E.port_a, chemicalReaction1.products[2]) annotation (Line( + points={{10,48},{54,48},{54,1},{44,1}}, + color={158,66,200}, + thickness=1)); + connect(chemicalReaction1.products[1], P.port_a) annotation (Line( + points={{44,-1},{58,-1},{58,-2},{72,-2}}, + color={158,66,200}, + thickness=1)); + connect(E.solution, solution.solution) annotation (Line( + points={{-6,38},{-8,38},{-8,-98},{60,-98}}, + color={127,127,0})); + connect(ES.solution, solution.solution) + annotation (Line(points={{-8,-10},{-8,-98},{60,-98}}, color={127,127,0})); + + connect(S.solution, solution.solution) annotation (Line( + points={{-88,-14},{-88,-56},{-8,-56},{-8,-98},{60,-98}}, + color={127,127,0})); + connect(P.solution, solution.solution) annotation (Line( + points={{88,-12},{88,-98},{60,-98}}, + color={127,127,0})); + connect(liquidWater.solution, solution.solution) annotation (Line(points={{ + 46,-80},{46,-98},{60,-98}}, color={127,127,0})); + connect(chemicalReaction.products[1], ES.port_a) + annotation (Line(points={{-22,0},{8,0}}, color={158,66,200})); + connect(ES.port_a, chemicalReaction1.substrates[1]) + annotation (Line(points={{8,0},{24,0}}, color={158,66,200})); + annotation ( Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

Be carefull, the assumption for Michaelis-Menton are very strong:

+

The substrate must be in sufficiently high concentration and the product must be in very low concentration to reach almost all enzyme in enzyme-substrate complex all time. ([S] >> Km) && ([P] << K2)

+


To recalculate the enzyme kinetics from Michaelis-Menton parameters Km, tE a k_cat is selected the same half-rate of the reaction defined as:

+

E = ES = tE/2 .. the amount of free enzyme is the same as the amount of enzyme-substrate complexes

+

S = Km .. the amount of substrate is Km

+

r = Vmax/2 = tE*k_cat / 2 .. the rate of reaction is the half of maximal rate

+


Conversions of molar concentration to mole fraction (MM is molar mass of the solvent in solution -> 55.508 kg/mol for water):

+

x(Km) = Km/MM

+

x(tE) = tE/MM

+

xS = S/MM = Km/MM

+


The new kinetics of the system defined as:

+

uS° = DfG(S) = 0

+

uE° = DfG(E) = 0

+

uES° = DfG(ES) = DfG(S) + DfG(E) - R*T*ln(2/x(Km))

+

from dissociation coeficient of the frist reaction 2/x(Km) = xSE/(xS*xE) = exp((uE° + uS° - uES°)/(RT))

+

uP° = DfG(P)

+


r = Vmax/2

+

r = -kC1 * (uES° - uE° - uS° + R*T*ln(xES/(xE*xS) ) = -kC1 * (-R*T*ln(2/x(Km)) + R*T*ln(xS) ) = kC1 * R * T * ln(2)

+

because xES=xE this time

+

r = -kC2 * (uP° + uE° - uES° + R*T*ln(xP*xE/xES) ) = -kC2 * (DfG(P) - uES° + R*T*ln(xP) ) = kC2 * (-DfG(P) - R * T * ln(2))

+

kC1 = (Vmax/2) / (R * T * ln(2))

+

kC2 = (Vmax/2) / ( -DfG(P) - R * T * ln(2) )

+


For example in case of C=AmountOfSolution/(Tau*ActivationPotential) we can rewrite C to ActivationPotential (Be carefull: this energy is not the same as in Arrhenius equation or in Transition State Theory):

+

ActivationPotential1 = AmountOfSolution/(Tau*(Vmax/2)) * R * T * ln(2)

+

ActivationPotential2 = AmountOfSolution/(Tau*(Vmax/2)) * ( -DfG(P) - R * T * ln(2) )

+


where

+

AmountOfSolution = MM = 55.508 (for water)

+

Tau = 1 s (just to be physical unit correct)

+

DfG(P) = -R*T*50 is Gibbs energy of formation of product (setting negative enough makes second reaction almost irreversible)

+

The maximum of the new enzyme kinetics

+

The enzymatic rate must have a maximum near of Vmax.

+

The new maximum is a litle higher: Vmax * (1 + 1/( -uP°/(R*T*ln(2)) - 1) ), for example if -uP°/RT = 50, the new maximum is around 1.014*Vmax, where Vmax is the maximum of Michaelis Menten.

+

The proof:

+

We want to sutisfied the following inequality:

+

-kC2 * (uP° + uE° - uES° + R*T*ln(xP*xE/xES) ) ?=<? Vmax * (1 + 1/( -uP°/(R*T*ln(2)) - 1) )

+


(Vmax/2) * (uP° + uE° - uES° + R*T*ln(xP*xE/xES) ) / ( - uP° - R * T * ln(2) ) ?=<? Vmax*(1 + R*T*ln(2) / ( -uP° - R*T*ln(2)) )

+

(uP° + R*T*ln(2/x(Km)) + R*T*ln(xP*xE/xES) ) ?=<? 2*( - uP° - R * T * ln(2) ) + 2*R*T*ln(2)

+

R*T*ln(xP*xE/xES) ?=<? - uP° - R*T*ln(2/x(Km))

+

xP*xE/xES ?=<? exp((- uP° - R*T*ln(2/x(Km))/(R*T))

+

The equality is the equation of the equilibrium: xP*xE/xES = exp((- uP° - uE° + uES° )/(R*T)) = exp((- uP° - R*T*ln(2/x(Km))/(R*T))

+

If the equilibrium of the reaction is reached only by forward rate then xP*xE/xES must be less than the dissociation constant.

+"), + experiment(StopTime=199000, __Dymola_Algorithm="Dassl")); + end EnzymeKinetics; + + model ElectrochemicalCell + "The electrochemical cell: Pt(s) | H2(g) | H+(aq), Cl-(aq) | AgCl(s) | Ag(s)" + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-88,-44},{-46,72}}))); + Chemical.Obsolete.Components.Substance Ag( + substanceData=Chemical.Substances.Silver_solid(), + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-72,-30},{-52,-10}}))); + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{62,-50},{96,50}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-30,-60},{38,6}}))); + + Chemical.Obsolete.Components.Substance Cl( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=12.39) annotation (Placement(transformation(extent={{0,-26},{-20,-6}}))); + Chemical.Obsolete.Components.Substance AgCl( + substanceData=Chemical.Substances.SilverChloride_solid(), + use_mass_start=false, + amountOfSubstance_start=1e-8) annotation (Placement(transformation(extent={{-76,4},{-56,24}}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance H2( + substanceData=Chemical.Substances.Hydrogen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=12.39) annotation (Placement(transformation(extent={{8,-26},{28,-6}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,64},{14,84}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + nP=2, + p={2,2}, + nS=1) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={52,6}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1(nS=2, nP=2) + annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-40,0}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{84,-84},{104,-64}}))); + Obsolete.Components.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-6,-54},{14,-34}}))); + equation + connect(Ag.port_a, electrodeReaction1.substrates[1]) annotation (Line( + points={{-52,-20},{-42,-20},{-42,-10},{-41,-10}}, + color={158,66,200}, + thickness=1)); + connect(Cl.port_a, electrodeReaction1.substrates[2]) annotation (Line( + points={{-20,-16},{-39,-16},{-39,-10}}, + color={158,66,200}, + thickness=1)); + connect(AgCl.port_a, electrodeReaction1.products[1]) annotation (Line( + points={{-56,14},{-41,14},{-41,10}}, + color={158,66,200}, + thickness=1)); + connect(H.port_a, electrodeReaction.products[1]) annotation (Line( + points={{28,-16},{53,-16},{53,-4}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction.products[2], electrone1.port_a) annotation (Line( + points={{51,-4},{51,-16},{68,-16}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction1.products[2], electrone.port_a) annotation (Line( + points={{-39,10},{-39,42},{-58,42}}, + color={158,66,200}, + thickness=1)); + connect(Cl.solution, solution1.solution) annotation (Line( + points={{-4,-26},{-4,-30},{24.4,-30},{24.4,-59.34}}, + color={127,127,0})); + connect(H.solution, solution1.solution) annotation (Line(points={{12,-26},{ + 12,-30},{24.4,-30},{24.4,-59.34}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-74,32},{-74,-34},{-68,-34},{-68,-42.84},{-54.4,-42.84}}, + color={127,127,0})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{84,-26},{84,-49},{89.2,-49}}, + color={127,127,0})); + connect(AgCl.solution, cathode.solution) annotation (Line( + points={{-72,4},{-74,4},{-74,-34},{-68,-34},{-68,-42.84},{-54.4,-42.84}}, + color={127,127,0})); + connect(Ag.solution, cathode.solution) annotation (Line( + points={{-68,-30},{-68,-42.84},{-54.4,-42.84}}, + color={158,66,200})); + connect(voltageSensor.p, electrone.pin) annotation (Line( + points={{-6,74},{-96,74},{-96,42},{-78,42}}, + color={0,0,255})); + connect(voltageSensor.n, electrone1.pin) annotation (Line( + points={{14,74},{92,74},{92,-16},{88,-16}}, + color={0,0,255})); + connect(electrone1.pin, ground.p) annotation (Line( + points={{88,-16},{92,-16},{92,-64},{94,-64}}, + color={0,0,255})); + connect(liquidWater.solution, solution1.solution) annotation (Line(points={ + {-2,-54},{-2,-59.34},{24.4,-59.34}}, color={127,127,0})); + connect(H2.port_a, electrodeReaction.substrates[1]) + annotation (Line(points={{44,42},{52,42},{52,16}}, color={158,66,200})); + annotation ( + experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ElectrochemicalCell; + + model LeadAcidBattery + "The electrochemical cell: PbSO4(s) | Pb(s) | HSO4-(aq) , H+(aq) | PbO2(s) | PbSO4(s) + 2 H2O" + extends Modelica.Icons.Example; + + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{24,-76},{58,32}}))); + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-80,-78},{-46,30}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-26,-80},{2,20}}))); + + Chemical.Obsolete.Components.Substance Pb( + substanceData=Chemical.Substances.Lead_solid(), + use_mass_start=false, + amountOfSubstance_start=50) annotation (Placement(transformation(extent={{50,-66},{30,-46}}))); + Chemical.Obsolete.Components.Substance HSO4( + substanceData=Chemical.Substances.HydrogenSulfate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-70},{-22,-50}}))); + Chemical.Obsolete.Components.Substance PbSO4_( + amountOfSubstance_start(displayUnit="mol") = 0.001, + substanceData=Chemical.Substances.LeadSulfate_solid(), + use_mass_start=false) annotation (Placement(transformation(extent={{52,-30},{32,-10}}))); + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1) annotation (Placement(transformation(extent={{-2,-42},{-22,-22}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-32,72},{-12,92}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + nP=2, + nS=4, + s={1,1,3,2}, + p={1,2}) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-36,-14}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + nS=2, + nP=3, + p={1,1,2}) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=90, + origin={14,-16}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{50,2},{30,22}}))); + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-72,-38},{-52,-18}}))); + Chemical.Obsolete.Components.Substance PbO2( + substanceData=Chemical.Substances.LeadDioxide_solid(), + use_mass_start=false, + amountOfSubstance_start=50) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-60,-58}))); + Obsolete.Components.Substance H2O(mass_start(displayUnit="g") = 0.114, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-2,-8},{-22,12}}))); + Chemical.Obsolete.Components.Substance PbSO4( + amountOfSubstance_start=0.001, + substanceData=Chemical.Substances.LeadSulfate_solid(), + use_mass_start=false) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-60,6}))); + + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{16,30},{36,50}}))); + Modelica.Electrical.Analog.Basic.Resistor resistor(R=1) + annotation (Placement(transformation(extent={{-14,40},{6,60}}))); + Modelica.Electrical.Analog.Sensors.CurrentSensor currentSensor + annotation (Placement(transformation(extent={{-56,40},{-36,60}}))); + + Real density, molality, totalmolality, voltage; + inner Modelica.Fluid.System system(T_ambient=299.15) + annotation (Placement(transformation(extent={{62,64},{82,84}}))); + equation + density = solution1.solution.m/solution1.solution.V; + totalmolality = solution1.solution.n/((H2O.x*solution1.solution.n)*H2O.substanceData.MolarWeight); + molality = HSO4.x*solution1.solution.n/((H2O.x*solution1.solution.n)*H2O.substanceData.MolarWeight); + voltage = voltageSensor.v; + + connect(Pb.port_a, electrodeReaction1.substrates[1]) annotation (Line( + points={{30,-56},{13.5,-56},{13.5,-26},{15,-26}}, + color={158,66,200}, + thickness=0.5)); + connect(HSO4.port_a, electrodeReaction1.substrates[2]) annotation (Line( + points={{-22,-60},{13,-60},{13,-26}}, + color={158,66,200}, + thickness=0.5)); + connect(PbSO4_.port_a, electrodeReaction1.products[1]) annotation (Line( + points={{32,-20},{26,-20},{26,-2},{16,-2},{16,-6},{15.3333,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(HSO4.solution, solution1.solution) annotation (Line( + points={{-6,-70},{-6,-70},{-6,-78},{-3.6,-78},{-3.6,-79}}, + color={127,127,0})); + connect(H.solution, solution1.solution) annotation (Line(points={{-6,-42}, + {-6,-78},{-3.6,-78},{-3.6,-79}}, + color={127,127,0})); + connect(H2O.solution, solution1.solution) annotation (Line( + points={{-6,-8},{-6,-79},{-3.6,-79}}, + color={127,127,0})); + connect(electrodeReaction.products[1], PbSO4.port_a) annotation (Line( + points={{-37,-4},{-37,6},{-50,6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrodeReaction.products[2], H2O.port_a) annotation (Line( + points={{-35,-4},{-35,2},{-22,2}}, + color={158,66,200}, + thickness=0.5)); + connect(PbO2.port_a, electrodeReaction.substrates[1]) annotation (Line( + points={{-50,-58},{-36,-58},{-36,-24},{-37.5,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(HSO4.port_a, electrodeReaction.substrates[2]) annotation (Line( + points={{-22,-60},{-34,-60},{-34,-24},{-36.5,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(H.port_a, electrodeReaction.substrates[3]) annotation (Line( + points={{-22,-32},{-32,-32},{-32,-24},{-35.5,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone1.port_a, electrodeReaction.substrates[4]) annotation (Line( + points={{-52,-28},{-38,-28},{-38,-24},{-34.5,-24}}, + color={158,66,200}, + thickness=0.5)); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line( + points={{-22,-32},{2,-32},{2,2},{12,2},{12,-6},{14,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation (Line( + points={{30,12},{14,12},{14,-6},{12.6667,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(Pb.solution, anode.solution) annotation (Line( + points={{46,-66},{46,-74.92},{51.2,-74.92}}, + color={127,127,0})); + connect(PbSO4_.solution, anode.solution) annotation (Line( + points={{48,-30},{48,-74.92},{51.2,-74.92}}, + color={127,127,0})); + connect(PbO2.solution, cathode.solution) annotation (Line( + points={{-66,-68},{-66,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, + color={127,127,0})); + connect(electrone1.pin, voltageSensor.p) annotation (Line( + points={{-72,-28},{-82,-28},{-82,50},{-64,50},{-64,82},{-32,82}}, + color={0,0,255})); + connect(electrone.pin, voltageSensor.n) annotation (Line( + points={{50,12},{50,50},{26,50},{26,82},{-12,82},{-12,82}}, + color={0,0,255})); + connect(electrone.solution, anode.solution) annotation (Line( + points={{46,2},{46,-74.92},{51.2,-74.92}}, + color={127,127,0})); + connect(electrone.pin, ground.p) annotation (Line( + points={{50,12},{50,50},{26,50}}, + color={0,0,255})); + connect(electrone1.pin, currentSensor.p) annotation (Line( + points={{-72,-28},{-82,-28},{-82,50},{-56,50}}, + color={0,0,255})); + connect(currentSensor.n, resistor.p) annotation (Line( + points={{-36,50},{-14,50}}, + color={0,0,255})); + connect(resistor.n, electrone.pin) annotation (Line( + points={{6,50},{50,50},{50,12}}, + color={0,0,255})); + connect(PbSO4.solution, cathode.solution) annotation (Line( + points={{-66,-4},{-66,-70},{-60,-70},{-60,-76.92},{-52.8,-76.92}}, + color={127,127,0})); + connect(electrone1.solution, cathode.solution) annotation (Line( + points={{-68,-38},{-66,-38},{-66,-70},{-60,-70},{-60,-76.92},{-52.8, + -76.92}}, + color={127,127,0})); + + annotation ( + experiment(StopTime=47800, __Dymola_Algorithm="Dassl"), + Documentation(revisions= + " +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

The lead-acid electrochemical cells are characterized by two chemical reactions:

+ + + +
PbO2 + HSO4- + 3 H+ +2 e- ↔ PbSO4 + 2 H2O(1)
Pb + HSO4- ↔ PbSO4 + H+ + 2 e-(2)
+

The building of one cell of a lead-acid battery starts with the definition of three solutions: two for the lead elec-trodes and one for the liquid-acid solution (Figure 1A). This can be done by dragging and dropping the library class ‘Components.Solution’ into the diagram. We called the first instance “cathode”, the second “solution” and the last “anode”. We set the parameter ‘Electri-calGround’ as “false” for all of these solutions in order to attain the possibility of non-zero voltages. Now we can specify the chemical substances inside the chemical solutions. We drag and drop the library class ‘Compo-nents.Substance’ into the “solution” as chemical sub-stances (Figure 1B). H2O(liquid), H+(aqueous) and HSO4-(aqueous) representing the liquid aqueous solu-tion of sulfuric acid. PbSO4(solid) and PbO2(solid) are placed in the “cathode”, representing the elements of the positive electrode. The substances Pb(solid) and aP-bSO4(solid) are placed into the “anode”, representing the elements of the negative electrode. All of these sub-stances must be given unique names (e.g., “PbSO4” for the cathode and “aPbSO4” for the anode), because the Modelica language does not support two instances with the same name in a single class.

+

+

Figure 1) The building of one electro-chemical cell of a lead-acid battery in four steps: A) adding chemical solutions, B) adding chemical substances, C) adding electron transfers and D) adding chemical reactions.

+

As mentioned above, the appropriate substance data for all these substances must be selected as predefined parametric records, e.g., ‘Exam-ples.Substances.Water_liquid’, ‘.Lead_solid’, ‘.Lead_dioxide_solid’, ‘.Lead_sulfate_solid’, and so on. The last, very special substance to be included is an electron. This class is called ‘Compo-nents.ElectronTransfer’ and it must be added in order for each electrode to transfer electron from the chemical reaction to the electric circuit (Figure 1C). Each of these substances must be connected to the appropriate solu-tion using a solution port situated in the bottom of the component’s icons to indicate that they are all mixed in the solution. By having all these substances, it is possi-ble to implement the chemical reactions. Dragging and dropping the library class ‘Components.Reaction’ for both chemical reactions, and setting their parameters as an appropriate number of reactants, products and stoi-chiometry, allows the connection of each substance with the reaction, as expressed in reaction (1) and reaction (2). This setting can be done using the parameter dialog of the cathode chemical reaction (1) as there are four types of substrates (nS=4) with stoichiometric coeffi-cients: one for the first and second reactant, three for the third reactant and two for the fourth reactant (s={1,1,3,2}). There are also two types of products (nP=2) with stoichiometry: one for PbSO4 and two for water (p={1,2}), following the chemical scheme of the first chemical reaction above. After setting the number of reactants and products, it is possible to connect the substances with reactions. Each instance of reaction has an array of connectors for substrates and an array of con-nectors for products; the user must be very careful to connect each element of these arrays in the same order as defined by stoichiometric coefficients. This means that, for example, the water must be connected in index 2 to products of the first chemical reaction, because we had already selected the order of products by setting the array of stoichiometric coefficients in reaction (1). The chemical reaction (2) must be set analogically as nS=2, nP=3, p={1,1,2} with connections of substance ports of Pb to substrate[1], HSO4- to substrate[2], PbSO4 to prod-uct[1], H+ to product[2] and e- to product[3], as repre-sented in Figure 1D.

+

The electrochemical cell has already been imple-mented at this stage. However, the simulation requires the initial state of substances, which for the fully charged battery means that almost all elements of the cathode are PbO2 and almost all elements of the anode are Pb. In this state, the sulfuric acid can be concen-trated, which increases the effectiveness of the electro-chemical cell. To set this state, it is possible to just dou-ble-click on PbO2 and Pb and set the amount, e.g., 1mol. To set the pure concentrated sulfuric acid we can also set the amount of SO4- and H+ as 1mol. This fully charged ideal state is ready to simulate when it is con-nected to the electric ground via one of the electric ports of the one electron transfer component.

+

These batteries can be connected to any electrical cir-cuit that is slowly discharging. For example, if we only connect the simple electric resistance of 1 Ohm as ex-pressed in Figure 1D, then the simulation of the dis-charging process over 13 hours and 45 minutes gives the results of electric current and electric potential, as can be seen in Figure 2. The exchange of the resistor with a voltage source can simulate the charging process for a discharged cell.

+

+

Figure 2) Discharging simulation of the lead-acid battery cell from Figure 2D, with the initial amount of substances as described in the text.

+")); + end LeadAcidBattery; + + package AcidBase + + model WaterSelfIonization "H2O <-> OH- + H+ " + import Chemical; + extends Modelica.Icons.Example; + + Chemical.Solution solution annotation (Placement(transformation(extent={{-72,2},{76,96}}))); + Chemical.Solution solution1 annotation (Placement(transformation(extent={{-76,-98},{72,-4}}))); + Chemical.Obsolete.Components.Substance H3O( + substanceData=Chemical.Substances.Hydronium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={30,70}))); + Chemical.Obsolete.Components.Substance OH( + substanceData=Chemical.Substances.Hydroxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={30,26}))); + Chemical.Obsolete.Components.Substance H2O(mass_start=1, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-30,46}))); + Chemical.Obsolete.Components.Reaction waterDissociation( + KC=1e-3, + nS=1, + nP=2, + s={2}) annotation (Placement(transformation(extent={{-12,36},{8,56}}))); + Real pH, pH3O; + Chemical.Obsolete.Components.Substance H_( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={28,-30}))); + Chemical.Obsolete.Components.Substance OH_( + substanceData=Chemical.Substances.Hydroxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={28,-76}))); + Chemical.Obsolete.Components.Substance H2O_(mass_start=1, substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-32,-56}))); + Chemical.Obsolete.Components.Reaction waterDissociation_( + KC=1e-3, + nS=1, + nP=2) annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); + + inner Modelica.Fluid.System system(p_ambient=100000, T_ambient=298.15) + annotation (Placement(transformation(extent={{-90,50},{-70,70}}))); + equation + pH3O = -log10( H3O.a); + + pH = -log10( H_.a); + + connect(OH.port_a, waterDissociation.products[1]) annotation (Line( + points={{20,26},{16,26},{16,45},{8,45}}, + color={158,66,200}, + thickness=1)); + connect(waterDissociation.products[2], H3O.port_a) annotation (Line( + points={{8,47},{16,47},{16,70},{20,70}}, + color={158,66,200}, + thickness=1)); + connect(H2O.port_a, waterDissociation.substrates[1]) annotation (Line( + points={{-20,46},{-12,46}}, + color={158,66,200}, + thickness=1)); + connect(OH_.port_a,waterDissociation_. products[1]) annotation (Line( + points={{18,-76},{14,-76},{14,-57},{6,-57}}, + color={158,66,200}, + thickness=1)); + connect(waterDissociation_.products[2], H_.port_a) annotation (Line( + points={{6,-55},{14,-55},{14,-30},{18,-30}}, + color={158,66,200}, + thickness=1)); + connect(H2O_.port_a,waterDissociation_. substrates[1]) annotation (Line( + points={{-22,-56},{-14,-56}}, + color={158,66,200}, + thickness=1)); + connect(H2O.solution, solution.solution) annotation (Line( + points={{-36,36},{46.4,36},{46.4,2.94}}, + color={127,127,0})); + connect(OH.solution, solution.solution) annotation (Line( + points={{36,16},{36,2.94},{46.4,2.94}}, + color={127,127,0})); + connect(H3O.solution, solution.solution) annotation (Line( + points={{36,60},{36,2.94},{46.4,2.94}}, + color={127,127,0})); + connect(H2O_.solution, solution1.solution) annotation (Line( + points={{-38,-66},{42.4,-66},{42.4,-97.06}}, + color={127,127,0})); + connect(OH_.solution, solution1.solution) annotation (Line( + points={{34,-86},{34,-97.06},{42.4,-97.06}}, + color={127,127,0})); + connect(H_.solution, solution1.solution) annotation (Line( + points={{34,-40},{34,-97.06},{42.4,-97.06}}, + color={127,127,0})); + annotation ( Documentation(info=" +

Self-ionization of water.

+

Ions difference (SID) in water causes the acidity/basicity, where pH = -log10(aH+). An activity of hydrogen ions aH+ is approximated with concentration (mol/l) of the oxonium cations H3O+.

+
plotExpression(apply(-log10(WaterSelfIonization.H3O.solute)), false, "pH", 1);
+


The titration slope der(pH)/der(SID)=1.48e+6 1/(mol/L) at pH=7.4.

+", revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment(StopTime=1)); + end WaterSelfIonization; + + model CarbonDioxideInWater "CO2 as alone acid-base buffer" + import Chemical; + extends Modelica.Icons.Example; + parameter Real KC = 1e-3; + + Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,46}}))); + Chemical.Obsolete.Components.Substance HCO3( + amountOfSubstance_start(displayUnit="mmol") = 1e-08, + substanceData=Chemical.Substances.Bicarbonate_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-16,-4},{4,16}}))); + Chemical.Obsolete.Components.Reaction HendersonHasselbalch( + KC=1e-4*KC, + nP=2, + nS=2, + useKineticsInput=false) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-48,-6},{-28,14}}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_gas( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + PartialPressure(displayUnit="mmHg") = 5332.8954966, + TotalPressure(displayUnit="mmHg") = 101325.0144354) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-60,86}))); + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={10,-30}))); + Chemical.Obsolete.Components.GasSolubility gasSolubility(KC=KC) annotation (Placement(transformation(extent={{-70,36},{-50,56}}))); + /*(C=2400, kH_T0( + displayUnit="(mmol/l)/kPa at 25degC") = 0.81805576878885)*/ + Chemical.Obsolete.Components.Substance CO2_liquid( + amountOfSubstance_start(displayUnit="mmol") = 0.001, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-6},{-62,14}}))); + Real pH; + + Chemical.Obsolete.Components.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-76,-50},{-56,-30}}))); + inner Modelica.Fluid.System system(T_ambient=310.15) + annotation (Placement(transformation(extent={{48,64},{68,84}}))); + Chemical.Obsolete.Components.Substance OH( + substanceData=Chemical.Substances.Hydroxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={12,-72}))); + Chemical.Obsolete.Components.Reaction waterDissociation( + KC=KC, + nP=2, + nS=1, + useKineticsInput=false) "water dissociation" annotation (Placement(transformation(extent={{-44,-68},{-24,-48}}))); + equation + pH = -log10( H.a); + + connect(CO2_gas.port_a, gasSolubility.gas_port) annotation (Line( + points={{-60,76},{-60,56}}, + color={158,66,200}, + thickness=1)); + connect(gasSolubility.liquid_port, CO2_liquid.port_a) annotation (Line( + points={{-60,36},{-60,4},{-62,4}}, + color={158,66,200}, + thickness=1)); + connect(HendersonHasselbalch.products[1], H.port_a) annotation (Line( + points={{-28,3},{-22,3},{-22,-30},{20,-30}}, + color={158,66,200}, + thickness=1)); + connect(HendersonHasselbalch.products[2], HCO3.port_a) annotation (Line( + points={{-28,5},{-12,5},{-12,6},{4,6}}, + color={158,66,200}, + thickness=1)); + connect(CO2_liquid.port_a, HendersonHasselbalch.substrates[2]) annotation ( + Line( + points={{-62,4},{-62,5},{-48,5}}, + color={158,66,200}, + thickness=1)); + connect(CO2_liquid.solution, solution.solution) annotation (Line( + points={{-78,-6},{-78,-98.54},{60,-98.54}}, + color={127,127,0})); + connect(HCO3.solution, solution.solution) annotation (Line(points={{-12,-4}, + {-12,-98.54},{60,-98.54}},color={127,127,0})); + connect(liquidWater.solution, solution.solution) annotation (Line(points={ + {-72,-50},{-72,-98.54},{60,-98.54}}, color={127,127,0})); + connect(liquidWater.port_a, HendersonHasselbalch.substrates[1]) + annotation (Line(points={{-56,-40},{-54,-40},{-54,3},{-48,3}}, color={158, + 66,200})); + connect(liquidWater.port_a, waterDissociation.substrates[1]) + annotation (Line(points={{-56,-40},{-50,-40},{-50,-58},{-44,-58}}, + color={158,66,200})); + connect(waterDissociation.products[1], H.port_a) annotation (Line( + points={{-24,-59},{-6,-59},{-6,-30},{20,-30}}, color={158,66, + 200})); + connect(waterDissociation.products[2], OH.port_a) annotation (Line( + points={{-24,-57},{-8,-57},{-8,-72},{22,-72}}, color={158,66, + 200})); + connect(H.solution, solution.solution) annotation (Line(points={{4, + -40},{-12,-40},{-12,-98.54},{60,-98.54}}, color={127,127,0})); + connect(OH.solution, solution.solution) annotation (Line(points={{6, + -82},{6,-98.54},{60,-98.54}}, color={127,127,0})); + annotation ( Documentation(info=" +

CO2 solution in water without any other acid-base buffers.

+
plotExpression(apply(-log10(CarbonDioxideInWater.H3O.solute)), false, "pH", 1);
+


Please note, that OH- (and CO3^-2) can be neglected from electroneutrality calculation, because of very small concentrations (in physiological pH) anyway.

+

And if SID>0 then also H3O+ can be also neglected from electroneutrality, because only bicarbonate anions HCO3- (or CO3^-2) are needed there to balance the electroneutrality.

+


The partial pressure of CO2 in gas are input parameter. Outputs are an amount of free dissolved CO2 in liquid and an amount of HCO3-.

+


The titration slope der(pH)/der(SID)=17.5 1/(mol/L) at pH=7.4 and pCO2=40 mmHg.

+


Molar heat of formation (aqueous):

+

CO2: -413.5 kJ/mol (gas: -393.5 kJ/mol )

+

H2O: -285.8 kJ/mol

+

HCO3-: -692.0 kJ/mol

+

CO3^-2: -677.1 kJ/mol

+


Enthalphy of reaction H2O + CO2 <-> HCO3- + H+ : 7.3 kJ/mol

+

Enthalphy of reaction HCO3- <-> CO3^-2 + H+ : 14.9 kJ/mol

+", revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment(StopTime=0.02)); + end CarbonDioxideInWater; + + model Phosphate + import Chemical; + extends Modelica.Icons.Example; + parameter Real KC = 1e-3; + Chemical.Solution solution annotation (Placement(transformation(extent={{-98,-100},{100,100}}))); + + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=10^(-7.4)) "hydrogen ions activity" annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={28,-14}))); + + Chemical.Obsolete.Components.Substance H3PO4( + substanceData=Chemical.Substances.PhosphoricAcid_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-08) annotation (Placement(transformation(extent={{-90,-58},{-70,-38}}))); + Chemical.Obsolete.Components.Substance H2PO4( + substanceData=Chemical.Substances.DihydrogenPhosphate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0005) annotation (Placement(transformation(extent={{-40,-58},{-20,-38}}))); + Chemical.Obsolete.Components.Substance HPO4( + substanceData=Chemical.Substances.HydrogenPhosphate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0006) annotation (Placement(transformation(extent={{16,-58},{36,-38}}))); + Chemical.Obsolete.Components.Substance PO4( + substanceData=Chemical.Substances.Phosphate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-08) annotation (Placement(transformation(extent={{92,-58},{72,-38}}))); + + Chemical.Obsolete.Components.Reaction chemicalReaction( + KC=KC, + nS=1, + nP=2) "10^(-1.915 + 3)" annotation (Placement(transformation(extent={{-66,-58},{-46,-38}}))); + Chemical.Obsolete.Components.Reaction chemicalReaction1( + KC=KC, + nS=1, + nP=2) "10^(-6.66 + 3)" annotation (Placement(transformation(extent={{-14,-58},{6,-38}}))); + Chemical.Obsolete.Components.Reaction chemicalReaction2( + KC=KC, + nS=1, + nP=2) "10^(-11.78 + 3)" annotation (Placement(transformation(extent={{44,-58},{64,-38}}))); + + Chemical.Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={86,14}))); + Real pH "acidity"; + Chemical.Obsolete.Components.Substance OH( + substanceData=Chemical.Substances.Hydroxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=10^(-14 + 7.4)) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={28,32}))); + Chemical.Obsolete.Components.Reaction reaction( + KC=KC, + nS=2, + nP=1) annotation (Placement(transformation(extent={{46,4},{66,24}}))); + equation + pH = -log10( H.a); + connect(H3PO4.port_a, chemicalReaction.substrates[1]) annotation (Line( + points={{-70,-48},{-66,-48}}, + color={107,45,134}, + thickness=1)); + connect(chemicalReaction.products[1], H2PO4.port_a) annotation (Line( + points={{-46,-49},{-42,-49},{-42,-48},{-20,-48}}, + color={107,45,134}, + thickness=1)); + connect(H2PO4.port_a, chemicalReaction1.substrates[1]) annotation (Line( + points={{-20,-48},{-14,-48}}, + color={107,45,134}, + thickness=1)); + connect(chemicalReaction1.products[1], HPO4.port_a) annotation (Line( + points={{6,-49},{16,-49},{16,-48},{36,-48}}, + color={107,45,134}, + thickness=1)); + connect(HPO4.port_a, chemicalReaction2.substrates[1]) annotation (Line( + points={{36,-48},{44,-48}}, + color={107,45,134}, + thickness=1)); + connect(chemicalReaction2.products[1], PO4.port_a) annotation (Line( + points={{64,-49},{74,-49},{74,-48},{72,-48}}, + color={107,45,134}, + thickness=1)); + connect(chemicalReaction.products[2], H.port_a) annotation (Line( + points={{-46,-47},{-44,-47},{-44,-32},{38,-32},{38,-14}}, + color={107,45,134}, + thickness=1)); + connect(chemicalReaction1.products[2], H.port_a) annotation (Line( + points={{6,-47},{14,-47},{14,-32},{38,-32},{38,-14}}, + color={107,45,134}, + thickness=1)); + connect(chemicalReaction2.products[2], H.port_a) annotation (Line( + points={{64,-47},{66,-47},{66,-32},{38,-32},{38,-14}}, + color={107,45,134}, + thickness=1)); + connect(H3PO4.solution, solution.solution) annotation (Line( + points={{-86,-58},{-46,-58},{-46,-98},{60.4,-98}})); + connect(H2PO4.solution, solution.solution) annotation (Line(points={{-36,-58}, + {-36,-88},{60.4,-88},{60.4,-98}})); + connect(HPO4.solution, solution.solution) annotation (Line(points={{20,-58}, + {22,-58},{22,-88},{60.4,-88},{60.4,-98}})); + connect(PO4.solution, solution.solution) annotation (Line(points={{88,-58}, + {88,-88},{60.4,-88},{60.4,-98}})); + connect(H.solution, solution.solution) annotation (Line(points={{22,-24}, + {22,-88},{60.4,-88},{60.4,-98}})); + connect(chemicalReaction.substrates[1], H3PO4.port_a) annotation (Line( + points={{-66,-48},{-70,-48}}, + color={158,66,200}, + thickness=1)); + connect(H2O.solution, solution.solution) annotation (Line( + points={{92,4},{92,-98},{60.4,-98}}, + color={158,66,200})); + connect(OH.solution, solution.solution) annotation (Line(points={{22,22}, + {22,-88},{60.4,-88},{60.4,-98}}, color={127,127,0})); + connect(OH.port_a, reaction.substrates[1]) annotation (Line(points={{38,32},{42,32},{42,13},{46,13}}, + color={158,66,200})); + connect(H.port_a, reaction.substrates[2]) annotation (Line(points={{38,-14},{42,-14},{42,15},{46,15}}, + color={158,66,200})); + connect(reaction.products[1], H2O.port_a) + annotation (Line(points={{66,14},{76,14}}, color={158,66,200})); + annotation ( Documentation(info=" +", revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment(StopTime=0.05)); + end Phosphate; + + model CarbonDioxideInBlood + import Chemical; + extends Modelica.Icons.Example; + + parameter Real KC=1e-3; + //e-6 "Slow down factor"; + Chemical.Solution blood_erythrocytes(ElectricGround=false, temperature_start=310.15) annotation (Placement(transformation(extent={{-100,-98},{100,-38}}))); + Chemical.Solution blood_plasma(temperature_start=310.15) annotation (Placement(transformation(extent={{-100,4},{100,56}}))); + + Chemical.Obsolete.Components.Substance HCO3( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.024) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={18,24}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_gas( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure(displayUnit="mmHg") = 101325.0144354, + PartialPressure(displayUnit="mmHg") = 5332.8954966, + usePartialPressureInput=true, + Temperature=310.15) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-84,84}))); + Chemical.Obsolete.Components.GasSolubility gasSolubility(KC=KC) annotation (Placement(transformation(extent={{-94,48},{-74,68}}))); + + Chemical.Obsolete.Components.Substance CO2( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00148) "Free dissolved CO2 in plasma" annotation (Placement(transformation(extent={{-88,28},{-68,48}}))); + Chemical.Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=51.6159/55.508) + annotation (Placement(transformation(extent={{-60,12},{-40,32}}))); + Chemical.Obsolete.Components.Substance HCO3_E( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.0116) annotation (Placement(transformation(extent={{28,-60},{8,-40}}))); + Chemical.Obsolete.Components.Reaction HendersonHasselbalch1( + nP=2, + nS=2, + KC=KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-26,-68},{-6,-48}}))); + Chemical.Obsolete.Components.Substance CO2_E( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0011) "Free dissolved CO2 in erythrocyte" annotation (Placement(transformation(extent={{-90,-82},{-70,-62}}))); + Chemical.Obsolete.Components.Substance H2O_E(substanceData=Chemical.Substances.Water_liquid(), mass_start=38.4008/55.508) + annotation (Placement(transformation(extent={{-60,-62},{-40,-42}}))); + Chemical.Obsolete.Components.Substance Cl_E( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0499) annotation (Placement(transformation(extent={{68,-60},{48,-40}}))); + Chemical.Obsolete.Components.Substance Cl( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.103) annotation (Placement(transformation(extent={{68,20},{48,40}}))); + + Real pH_e, pH_p; + + Chemical.Obsolete.Components.Membrane aquaporin(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-34,-16}))); + Chemical.Obsolete.Components.Membrane Band3_HCO3(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={4,-16}))); + Chemical.Obsolete.Components.Membrane Band3_Cl(useKineticsInput=false, KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={46,-16}))); + Chemical.Obsolete.Sources.Buffer H_E( + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.063, + a_start=10^(-7.2)) annotation (Placement(transformation(extent={{48,-84},{30,-66}}))); + Modelica.Blocks.Sources.ContinuousClock clock(offset=5000) + annotation (Placement(transformation(extent={{-54,62},{-34,82}}))); + Chemical.Obsolete.Components.Substance others_E( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + density=(1.045 - 0.695523)*1000/(1 - 0.697583), + References={"erythrocyte intracellular fluid density 1045kg/m3"}, + MolarWeight=(1.045 - 0.695523)/(38.7*(1 - 0.994648) - 0.0499 - 0.0116 - 0.00123)), + use_mass_start=false, + amountOfSubstance_start=0.1444) annotation (Placement(transformation(extent={{68,-88},{88,-68}}))); + Chemical.Obsolete.Components.Substance others_P( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + References={"to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, + density=(1.024 - 0.933373)*1000/(1 - 0.936137), + MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - 0.0017)), + use_mass_start=false, + amountOfSubstance_start=0.1487) annotation (Placement(transformation(extent={{70,14},{90,34}}))); + Chemical.Obsolete.Components.Diffusion diffusion + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-66,-16}))); + Chemical.Obsolete.Sources.Buffer H( + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.0077, + a_start=10^(-7.4)) "buffer value 7.7 mmol/L for plasma is from (O. Siggaard-Andersen 1995)" + annotation (Placement(transformation(extent={{38,38},{20,56}}))); + Chemical.Obsolete.Components.Reaction HendersonHasselbalch2( + nP=2, + nS=2, + KC=(1e-10)*KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-26,26},{-6,46}}))); + equation + pH_p = -log10(H.a); + pH_e = -log10(H_E.a); + connect(HendersonHasselbalch1.products[1], HCO3_E.port_a) annotation (Line( + points={{-6,-59},{2,-59},{2,-50},{8,-50}}, + color={107,45,134}, + thickness=0.5)); + connect(CO2_E.port_a, HendersonHasselbalch1.substrates[1]) annotation ( + Line( + points={{-70,-72},{-36,-72},{-36,-59},{-26,-59}}, + color={107,45,134}, + thickness=0.5)); + connect(H2O_E.port_a, HendersonHasselbalch1.substrates[2]) annotation (Line( + points={{-40,-52},{-34,-52},{-34,-57},{-26,-57}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2.solution, blood_plasma.solution) annotation (Line( + points={{-84,28},{-84,12},{60,12},{60,4.52}}, + color={127,127,0})); + connect(H2O.solution, blood_plasma.solution) + annotation (Line(points={{-56,12},{-56,12},{60,12},{60,10},{60,4},{60, + 4.52}}, color={127,127,0})); + connect(Cl.solution, blood_plasma.solution) annotation (Line( + points={{64,20},{64,12},{60,12},{60,4.52}}, + color={127,127,0})); + connect(CO2_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-86,-82},{-86,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(H2O_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-56,-62},{-56,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(Cl_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{64,-60},{64,-78},{60,-78},{60,-97.4}}, + color={127,127,0})); + connect(HCO3_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{24,-60},{24,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(gasSolubility.liquid_port, CO2.port_a) annotation (Line( + points={{-84,48},{-84,38},{-68,38}}, + color={158,66,200}, + thickness=0.5)); + connect(aquaporin.port_b, H2O_E.port_a) annotation (Line( + points={{-34,-26},{-34,-52},{-40,-52}}, + color={158,66,200}, + thickness=0.5)); + connect(aquaporin.port_a, H2O.port_a) annotation (Line( + points={{-34,-6},{-34,22},{-40,22}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_HCO3.port_a, HCO3.port_a) annotation (Line( + points={{4,-6},{4,24},{8,24}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_HCO3.port_b, HCO3_E.port_a) annotation (Line( + points={{4,-26},{4,-50},{8,-50}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_Cl.port_b, Cl_E.port_a) annotation (Line( + points={{46,-26},{46,-38},{46,-50},{48,-50}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_Cl.port_a, Cl.port_a) annotation (Line( + points={{46,-6},{46,12},{46,30},{48,30}}, + color={158,66,200}, + thickness=0.5)); + connect(gasSolubility.gas_port, CO2_gas.port_a) annotation (Line( + points={{-84,68},{-84,74}}, + color={158,66,200}, + thickness=0.5)); + connect(HCO3.solution, blood_plasma.solution) annotation (Line( + points={{24,14},{24,12},{60,12},{60,8},{60,4},{60,4.52}}, + color={127,127,0})); + connect(H_E.port_a, HendersonHasselbalch1.products[2]) annotation (Line( + points={{30,-75},{4,-75},{4,-57},{-6,-57}}, + color={158,66,200}, + thickness=0.5)); + connect(blood_erythrocytes.solution, others_E.solution) annotation (Line( + points={{60,-97.4},{60,-88},{72,-88}}, + color={127,127,0})); + connect(blood_plasma.solution, others_P.solution) annotation (Line( + points={{60,4.52},{60,4},{60,8},{60,12},{74,12},{74,14}}, + color={127,127,0})); + connect(clock.y, CO2_gas.partialPressure) annotation (Line( + points={{-33,72},{-24,72},{-24,98},{-84,98},{-84,94}}, + color={0,0,127})); + connect(H_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{44.4,-84},{44,-84},{44,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(CO2_E.port_a, diffusion.port_b) annotation (Line( + points={{-70,-72},{-66,-72},{-66,-26}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2.port_a, diffusion.port_a) annotation (Line( + points={{-68,38},{-66,38},{-66,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(blood_plasma.solution, H.solution) annotation (Line( + points={{60,4.52},{60,4.52},{60,12},{34,12},{34,38},{34.4,38}}, + color={127,127,0})); + connect(CO2.port_a, HendersonHasselbalch2.substrates[2]) annotation (Line( + points={{-68,38},{-48,38},{-48,37},{-26,37}}, + color={158,66,200}, + thickness=0.5)); + connect(H2O.port_a, HendersonHasselbalch2.substrates[1]) annotation (Line( + points={{-40,22},{-34,22},{-34,35},{-26,35}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch2.products[1], HCO3.port_a) annotation (Line( + points={{-6,35},{2,35},{2,24},{8,24}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch2.products[2], H.port_a) annotation (Line( + points={{-6,37},{2,37},{2,48},{20,48},{20,47}}, + color={158,66,200}, + thickness=0.5)); + annotation ( Documentation(info=" +

The mature red blood cell (erythrocyte) is the simplest cell in the human body. Its primary function is the transportation of blood gases, such as oxygen O2 (from the lungs to tissues) and carbon dioxide CO2 (from tissues to the lungs). The chemical processes behind the gases’ transportation are complex because the capacity of water to transport their freely dissolved forms is very low. To transport sufficient amounts of O2 and CO2, the gases must be chemically bound to hemoglobin such as described in (Mateják, et al., 2015) and/or transported as different substances, which can be present in water in much higher concentrations than their freely dissolved forms allow. Therefore, to transport a sufficient amount of CO2, it must be changed to HCO3- using the chemical reaction:

+ + + + +

CO2 + H2O <-> HCO3- + H+

(1)

+


This reaction takes place mainly inside the red blood cell, because only here it is presented with the enzyme carbonic anhydrase. Therefore, the increase of total carbon dioxide content of blood in tissues and its decrease in lungs are always connected with the chloride shift between blood plasma and the intracellular fluid of erythrocytes, as represented in followin Figure:

+

+

Figure: Chloride shift with carbon dioxide hydration with assumption of non-bicarbonate linear acid-base buffering properties of plasma and erythrocytes.

+


The blood plasma and intracellular fluid are divided by the cellular membrane composed of a special, very compact lipid double-layer. A lipophobic compound (not soluble in lipids) cannot cross the membrane without special proteins called membrane channels. Even water molecules must have membrane channels (called aquaporins) in order to cross the cellular membrane. In addition, the chloride shift (also known as the Hamburger shift) is exchanging an aqueous chloride Cl- for an aqueous bicarbonate HCO3- in both directions across the cellular membranes of red blood cells using the membrane channel “Band 3”. Each passive membrane channel only allows the equilibration of the electrochemical potentials of the specific permeable ions on both sides of membrane. The different electric potentials on each side of membrane allow their different concentrations to achieve equilibrium.

+

Conversely, the solution’s equilibrium of different ions’ compositions on both sides of the membrane creates the measurable electric membrane potential. This process is not so intuitive, because even though neither solution needs to have an electric charge, there can be a non-zero electric potential for permeable ions. This potential for permeable ions at equilibrium is called the Nernst membrane potential and, in the Chemical library, it is a direct mathematical result of the equality of the electrochemical potential of the ion in both solutions.

+

The intracellular solution must be set at the possible nonzero electric potential (ElectricalGround=false) because, as a result, the membrane potential of the erythrocytes is calculated as -12mV, which agrees with experimental data by Gedde and Huestis (Gedde and Huestis, 1997) in the electrolytes’ setting by Raftos et al. (Raftos, et al., 1990).

+

In this way, it is possible to model more complex processes of a membrane where chemical reactions of active membrane channels or membrane receptors can both be used. 

+


CO2 in blood with linear H+ non-bicarbonates buffering without binding to hemoglobin.

+

The buffer values 0.063 mmol/L commes from Siggaard-Andersen.

+", revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment( + StopTime=3), + Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, + {100,100}}), graphics)); + end CarbonDioxideInBlood; + + model AcidBaseBufferTest + extends Modelica.Icons.Example; + + Chemical.Obsolete.Sources.Buffer buffer( + substanceData(z=1.045), + a_start=10^(-7.2), + BufferValue=3) annotation (Placement(transformation(extent={{-50,4},{-30,24}}))); + Chemical.Solution simpleSolution annotation (Placement(transformation(extent={{-104,-100},{96,100}}))); + Chemical.Obsolete.Sources.ExternalMoleFraction externalMoleFraction(substanceData=Chemical.Substances.Proton_aqueous(), MoleFraction=10^(-7.1)) + annotation (Placement(transformation(extent={{0,-46},{20,-26}}))); + Obsolete.Components.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{40,-80},{60,-60}}))); + equation + connect(buffer.solution, simpleSolution.solution) annotation (Line( + points={{-46,4},{-26,4},{-26,-98},{56,-98}}, + color={127,127,0})); + connect(externalMoleFraction.port_a, buffer.port_a) annotation (Line( + points={{20,-36},{40,-36},{40,10},{-30,10},{-30,14}}, + color={158,66,200})); + connect(liquidWater.solution, simpleSolution.solution) + annotation (Line(points={{44,-80},{44,-98},{56,-98}}, color={127,127,0})); + annotation ( experiment(StopTime=0.05)); + end AcidBaseBufferTest; + + package Dev + model RedCellMembrane + // import Chemical; + extends Modelica.Icons.Example; + + parameter Real KC=1; + //e-6 "Slow down factor"; + Chemical.Solution blood_erythrocytes(ElectricGround=false) annotation (Placement(transformation(extent={{-180,-100},{180,-10}}))); + Chemical.Solution blood_plasma annotation (Placement(transformation(extent={{-180,12},{180,100}}))); + + Chemical.Obsolete.Components.Substance HCO3( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.024) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-18,30}))); + + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=51.8*0.994648/55.508) + annotation (Placement(transformation(extent={{-146,44},{-166,64}}))); + Chemical.Obsolete.Components.Substance HCO3_E( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.0116) annotation (Placement(transformation(extent={{-28,-38},{-8,-18}}))); + Obsolete.Components.Substance H2O_E(substanceData=Chemical.Substances.Water_liquid(), mass_start=38.7*0.994648/55.508) + annotation (Placement(transformation(extent={{-144,-38},{-164,-18}}))); + Chemical.Obsolete.Components.Substance Cl_E( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0499) annotation (Placement(transformation(extent={{-4,-38},{16,-18}}))); + Chemical.Obsolete.Components.Substance Cl( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.103) annotation (Placement(transformation(extent={{-4,20},{16,40}}))); + Chemical.Obsolete.Components.Substance albumin( + substanceData( + MolarWeight=66.463, + z=-17, + density=1080), + use_mass_start=false, + amountOfSubstance_start=0.0007) annotation (Placement(transformation(extent={{112,76},{92,96}}))); + Real pH_e,pH_p; + + Chemical.Obsolete.Components.Membrane Aquapirin(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-168,0}))); + Chemical.Obsolete.Components.Membrane Band3(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-6,0}))); + Chemical.Obsolete.Components.Membrane Band3_(useKineticsInput=false, KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={18,0}))); + Chemical.Obsolete.Components.Substance permeableUncharged(use_mass_start=false, amountOfSubstance_start=0.0118) + annotation (Placement(transformation(extent={{166,20},{146,40}}))); + Chemical.Obsolete.Components.Substance permeableUncharged_E( + substanceData(MolarWeight=0.1), + use_mass_start=false, + amountOfSubstance_start=0.00903) annotation (Placement(transformation(extent={{164,-38},{144,-18}}))); + Chemical.Obsolete.Components.Substance chargedImpermeable_E( + substanceData(MolarWeight=1), + use_mass_start=false, + amountOfSubstance_start=0.0165) annotation (Placement(transformation(extent={{144,-62},{164,-42}}))); + Chemical.Obsolete.Components.Membrane leak(useKineticsInput=false, KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={140,0}))); + Chemical.Obsolete.Components.Substance Lac_E( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00062) annotation (Placement(transformation(extent={{56,-38},{76,-18}}))); + Chemical.Obsolete.Components.Substance Lac( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00131) annotation (Placement(transformation(extent={{56,20},{76,40}}))); + Chemical.Obsolete.Components.Membrane MCT_(useKineticsInput=false, KC=KC) "Monocarboxylate transporters" + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={78,0}))); + Chemical.Obsolete.Components.Substance H_E( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=10^(-7.2)) "H+" annotation (Placement(transformation(extent={{30,-38},{50,-18}}))); + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=10^(-7.4)) "H+ in plasma" annotation (Placement(transformation(extent={{30,20},{50,40}}))); + Chemical.Obsolete.Components.Membrane MCT(useKineticsInput=false, KC=KC) "Monocarboxylate transporters" + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={52,0}))); + Chemical.Obsolete.Components.Substance CO2( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00167) "free dissolved unbound CO2" annotation (Placement(transformation(extent={{-60,20},{-40,40}}))); + Chemical.Obsolete.Components.Substance CO2_E( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00125) "free dissolved unbound CO2" annotation (Placement(transformation(extent={{-58,-38},{-38,-18}}))); + Chemical.Obsolete.Components.Membrane freeCO2(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-38,2}))); + Chemical.Obsolete.Components.Substance O2( + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.000167) "free dissolved undound oxygen" annotation (Placement(transformation(extent={{96,20},{116,40}}))); + Chemical.Obsolete.Components.Membrane freeO2(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={118,0}))); + Chemical.Obsolete.Components.Substance O2_E( + substanceData=Chemical.Substances.Oxygen_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.000125) "free dissolved undound O2" annotation (Placement(transformation(extent={{96,-38},{116,-18}}))); + Chemical.Obsolete.Components.Substance K( + substanceData=Chemical.Substances.Potassium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.004) annotation (Placement(transformation(extent={{-100,20},{-120,40}}))); + Chemical.Obsolete.Components.Substance Na( + substanceData=Chemical.Substances.Sodium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.138) annotation (Placement(transformation(extent={{-124,20},{-144,40}}))); + Chemical.Obsolete.Components.Substance Na_E( + substanceData=Chemical.Substances.Sodium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.007) annotation (Placement(transformation(extent={{-118,-38},{-138,-18}}))); + Chemical.Obsolete.Components.Substance K_E( + substanceData=Chemical.Substances.Potassium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.096) annotation (Placement(transformation(extent={{-112,-38},{-92,-18}}))); + Chemical.Obsolete.Components.Substance H2PO4_E( + substanceData=Chemical.Substances.DihydrogenPhosphate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.000175) annotation (Placement(transformation(extent={{-84,-38},{-64,-18}}))); + Chemical.Obsolete.Components.Substance ADP_E( + substanceData(z=-3), + use_mass_start=false, + amountOfSubstance_start=9.6e-05) annotation (Placement(transformation(extent={{-114,-62},{-94,-42}}))); + Chemical.Obsolete.Components.Substance ATP_E( + substanceData( + z=-4, + DfH=16700, + DfG=30500, + References={"http://www.wiley.com/college/pratt/0471393878/student/review/thermodynamics/7_relationship.html"}), + use_mass_start=false, + amountOfSubstance_start=0.00128) annotation (Placement(transformation(extent={{-146,-62},{-166,-42}}))); + + Chemical.Obsolete.Components.Substance HPO4_E( + substanceData=Chemical.Substances.HydrogenPhosphate_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.000495) annotation (Placement(transformation(extent={{-84,-62},{-64,-42}}))); + Chemical.Obsolete.Components.Substance globulins( + substanceData( + MolarWeight=34, + z=-2.43, + density=1080), + use_mass_start=false, + amountOfSubstance_start=0.00082) annotation (Placement(transformation(extent={{150,76},{130,96}}))); + Chemical.Obsolete.Components.Substance Ca( + substanceData=Chemical.Substances.Calcium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00175) "Ca2+" annotation (Placement(transformation(extent={{-78,20},{-98,40}}))); + Chemical.Obsolete.Components.Substance Mg( + substanceData=Chemical.Substances.Magnesium_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00108) "Mg2+" annotation (Placement(transformation(extent={{-112,-84},{-92,-64}}))); + Chemical.Obsolete.Components.Substance DPG( + substanceData( + MolarWeight=0.266, + z=-2.2, + density=1000), + use_mass_start=false, + amountOfSubstance_start=0.0051) annotation (Placement(transformation(extent={{128,-94},{108,-74}}))); + Chemical.Obsolete.Components.Substance GSH( + substanceData( + MolarWeight=0.2, + z=-1, + density=1000), + use_mass_start=false, + amountOfSubstance_start=0.00223) annotation (Placement(transformation(extent={{164,-94},{144,-74}}))); + Obsolete.Components.Reaction HendersonHasselbalch( + nP=2, + nS=2, + useKineticsInput=false) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-34,64},{-14,44}}))); + Sources.Buffer Hemoglobin( + substanceData(z=1.045), + a_start=10^(-7.2), + BufferValue=3) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={82,-76}))); + equation + pH_p = -log10(H.a); + pH_e = -log10(H_E.a); + connect(H2O.solution, blood_plasma.solution) + annotation (Line(points={{-150,44},{-150,44},{-150,26},{-150,26},{-150,20},{108, + 20},{108,12.88}}, color={127,127,0})); + connect(Cl.solution, blood_plasma.solution) annotation (Line( + points={{0,20},{0,16},{0,12.88},{108,12.88}}, + color={127,127,0})); + connect(H2O_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-148,-38},{108,-38},{108,-99.1}}, + color={127,127,0})); + connect(Cl_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{0,-38},{0,-68},{0,-99.1},{108,-99.1}}, + color={127,127,0})); + connect(HCO3_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-24,-38},{108,-38},{108,-99.1}}, + color={127,127,0})); + connect(Aquapirin.port_b, H2O_E.port_a) annotation (Line( + points={{-168,-10},{-168,-28},{-164,-28}}, + color={158,66,200}, + thickness=1)); + connect(Aquapirin.port_a, H2O.port_a) annotation (Line( + points={{-168,10},{-168,54},{-166,54}}, + color={158,66,200}, + thickness=1)); + connect(Band3.port_a, HCO3.port_a) annotation (Line( + points={{-6,10},{-6,30},{-8,30}}, + color={158,66,200}, + thickness=1)); + connect(Band3.port_b, HCO3_E.port_a) annotation (Line( + points={{-6,-10},{-6,-28},{-8,-28}}, + color={158,66,200}, + thickness=1)); + connect(Band3_.port_b, Cl_E.port_a) annotation (Line( + points={{18,-10},{18,-28},{16,-28}}, + color={158,66,200}, + thickness=1)); + connect(Band3_.port_a, Cl.port_a) annotation (Line( + points={{18,10},{18,30},{16,30}}, + color={158,66,200}, + thickness=1)); + connect(HCO3.solution, blood_plasma.solution) annotation (Line( + points={{-24,20},{108,20},{108,12.88}}, + color={127,127,0})); + connect(blood_plasma.solution, permeableUncharged.solution) annotation (Line( + points={{108,12.88},{108,20},{162,20}}, + color={127,127,0})); + connect(blood_erythrocytes.solution, permeableUncharged_E.solution) + annotation (Line( + points={{108,-99.1},{108,-38},{160,-38}}, + color={127,127,0})); + connect(blood_erythrocytes.solution,chargedImpermeable_E. solution) + annotation (Line( + points={{108,-99.1},{108,-38},{140,-38},{140,-62},{148,-62}}, + color={127,127,0})); + connect(permeableUncharged.port_a, leak.port_a) annotation (Line( + points={{146,30},{140,30},{140,10}}, + color={158,66,200}, + thickness=1)); + connect(permeableUncharged_E.port_a, leak.port_b) annotation (Line( + points={{144,-28},{140,-28},{140,-10}}, + color={158,66,200}, + thickness=1)); + connect(MCT_.port_a, Lac.port_a) annotation (Line( + points={{78,10},{78,30},{76,30}}, + color={158,66,200}, + thickness=1)); + connect(MCT_.port_b, Lac_E.port_a) annotation (Line( + points={{78,-10},{78,-28},{76,-28}}, + color={158,66,200}, + thickness=1)); + connect(Lac.solution, blood_plasma.solution) annotation (Line( + points={{60,20},{108,20},{108,12.88}}, + color={127,127,0})); + connect(blood_erythrocytes.solution, Lac_E.solution) annotation (Line( + points={{108,-99.1},{108,-38},{60,-38}}, + color={127,127,0})); + connect(H_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{34,-38},{108,-38},{108,-99.1}}, + color={127,127,0})); + connect(H_E.port_a, MCT.port_b) annotation (Line( + points={{50,-28},{52,-28},{52,-10}}, + color={158,66,200}, + thickness=1)); + connect(MCT.port_a, H.port_a) annotation (Line( + points={{52,10},{52,30},{50,30}}, + color={158,66,200}, + thickness=1)); + connect(blood_plasma.solution, H.solution) annotation (Line( + points={{108,12.88},{108,20},{34,20}}, + color={127,127,0})); + connect(CO2.port_a, freeCO2.port_a) annotation (Line( + points={{-40,30},{-38,30},{-38,12}}, + color={158,66,200}, + thickness=1)); + connect(freeCO2.port_b, CO2_E.port_a) annotation (Line( + points={{-38,-8},{-38,-28}}, + color={158,66,200}, + thickness=1)); + connect(blood_plasma.solution, CO2.solution) annotation (Line( + points={{108,12.88},{108,20},{-56,20}}, + color={127,127,0})); + connect(CO2_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-54,-38},{108,-38},{108,-99.1}}, + color={127,127,0})); + connect(blood_plasma.solution, O2.solution) annotation (Line( + points={{108,12.88},{108,20},{100,20}}, + color={127,127,0})); + connect(O2_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{100,-38},{108,-38},{108,-99.1}}, + color={127,127,0})); + connect(O2_E.port_a, freeO2.port_b) annotation (Line( + points={{116,-28},{118,-28},{118,-10}}, + color={158,66,200}, + thickness=1)); + connect(freeO2.port_a, O2.port_a) annotation (Line( + points={{118,10},{118,30},{116,30}}, + color={158,66,200}, + thickness=1)); + connect(H2O.solution, K.solution) annotation (Line( + points={{-150,44},{-150,20},{-104,20}}, + color={158,66,200})); + connect(H2O.solution, Na.solution) annotation (Line( + points={{-150,44},{-150,20},{-128,20}}, + color={158,66,200})); + connect(H2O_E.solution, Na_E.solution) annotation (Line( + points={{-148,-38},{-122,-38}}, + color={158,66,200})); + connect(H2O_E.solution, K_E.solution) annotation (Line( + points={{-148,-38},{-108,-38}}, + color={158,66,200})); + connect(H2O_E.solution, H2PO4_E.solution) annotation (Line( + points={{-148,-38},{-80,-38}}, + color={127,127,0})); + connect(ADP_E.solution, K_E.solution) annotation (Line( + points={{-110,-62},{-110,-38},{-108,-38}}, + color={158,66,200})); + connect(ATP_E.solution, Na_E.solution) annotation (Line( + points={{-150,-62},{-122,-62},{-122,-38}}, + color={127,127,0})); + connect(HPO4_E.solution, H2PO4_E.solution) annotation (Line( + points={{-80,-62},{-110,-62},{-110,-38},{-80,-38}}, + color={127,127,0})); + connect(Ca.solution, CO2.solution) annotation (Line( + points={{-82,20},{-82,20},{-56,20}}, + color={127,127,0})); + connect(Mg.solution, blood_erythrocytes.solution) annotation (Line( + points={{-108,-84},{-108,-38},{108,-38},{108,-99.1}}, + color={127,127,0})); + connect(DPG.solution, permeableUncharged_E.solution) annotation (Line( + points={{124,-94},{140,-94},{140,-38},{160,-38}}, + color={127,127,0})); + connect(GSH.solution, permeableUncharged_E.solution) annotation (Line( + points={{160,-94},{140,-94},{140,-38},{160,-38}}, + color={127,127,0})); + connect(CO2.port_a, HendersonHasselbalch.substrates[2]) annotation (Line( + points={{-40,30},{-38,30},{-38,53},{-34,53}}, + color={158,66,200}, + thickness=1)); + connect(HCO3.port_a, HendersonHasselbalch.products[2]) annotation (Line( + points={{-8,30},{-8,30},{-8,53},{-14,53}}, + color={158,66,200}, + thickness=1)); + connect(HendersonHasselbalch.substrates[1], H2O.port_a) annotation (Line( + points={{-34,55},{-166,55},{-166,54}}, + color={158,66,200}, + thickness=1)); + connect(HendersonHasselbalch.products[1], H.port_a) annotation (Line( + points={{-14,55},{18,55},{50,55},{50,30}}, + color={158,66,200}, + thickness=1)); + connect(Hemoglobin.solution, blood_erythrocytes.solution) annotation (Line( + points={{88,-86},{94,-86},{108,-86},{108,-99.1}}, color={127,127, + 0})); + connect(Hemoglobin.port_a, H_E.port_a) annotation (Line(points={{72,-76},{64,-76}, + {50,-76},{50,-28}}, color={158,66,200})); + + connect(albumin.solution, blood_plasma.solution) annotation (Line( + points={{108,76},{126,76},{126,20},{108,20},{108,12.88}}, + color={127,127,0}, + smooth=Smooth.None)); + connect(globulins.solution, blood_plasma.solution) annotation (Line( + points={{146,76},{126,76},{126,20},{108,20},{108,12.88}}, + color={127,127,0}, + smooth=Smooth.None)); + annotation ( Documentation(info=" +

Blood eqiulibrium across erythrocyte membrane bewteen blood plasma and intracellular fluid of erythrocytes.

+

Data of blood status are from:

+

Raftos, J.E., Bulliman, B.T. and Kuchel, P.W. Evaluation of an electrochemical model of erythrocyte pH buffering using 31P nuclear magnetic resonance data. The Journal of general physiology 1990;95(6):1183-1204.

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"), experiment(StopTime=1e-008), + Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-180,-100}, + {180,100}}), graphics)); + end RedCellMembrane; + + model NaKATPase + Solution ICF(ElectricGround=false) annotation (Placement(transformation(extent={{-100,-100},{-20,98}}))); + Solution ECF annotation (Placement(transformation(extent={{28,-100},{100,100}}))); + Obsolete.Components.Substance water_ICF(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-82,70},{-62,90}}))); + Obsolete.Components.Substance water_EFC(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{58,56},{38,76}}))); + Obsolete.Components.Reaction NaKATPase( + nS=4, + nP=4, + s={3,2,1,1}, + p={3,2,1,1}) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={0,8}))); + Obsolete.Components.Substance Na_ICF( + amountOfSubstance_start(displayUnit="mmol") = 0.01, + substanceData=Chemical.Substances.Sodium_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-82,38},{-62,58}}))); + Obsolete.Components.Substance K_ICF( + amountOfSubstance_start(displayUnit="mmol") = 0.14, + substanceData=Chemical.Substances.Potassium_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-82,10},{-62,30}}))); + Obsolete.Components.Substance ATP4_ICF( + amountOfSubstance_start(displayUnit="mmol") = 0.0038, + substanceData=Chemical.Substances.ATP4_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-16},{-62,4}}))); + Obsolete.Components.Substance Na_ECF( + amountOfSubstance_start(displayUnit="mmol") = 0.14, + substanceData=Chemical.Substances.Sodium_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{58,-26},{38,-6}}))); + Obsolete.Components.Substance K_ECF( + amountOfSubstance_start(displayUnit="mmol") = 0.005, + substanceData=Chemical.Substances.Potassium_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{58,28},{38,48}}))); + Obsolete.Components.Substance ADP3( + substanceData=Chemical.Substances.ADP3_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.005/150) annotation (Placement(transformation(extent={{-82,-42},{-62,-22}}))); + Obsolete.Components.Substance H2PO4_ICF( + amountOfSubstance_start(displayUnit="mmol") = 0.036, + substanceData=Chemical.Substances.DihydrogenPhosphate_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-68},{-62,-48}}))); + inner Modelica.Fluid.System system(T_ambient=310.15) + annotation (Placement(transformation(extent={{-6,-90},{14,-70}}))); + Obsolete.Components.Substance Cl_ICF( + amountOfSubstance_start(displayUnit="mmol") = 0.0987, + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{-82,-92},{-62,-72}}))); + Obsolete.Components.Substance Cl_ECF( + amountOfSubstance_start(displayUnit="mmol") = 0.145, + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false) annotation (Placement(transformation(extent={{50,-72},{70,-52}}))); + equation + connect(water_ICF.solution, ICF.solution) annotation (Line(points={{-78,70}, + {-78,-100},{-36,-100},{-36,-98.02}}, color={127,127,0})); + connect(water_EFC.solution, ECF.solution) annotation (Line(points={{54,56}, + {54,-98},{85.6,-98}}, color={127,127,0})); + connect(water_EFC.solution, Na_ECF.solution) + annotation (Line(points={{54,56},{54,-26}}, color={127,127,0})); + connect(water_EFC.solution, K_ECF.solution) + annotation (Line(points={{54,56},{54,28}}, color={127,127,0})); + connect(water_ICF.solution, Na_ICF.solution) + annotation (Line(points={{-78,70},{-78,38}}, color={127,127,0})); + connect(water_ICF.solution, K_ICF.solution) + annotation (Line(points={{-78,70},{-78,10}}, color={127,127,0})); + connect(water_ICF.solution, ATP4_ICF.solution) + annotation (Line(points={{-78,70},{-78,-16}}, color={127,127,0})); + connect(water_ICF.solution, ADP3.solution) + annotation (Line(points={{-78,70},{-78,-42}}, color={127,127,0})); + connect(water_ICF.solution, H2PO4_ICF.solution) + annotation (Line(points={{-78,70},{-78,-68}}, color={127,127,0})); + connect(Na_ICF.port_a, NaKATPase.substrates[1]) + annotation (Line(points={{-62,48},{-3,48},{-3,18}}, color={158,66,200})); + connect(K_ECF.port_a, NaKATPase.substrates[2]) + annotation (Line(points={{38,38},{-1,38},{-1,18}}, color={158,66,200})); + connect(NaKATPase.products[1], Na_ECF.port_a) annotation (Line(points={{-3, + -2},{-2,-2},{-2,-16},{38,-16}}, color={158,66,200})); + connect(NaKATPase.products[2], K_ICF.port_a) annotation (Line(points={{-1, + -2},{-1,-26},{-12,-26},{-12,20},{-62,20}}, color={158,66,200})); + connect(ATP4_ICF.port_a, NaKATPase.substrates[3]) annotation (Line(points={ + {-62,-6},{-36,-6},{-36,32},{1,32},{1,18}}, color={158,66,200})); + connect(water_ICF.port_a, NaKATPase.substrates[4]) + annotation (Line(points={{-62,80},{3,80},{3,18}}, color={158,66,200})); + connect(NaKATPase.products[3], ADP3.port_a) annotation (Line(points={{1,-2}, + {2,-2},{2,-32},{-62,-32}}, color={158,66,200})); + connect(H2PO4_ICF.port_a, NaKATPase.products[4]) + annotation (Line(points={{-62,-58},{3,-58},{3,-2}}, color={158,66,200})); + connect(water_ICF.solution, Cl_ICF.solution) + annotation (Line(points={{-78,70},{-78,-92}}, color={127,127,0})); + connect(water_EFC.solution, Cl_ECF.solution) + annotation (Line(points={{54,56},{54,-72}}, color={127,127,0})); + annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( + coordinateSystem(preserveAspectRatio=false))); + end NaKATPase; + end Dev; + + model AlbuminTitration "Figge-Fencl model (22. Dec. 2007)" + extends Modelica.Icons.Example; + + Chemical.Solution solution(redeclare package stateOfMatter = + Chemical.Interfaces.Incompressible) + annotation (Placement(transformation(extent={{-104,-100},{96,100}}))); + + constant Integer n=218 "Number of weak acid group in albumin molecule"; + constant Real pKAs[n]=cat(1,{8.5},fill(4.0,98),fill(11.7,18),fill(12.5,24),fill(5.8,2),fill(6.0,2),{7.6,7.8,7.8,8,8},fill(10.3,50),{7.19,7.29,7.17,7.56,7.08,7.38,6.82,6.43,4.92,5.83,6.24,6.8,5.89,5.2,6.8,5.5,8,3.1}) + "acid dissociation constants"; + constant Real K[n]=fill(10.0, n) .^ (-pKAs); + constant Real DfG[n]= Modelica.Constants.R*(298.15)*log(K); + + Chemical.Obsolete.Components.Substance A[n]( + substanceData(each z=-1), + each use_mass_start=false, + each amountOfSubstance_start=0.00033) "deprotonated acid groups" annotation (Placement(transformation(extent={{26,-16},{6,4}}))); + Chemical.Obsolete.Components.Reaction react[n]( + each KC=1e-9, + each nS=1, + each nP=2) annotation (Placement(transformation(extent={{-44,-2},{-24,18}}))); + + Chemical.Obsolete.Components.Substance HA[n]( + substanceData(DfG=DfG), + each use_mass_start=false, + each amountOfSubstance_start=0.00033) "protonated acid groups" annotation (Placement(transformation(extent={{-78,-2},{-58,18}}))); + + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={62,-68}))); + Sources.ExternalMoleFraction H(substanceData=Chemical.Substances.Proton_aqueous(), MoleFraction=10^(-7.4)) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=180, + origin={18,42}))); + equation + connect(react.products[1], A.port_a) annotation (Line( + points={{-24,7},{-12,7},{-12,-6},{6,-6}}, + color={107,45,134}, + thickness=1)); + for i in 1:n loop + connect(HA[i].solution, solution.solution) annotation (Line( + points={{-74,-2},{-74,-86},{56,-86},{56,-98}}, + color={127,127,0})); + connect(A[i].solution, solution.solution) annotation (Line( + points={{22,-16},{22,-86},{56,-86},{56,-98}}, + color={127,127,0})); + connect(H.port_a, react[i].products[2]) annotation (Line(points={{8,42},{-8,42},{-8,9},{-24,9}}, + color={158,66,200})); + end for; + connect(HA.port_a, react.substrates[1]) annotation (Line( + points={{-58,8},{-44,8}}, + color={107,45,134}, + thickness=1)); + + connect(solution.solution, H2O.solution) annotation (Line( + points={{56,-98},{56,-78}}, + color={127,127,0})); + + annotation ( Documentation(revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +

The titration slope der(pH)/der(SID)=185 1/(mol/L) at pH=7.4 and tAlb=0.66 mmol/l.

+

Data and model is described in

+

Jame Figge: Role of non-volatile weak acids (albumin, phosphate and citrate). In: Stewart's Textbook of Acid-Base, 2nd Edition, John A. Kellum, Paul WG Elbers editors,  AcidBase org, 2009, pp. 216-232.

+")); + end AlbuminTitration; + + model CarbonDioxideInBloodS + import Chemical; + extends Modelica.Icons.Example; + + parameter Real KC=1e-3; + //e-6 "Slow down factor"; + Chemical.Solution blood_erythrocytes(ElectricGround=false, temperature_start=310.15) annotation (Placement(transformation(extent={{-100,-98},{100,-38}}))); + Chemical.Solution blood_plasma(temperature_start=310.15) annotation (Placement(transformation(extent={{-100,4},{100,56}}))); + + Chemical.Obsolete.Components.Substance HCO3( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.023) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={18,24}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_gas( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure(displayUnit="mmHg") = 101325.0144354, + PartialPressure(displayUnit="mmHg") = 5332.8954966, + usePartialPressureInput=true, + Temperature=310.15) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-84,84}))); + Chemical.Obsolete.Components.GasSolubility gasSolubility(KC=KC) annotation (Placement(transformation(extent={{-94,48},{-74,68}}))); + + Chemical.Obsolete.Components.Substance CO2( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00148) "Free dissolved CO2 in plasma" annotation (Placement(transformation(extent={{-88,28},{-68,48}}))); + Chemical.Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=51.6159/55.508) + annotation (Placement(transformation(extent={{-60,12},{-40,32}}))); + Chemical.Obsolete.Components.Substance HCO3_E( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.0116) annotation (Placement(transformation(extent={{28,-60},{8,-40}}))); + Chemical.Obsolete.Components.Reaction HendersonHasselbalch1( + nP=2, + nS=2, + KC=KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-26,-68},{-6,-48}}))); + Chemical.Obsolete.Components.Substance CO2_E( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0011) "Free dissolved CO2 in erythrocyte" annotation (Placement(transformation(extent={{-90,-82},{-70,-62}}))); + Chemical.Obsolete.Components.Substance H2O_E(substanceData=Chemical.Substances.Water_liquid(), mass_start=38.4008/55.508) + annotation (Placement(transformation(extent={{-60,-62},{-40,-42}}))); + Chemical.Obsolete.Components.Substance Cl_E( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.0499) annotation (Placement(transformation(extent={{68,-60},{48,-40}}))); + Chemical.Obsolete.Components.Substance Cl( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.105) annotation (Placement(transformation(extent={{68,20},{48,40}}))); + + Real pH_e, pH_p; + + Chemical.Obsolete.Components.Membrane aquaporin(KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-34,-16}))); + Chemical.Obsolete.Components.Membrane Band3_HCO3(KC=KC) + annotation (Placement(transformation( + extent={{10,-10},{-10,10}}, + rotation=270, + origin={4,-16}))); + Chemical.Obsolete.Components.Membrane Band3_Cl(useKineticsInput=false, KC=KC) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={46,-16}))); + Chemical.Obsolete.Sources.Buffer H_E( + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.063, + a_start=10^(-7.2)) annotation (Placement(transformation(extent={{48,-84},{30,-66}}))); + Modelica.Blocks.Sources.ContinuousClock clock(offset=5000) + annotation (Placement(transformation(extent={{-54,62},{-34,82}}))); + Chemical.Obsolete.Components.Substance others_E( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + density=(1.045 - 0.695523)*1000/(1 - 0.697583), + References={"erythrocyte intracellular fluid density 1045kg/m3"}, + MolarWeight=(1.045 - 0.695523)/(38.7*(1 - 0.994648) - 0.0499 - 0.0116 - 0.00123)), + use_mass_start=false, + amountOfSubstance_start=0.1444) annotation (Placement(transformation(extent={{68,-88},{88,-68}}))); + Chemical.Obsolete.Components.Substance others_P( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + References={"to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, + density=(1.024 - 0.933373)*1000/(1 - 0.936137), + MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - 0.0017)), + use_mass_start=false, + amountOfSubstance_start=0.1487) annotation (Placement(transformation(extent={{70,14},{90,34}}))); + Chemical.Obsolete.Components.Diffusion diffusion + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-66,-16}))); + Chemical.Obsolete.Sources.Buffer H( + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.0077, + a_start=10^(-7.4)) "buffer value 7.7 mmol/L for plasma is from (O. Siggaard-Andersen 1995)" + annotation (Placement(transformation(extent={{38,38},{20,56}}))); + Chemical.Obsolete.Components.Reaction HendersonHasselbalch2( + nP=2, + nS=2, + KC=(1e-10)*KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-26,26},{-6,46}}))); + equation + pH_p = -log10(H.a); + pH_e = -log10(H_E.a); + connect(HendersonHasselbalch1.products[1], HCO3_E.port_a) annotation (Line( + points={{-6,-59},{2,-59},{2,-50},{8,-50}}, + color={107,45,134}, + thickness=0.5)); + connect(CO2_E.port_a, HendersonHasselbalch1.substrates[1]) annotation ( + Line( + points={{-70,-72},{-36,-72},{-36,-59},{-26,-59}}, + color={107,45,134}, + thickness=0.5)); + connect(H2O_E.port_a, HendersonHasselbalch1.substrates[2]) annotation (Line( + points={{-40,-52},{-34,-52},{-34,-57},{-26,-57}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2.solution, blood_plasma.solution) annotation (Line( + points={{-84,28},{-84,12},{60,12},{60,4.52}}, + color={127,127,0})); + connect(H2O.solution, blood_plasma.solution) + annotation (Line(points={{-56,12},{-56,12},{60,12},{60,10},{60,4},{60, + 4.52}}, color={127,127,0})); + connect(Cl.solution, blood_plasma.solution) annotation (Line( + points={{64,20},{64,12},{60,12},{60,4.52}}, + color={127,127,0})); + connect(CO2_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-86,-82},{-86,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(H2O_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{-56,-62},{-56,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(Cl_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{64,-60},{64,-78},{60,-78},{60,-97.4}}, + color={127,127,0})); + connect(HCO3_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{24,-60},{24,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(gasSolubility.liquid_port, CO2.port_a) annotation (Line( + points={{-84,48},{-84,38},{-68,38}}, + color={158,66,200}, + thickness=0.5)); + connect(aquaporin.port_b, H2O_E.port_a) annotation (Line( + points={{-34,-26},{-34,-52},{-40,-52}}, + color={158,66,200}, + thickness=0.5)); + connect(aquaporin.port_a, H2O.port_a) annotation (Line( + points={{-34,-6},{-34,22},{-40,22}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_HCO3.port_a, HCO3.port_a) annotation (Line( + points={{4,-26},{4,24},{8,24}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_HCO3.port_b, HCO3_E.port_a) annotation (Line( + points={{4,-6},{4,-50},{8,-50}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_Cl.port_b, Cl_E.port_a) annotation (Line( + points={{46,-26},{46,-38},{46,-50},{48,-50}}, + color={158,66,200}, + thickness=0.5)); + connect(Band3_Cl.port_a, Cl.port_a) annotation (Line( + points={{46,-6},{46,12},{46,30},{48,30}}, + color={158,66,200}, + thickness=0.5)); + connect(gasSolubility.gas_port, CO2_gas.port_a) annotation (Line( + points={{-84,68},{-84,74}}, + color={158,66,200}, + thickness=0.5)); + connect(HCO3.solution, blood_plasma.solution) annotation (Line( + points={{24,14},{24,12},{60,12},{60,8},{60,4},{60,4.52}}, + color={127,127,0})); + connect(H_E.port_a, HendersonHasselbalch1.products[2]) annotation (Line( + points={{30,-75},{4,-75},{4,-57},{-6,-57}}, + color={158,66,200}, + thickness=0.5)); + connect(blood_erythrocytes.solution, others_E.solution) annotation (Line( + points={{60,-97.4},{60,-88},{72,-88}}, + color={127,127,0})); + connect(blood_plasma.solution, others_P.solution) annotation (Line( + points={{60,4.52},{60,4},{60,8},{60,12},{74,12},{74,14}}, + color={127,127,0})); + connect(clock.y, CO2_gas.partialPressure) annotation (Line( + points={{-33,72},{-24,72},{-24,98},{-84,98},{-84,94}}, + color={0,0,127})); + connect(H_E.solution, blood_erythrocytes.solution) annotation (Line( + points={{44.4,-84},{44,-84},{44,-88},{60,-88},{60,-97.4}}, + color={127,127,0})); + connect(CO2_E.port_a, diffusion.port_b) annotation (Line( + points={{-70,-72},{-66,-72},{-66,-26}}, + color={158,66,200}, + thickness=0.5)); + connect(CO2.port_a, diffusion.port_a) annotation (Line( + points={{-68,38},{-66,38},{-66,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(blood_plasma.solution, H.solution) annotation (Line( + points={{60,4.52},{60,4.52},{60,12},{34,12},{34,38},{34.4,38}}, + color={127,127,0})); + connect(CO2.port_a, HendersonHasselbalch2.substrates[2]) annotation (Line( + points={{-68,38},{-48,38},{-48,37},{-26,37}}, + color={158,66,200}, + thickness=0.5)); + connect(H2O.port_a, HendersonHasselbalch2.substrates[1]) annotation (Line( + points={{-40,22},{-34,22},{-34,35},{-26,35}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch2.products[1], HCO3.port_a) annotation (Line( + points={{-6,35},{2,35},{2,24},{8,24}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch2.products[2], H.port_a) annotation (Line( + points={{-6,37},{2,37},{2,48},{20,48},{20,47}}, + color={158,66,200}, + thickness=0.5)); + annotation ( Documentation(info=" +

The mature red blood cell (erythrocyte) is the simplest cell in the human body. Its primary function is the transportation of blood gases, such as oxygen O2 (from the lungs to tissues) and carbon dioxide CO2 (from tissues to the lungs). The chemical processes behind the gases’ transportation are complex because the capacity of water to transport their freely dissolved forms is very low. To transport sufficient amounts of O2 and CO2, the gases must be chemically bound to hemoglobin such as described in (Mateják, et al., 2015) and/or transported as different substances, which can be present in water in much higher concentrations than their freely dissolved forms allow. Therefore, to transport a sufficient amount of CO2, it must be changed to HCO3- using the chemical reaction:

+ + + + +

CO2 + H2O <-> HCO3- + H+

(1)

+


This reaction takes place mainly inside the red blood cell, because only here it is presented with the enzyme carbonic anhydrase. Therefore, the increase of total carbon dioxide content of blood in tissues and its decrease in lungs are always connected with the chloride shift between blood plasma and the intracellular fluid of erythrocytes, as represented in followin Figure:

+

+

Figure: Chloride shift with carbon dioxide hydration with assumption of non-bicarbonate linear acid-base buffering properties of plasma and erythrocytes.

+


The blood plasma and intracellular fluid are divided by the cellular membrane composed of a special, very compact lipid double-layer. A lipophobic compound (not soluble in lipids) cannot cross the membrane without special proteins called membrane channels. Even water molecules must have membrane channels (called aquaporins) in order to cross the cellular membrane. In addition, the chloride shift (also known as the Hamburger shift) is exchanging an aqueous chloride Cl- for an aqueous bicarbonate HCO3- in both directions across the cellular membranes of red blood cells using the membrane channel “Band 3”. Each passive membrane channel only allows the equilibration of the electrochemical potentials of the specific permeable ions on both sides of membrane. The different electric potentials on each side of membrane allow their different concentrations to achieve equilibrium.

+

Conversely, the solution’s equilibrium of different ions’ compositions on both sides of the membrane creates the measurable electric membrane potential. This process is not so intuitive, because even though neither solution needs to have an electric charge, there can be a non-zero electric potential for permeable ions. This potential for permeable ions at equilibrium is called the Nernst membrane potential and, in the Chemical library, it is a direct mathematical result of the equality of the electrochemical potential of the ion in both solutions.

+

The intracellular solution must be set at the possible nonzero electric potential (ElectricalGround=false) because, as a result, the membrane potential of the erythrocytes is calculated as -12mV, which agrees with experimental data by Gedde and Huestis (Gedde and Huestis, 1997) in the electrolytes’ setting by Raftos et al. (Raftos, et al., 1990).

+

In this way, it is possible to model more complex processes of a membrane where chemical reactions of active membrane channels or membrane receptors can both be used. 

+


CO2 in blood with linear H+ non-bicarbonates buffering without binding to hemoglobin.

+

The buffer values 0.063 mmol/L commes from Siggaard-Andersen.

+", revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment( + StopTime=3), + Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, + {100,100}}), graphics)); + end CarbonDioxideInBloodS; + + model CarbonDioxideInBlood2 + import Chemical; + extends Modelica.Icons.Example; + + parameter Real KC=1e-3; + //e-6 "Slow down factor"; + Chemical.Solution blood_plasma(temperature_start=310.15) annotation (Placement(transformation(extent={{-100,4},{100,56}}))); + + Chemical.Obsolete.Components.Substance HCO3( + substanceData=Chemical.Substances.Bicarbonate_blood(), + use_mass_start=false, + amountOfSubstance_start=0.024) annotation (Placement(transformation(extent={{10,-10},{-10,10}}, origin={18,24}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CO2_gas( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + TotalPressure(displayUnit="mmHg") = 101325.0144354, + PartialPressure(displayUnit="mmHg") = 5332.8954966, + usePartialPressureInput=true, + Temperature=310.15) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-84,84}))); + Chemical.Obsolete.Components.GasSolubility gasSolubility(KC=KC) annotation (Placement(transformation(extent={{-94,48},{-74,68}}))); + + Chemical.Obsolete.Components.Substance CO2( + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.00148) "Free dissolved CO2 in plasma" annotation (Placement(transformation(extent={{-88,28},{-68,48}}))); + Chemical.Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=51.6159/55.508) + annotation (Placement(transformation(extent={{-60,12},{-40,32}}))); + Chemical.Obsolete.Components.Substance Cl( + substanceData=Chemical.Substances.Chloride_aqueous(), + use_mass_start=false, + amountOfSubstance_start=0.103) annotation (Placement(transformation(extent={{68,20},{48,40}}))); + + Real pH_p; + + Modelica.Blocks.Sources.ContinuousClock clock(offset=5000) + annotation (Placement(transformation(extent={{-54,62},{-34,82}}))); + Chemical.Obsolete.Components.Substance others_P( + substanceData=Chemical.Interfaces.Incompressible.SubstanceData( + References={"to reach plasma density 1024 kg/m3 and plasma volume 1 liter"}, + density=(1.024 - 0.933373)*1000/(1 - 0.936137), + MolarWeight=(1.024 - 0.933373)/(51.8*(1 - 0.994648) - 0.103 - 0.024 - 0.0017)), + use_mass_start=false, + amountOfSubstance_start=0.1487) annotation (Placement(transformation(extent={{70,14},{90,34}}))); + Chemical.Obsolete.Sources.Buffer H( + substanceData=Chemical.Substances.Proton_aqueous(), + BufferValue=0.0077, + a_start=10^(-7.4)) "buffer value 7.7 mmol/L for plasma is from (O. Siggaard-Andersen 1995)" + annotation (Placement(transformation(extent={{38,38},{20,56}}))); + Chemical.Obsolete.Components.Reaction HendersonHasselbalch2( + nP=2, + nS=2, + KC=(1e-10)*KC) "K=10^(-6.103 + 3), dH=7.3 kJ/mol" annotation (Placement(transformation(extent={{-26,26},{-6,46}}))); + equation + pH_p = -log10(H.a); + // pH_e = -log10(H_E.a); + connect(CO2.solution, blood_plasma.solution) annotation (Line( + points={{-84,28},{-84,12},{60,12},{60,4.52}}, + color={127,127,0})); + connect(H2O.solution, blood_plasma.solution) + annotation (Line(points={{-56,12},{-56,12},{60,12},{60,10},{60,4},{60, + 4.52}}, color={127,127,0})); + connect(Cl.solution, blood_plasma.solution) annotation (Line( + points={{64,20},{64,12},{60,12},{60,4.52}}, + color={127,127,0})); + connect(gasSolubility.liquid_port, CO2.port_a) annotation (Line( + points={{-84,48},{-84,38},{-68,38}}, + color={158,66,200}, + thickness=0.5)); + connect(gasSolubility.gas_port, CO2_gas.port_a) annotation (Line( + points={{-84,68},{-84,74}}, + color={158,66,200}, + thickness=0.5)); + connect(HCO3.solution, blood_plasma.solution) annotation (Line( + points={{24,14},{24,12},{60,12},{60,8},{60,4},{60,4.52}}, + color={127,127,0})); + connect(blood_plasma.solution, others_P.solution) annotation (Line( + points={{60,4.52},{60,4},{60,8},{60,12},{74,12},{74,14}}, + color={127,127,0})); + connect(clock.y, CO2_gas.partialPressure) annotation (Line( + points={{-33,72},{-24,72},{-24,98},{-84,98},{-84,94}}, + color={0,0,127})); + connect(blood_plasma.solution, H.solution) annotation (Line( + points={{60,4.52},{60,4.52},{60,12},{34,12},{34,38},{34.4,38}}, + color={127,127,0})); + connect(CO2.port_a, HendersonHasselbalch2.substrates[2]) annotation (Line( + points={{-68,38},{-48,38},{-48,37},{-26,37}}, + color={158,66,200}, + thickness=0.5)); + connect(H2O.port_a, HendersonHasselbalch2.substrates[1]) annotation (Line( + points={{-40,22},{-34,22},{-34,35},{-26,35}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch2.products[1], HCO3.port_a) annotation (Line( + points={{-6,35},{2,35},{2,24},{8,24}}, + color={158,66,200}, + thickness=0.5)); + connect(HendersonHasselbalch2.products[2], H.port_a) annotation (Line( + points={{-6,37},{2,37},{2,48},{20,48},{20,47}}, + color={158,66,200}, + thickness=0.5)); + annotation ( Documentation(info=" +

The mature red blood cell (erythrocyte) is the simplest cell in the human body. Its primary function is the transportation of blood gases, such as oxygen O2 (from the lungs to tissues) and carbon dioxide CO2 (from tissues to the lungs). The chemical processes behind the gases’ transportation are complex because the capacity of water to transport their freely dissolved forms is very low. To transport sufficient amounts of O2 and CO2, the gases must be chemically bound to hemoglobin such as described in (Mateják, et al., 2015) and/or transported as different substances, which can be present in water in much higher concentrations than their freely dissolved forms allow. Therefore, to transport a sufficient amount of CO2, it must be changed to HCO3- using the chemical reaction:

+ + + + +

CO2 + H2O <-> HCO3- + H+

(1)

+


This reaction takes place mainly inside the red blood cell, because only here it is presented with the enzyme carbonic anhydrase. Therefore, the increase of total carbon dioxide content of blood in tissues and its decrease in lungs are always connected with the chloride shift between blood plasma and the intracellular fluid of erythrocytes, as represented in followin Figure:

+

+

Figure: Chloride shift with carbon dioxide hydration with assumption of non-bicarbonate linear acid-base buffering properties of plasma and erythrocytes.

+


The blood plasma and intracellular fluid are divided by the cellular membrane composed of a special, very compact lipid double-layer. A lipophobic compound (not soluble in lipids) cannot cross the membrane without special proteins called membrane channels. Even water molecules must have membrane channels (called aquaporins) in order to cross the cellular membrane. In addition, the chloride shift (also known as the Hamburger shift) is exchanging an aqueous chloride Cl- for an aqueous bicarbonate HCO3- in both directions across the cellular membranes of red blood cells using the membrane channel “Band 3”. Each passive membrane channel only allows the equilibration of the electrochemical potentials of the specific permeable ions on both sides of membrane. The different electric potentials on each side of membrane allow their different concentrations to achieve equilibrium.

+

Conversely, the solution’s equilibrium of different ions’ compositions on both sides of the membrane creates the measurable electric membrane potential. This process is not so intuitive, because even though neither solution needs to have an electric charge, there can be a non-zero electric potential for permeable ions. This potential for permeable ions at equilibrium is called the Nernst membrane potential and, in the Chemical library, it is a direct mathematical result of the equality of the electrochemical potential of the ion in both solutions.

+

The intracellular solution must be set at the possible nonzero electric potential (ElectricalGround=false) because, as a result, the membrane potential of the erythrocytes is calculated as -12mV, which agrees with experimental data by Gedde and Huestis (Gedde and Huestis, 1997) in the electrolytes’ setting by Raftos et al. (Raftos, et al., 1990).

+

In this way, it is possible to model more complex processes of a membrane where chemical reactions of active membrane channels or membrane receptors can both be used. 

+


CO2 in blood with linear H+ non-bicarbonates buffering without binding to hemoglobin.

+

The buffer values 0.063 mmol/L commes from Siggaard-Andersen.

+", revisions=" +

2014-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment( + StopTime=3), + Diagram(coordinateSystem(preserveAspectRatio=false, extent={{-100,-100}, + {100,100}}), graphics)); + end CarbonDioxideInBlood2; + end AcidBase; + + package Hemoglobin "Hemoglobin blood gases binding" + model Allosteric_Hemoglobin_MWC "Monod,Wyman,Changeux (1965)" + extends Modelica.Icons.Example; + + constant Modelica.Units.SI.AmountOfSubstance THb=0.001 + "Total amount of hemoglobin"; + + constant Modelica.Units.SI.Temperature T=298.15 "Base Temperature"; + constant Real RT=Modelica.Constants.R*T; + + constant Modelica.Units.SI.Volume OneLiter=0.001; + + constant Real L=7.0529*10^6 + "=[T0]/[R0] .. dissociation constant of relaxed <-> tensed change of deoxyhemoglobin tetramer"; + constant Real c=0.00431555 + "=KR/KT .. ration between oxygen affinities of relaxed vs. tensed subunit"; + constant Modelica.Units.SI.Concentration KR=0.000671946*(55.508/ + 38.7) + "Oxygen dissociation coefficient on relaxed(R) hemoglobin subunit"; + + constant Real KRx=(KR*OneLiter) + "Mole fraction based KR"; + + //Relative Gibbs formation energies of the substances in the system: + constant Modelica.Units.SI.MolarEnergy GO2aq=-RT*log(0.0013); + constant Modelica.Units.SI.MolarEnergy GR0=0; + constant Modelica.Units.SI.MolarEnergy GT0=GR0 - RT*log(L); + constant Modelica.Units.SI.MolarEnergy GR1=GR0 + GO2aq + RT*log(KRx + /4); + constant Modelica.Units.SI.MolarEnergy GT1=GR1 - RT*log(c*L); + constant Modelica.Units.SI.MolarEnergy GR2=GR1 + GO2aq + RT*log(KRx + /(3/2)); + constant Modelica.Units.SI.MolarEnergy GT2=GR2 - RT*log(c^2*L); + constant Modelica.Units.SI.MolarEnergy GR3=GR2 + GO2aq + RT*log(KRx + /(2/3)); + constant Modelica.Units.SI.MolarEnergy GT3=GR3 - RT*log(c^3*L); + constant Modelica.Units.SI.MolarEnergy GR4=GR3 + GO2aq + RT*log(KRx + *4); + constant Modelica.Units.SI.MolarEnergy GT4=GR4 - RT*log(c^4*L); + //*0.018), + parameter Real KC = 0.0001 "Slow down factor"; + + Chemical.Solution solution annotation (Placement(transformation(extent={{-68,-100},{102,106}}))); + + Chemical.Boundaries.Substance oxygen_unbound( + useInlet=true, + useOutlet=false, + substanceData(DfG=GO2aq), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-90,-56},{-70,-36}}))); + + Chemical.Boundaries.Substance T0( + useInlet=true, + substanceData(DfG=GT0), + use_mass_start=false, + amountOfSubstance_start=(THb)) annotation (Placement(transformation(extent={{84,82},{64,102}}))); + + Chemical.Boundaries.Substance T1( + useInlet=true, + substanceData(DfG=GT1), + use_mass_start=false, + amountOfSubstance_start=(THb*1e-4)) annotation (Placement(transformation(extent={{86,42},{66,62}}))); + + Chemical.Boundaries.Substance T2( + useInlet=true, + substanceData(DfG=GT2), + use_mass_start=false, + amountOfSubstance_start=THb*1e-8) annotation (Placement(transformation(extent={{86,6},{66,26}}))); + + Chemical.Boundaries.Substance R1( + useInlet=true, + substanceData(DfG=GR1), + use_mass_start=false, + amountOfSubstance_start=THb*1e-8) annotation (Placement(transformation(extent={{-26,42},{-46,62}}))); + + Chemical.Boundaries.Substance R2( + useInlet=true, + substanceData(DfG=GR2), + use_mass_start=false, + amountOfSubstance_start=THb*1e-10) annotation (Placement(transformation(extent={{-26,6},{-46,26}}))); + + Chemical.Boundaries.Substance T3( + useInlet=true, + substanceData(DfG=GT3), + use_mass_start=false, + amountOfSubstance_start=THb*1e-12) annotation (Placement(transformation(extent={{88,-56},{68,-36}}))); + + Chemical.Boundaries.Substance R3( + useInlet=true, + substanceData(DfG=GR3), + use_mass_start=false, + amountOfSubstance_start=THb*1e-12) annotation (Placement(transformation(extent={{-26,-56},{-46,-36}}))); + + Chemical.Boundaries.Substance T4( + useInlet=false, + substanceData(DfG=GT4), + use_mass_start=false, + amountOfSubstance_start=THb*1e-17) annotation (Placement(transformation(extent={{88,-92},{68,-72}}))); + + Chemical.Boundaries.Substance R4( + useInlet=true, + substanceData(DfG=GR4), + use_mass_start=false, + amountOfSubstance_start=THb*1e-14) annotation (Placement(transformation(extent={{-26,-92},{-46,-72}}))); + + Chemical.Boundaries.Substance R0( + useInlet=true, + useOutlet=false, + substanceData(DfG=GR0), + use_mass_start=false, + amountOfSubstance_start=THb*1e-7) annotation (Placement(transformation(extent={{-26,82},{-46,102}}))); + + Chemical.Processes.Reaction quaternaryForm( + KC=KC, + nP=1, + nS=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={20,92}))); + Chemical.Processes.Reaction oxyR1( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-54,66}))); + Chemical.Processes.Reaction oxyT1( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=0, + origin={70,72}))); + Chemical.Processes.Reaction oxyR2( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-54,28}))); + Chemical.Processes.Reaction oxyR3( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-54,-26}))); + Chemical.Processes.Reaction oxyR4( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-52,-70}))); + Chemical.Processes.Reaction oxyT2( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=0, + origin={72,34}))); + Chemical.Processes.Reaction oxyT3( + KC=KC, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=0, + origin={74,-28}))); + Chemical.Processes.Reaction oxyT4( + KC=KC, + nP=2, + nS=1) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=0, + origin={74,-64}))); + Chemical.Processes.Reaction quaternaryForm1( + KC=KC, + nS=1, + nP=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={20,52}))); + Chemical.Processes.Reaction quaternaryForm2( + KC=KC, + nP=1, + nS=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={20,16}))); + Chemical.Processes.Reaction quaternaryForm3( + KC=KC, + nP=1, + nS=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={20,-46}))); + Chemical.Processes.Reaction quaternaryForm4( + KC=KC, + nP=1, + nS=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={22,-82}))); + + Modelica.Blocks.Sources.ContinuousClock clock(offset=10) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-82,78}))); + Chemical.Boundaries.ExternalIdealGasSubstance O2_in_air( + usePartialPressureInput=true, + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure(displayUnit="kPa") = 3733) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={-82,42}))); + + Chemical.Processes.GasSolubility gasSolubility(KC=KC) annotation (Placement(transformation(extent={{-92,0},{-72,20}}))); + + Real sO2; + Boundaries.Substance substance(substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{66,-20},{86,0}}))); + Topology.SplitterT2 splitterT2 annotation (Placement(transformation(extent={{58,42},{38,62}}))); + Topology.JunctionT2 junctionT2 annotation (Placement(transformation(extent={{-18,102},{2,82}}))); + Topology.JunctionT2 junctionT2_1 annotation (Placement(transformation(extent={{-18,62},{2,42}}))); + Topology.JunctionT2 junctionT2_2 annotation (Placement(transformation(extent={{-18,26},{2,6}}))); + Topology.SplitterT2 splitterT1 annotation (Placement(transformation(extent={{58,6},{38,26}}))); + Topology.SplitterT2 splitterT3 annotation (Placement(transformation(extent={{58,-56},{38,-36}}))); + Topology.JunctionT2 junctionT2_3 annotation (Placement(transformation(extent={{-18,-36},{2,-56}}))); + Topology.SplitterT2 splitterT4 annotation (Placement(transformation(extent={{60,-92},{40,-72}}))); + Topology.JunctionN junctionN(N=9) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=180, + origin={-82,-16}))); + inner DropOfCommons dropOfCommons(L=10) annotation (Placement(transformation(extent={{-112,-92},{-92,-72}}))); + equation + sO2 = (R1.x + 2*R2.x + 3*R3.x + 4*R4.x + T1.x + 2*T2.x + 3*T3.x + 4*T4.x) / + (4*(R0.x + R1.x + R2.x + R3.x + R4.x + T0.x + T1.x + T2.x + T3.x + T4.x)); + + connect(oxygen_unbound.solution, solution.solution) annotation (Line( + points={{-86,-56},{-86,-100},{-66,-100},{-66,-104},{-30,-104},{-30,-108},{68,-108},{68,-97.94}}, + color={127,127,0})); + connect(T0.solution, solution.solution) annotation (Line( + points={{80,82},{106,82},{106,-104},{84,-104},{84,-108},{68,-108},{68,-97.94}}, + color={127,127,0})); + connect(T1.solution, solution.solution) annotation (Line(points={{82,42},{106,42},{106,-104},{84,-104},{84,-108},{68,-108},{68,-97.94}}, + color={127,127,0})); + connect(T2.solution, solution.solution) annotation (Line(points={{82,6},{106,6},{106,-104},{84,-104},{84,-108},{68,-108},{68,-97.94}}, + color={127,127,0})); + connect(substance.solution, solution.solution) annotation (Line(points={{70,-20},{106,-20},{106,-104},{84,-104},{84,-108},{68,-108},{68,-97.94}}, + color={127,127,0})); + connect(clock.y, O2_in_air.partialPressure) + annotation (Line(points={{-82,67},{-82,52}}, color={0,0,127})); + connect(O2_in_air.solution, solution.solution) annotation (Line(points={{-92,48},{-96,48},{-96,-56},{-66,-56},{-66,-104},{-30,-104},{-30,-108},{68,-108},{68,-97.94}}, + color={127,127,0})); + connect(O2_in_air.outlet, gasSolubility.inlet) annotation (Line( + points={{-82,32},{-82,20}}, + color={158,66,200}, + thickness=0.5)); + connect(R0.solution, solution.solution) + annotation (Line(points={{-30,82},{-30,110},{-66,110},{-66,-104},{-30,-104},{-30,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(R1.solution, solution.solution) + annotation (Line(points={{-30,42},{-66,42},{-66,-104},{-30,-104},{-30,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(R2.solution, solution.solution) annotation (Line(points={{-30,6},{-66,6},{-66,-104},{-30,-104},{-30,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(junctionT2_1.outlet, R1.inlet) annotation (Line( + points={{-18,52},{-26,52}}, + color={158,66,200}, + thickness=0.5)); + connect(R3.solution, solution.solution) + annotation (Line(points={{-30,-56},{-66,-56},{-66,-104},{-30,-104},{-30,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(R4.solution, solution.solution) annotation (Line(points={{-30,-92},{-30,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(T3.solution, solution.solution) + annotation (Line(points={{84,-56},{106,-56},{106,-104},{84,-104},{84,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(T4.solution, solution.solution) annotation (Line(points={{84,-92},{84,-108},{68,-108},{68,-97.94}}, color={127,127,0})); + connect(junctionT2.inletB, quaternaryForm.products[1]) annotation (Line( + points={{2,92},{10,92}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm.substrates[1], T0.outlet) annotation (Line( + points={{30,92},{64,92}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT2.inlet, T1.outlet) annotation (Line( + points={{58,52},{66,52}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm1.substrates[1], splitterT2.outletB) annotation (Line( + points={{30,52},{38,52}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionT2_1.inletB, quaternaryForm1.products[1]) annotation (Line( + points={{2,52},{10,52}}, + color={158,66,200}, + thickness=0.5)); + connect(R0.inlet, junctionT2.outlet) annotation (Line( + points={{-26,92},{-18,92}}, + color={158,66,200}, + thickness=0.5)); + connect(R2.inlet, junctionT2_2.outlet) annotation (Line( + points={{-26,16},{-18,16}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionT2_2.inletB, quaternaryForm2.products[1]) annotation (Line( + points={{2,16},{10,16}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm2.substrates[1], splitterT1.outletB) annotation (Line( + points={{30,16},{38,16}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT1.inlet, T2.outlet) annotation (Line( + points={{58,16},{66,16}}, + color={158,66,200}, + thickness=0.5)); + connect(R3.inlet, junctionT2_3.outlet) annotation (Line( + points={{-26,-46},{-18,-46}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionT2_3.inletB, quaternaryForm3.products[1]) annotation (Line( + points={{2,-46},{10,-46}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm3.substrates[1], splitterT3.outletB) annotation (Line( + points={{30,-46},{38,-46}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT3.inlet, T3.outlet) annotation (Line( + points={{58,-46},{68,-46}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm4.products[1], R4.inlet) annotation (Line( + points={{12,-82},{-26,-82}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm4.substrates[1], splitterT4.outletB) annotation (Line( + points={{32,-82},{40,-82}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT4.inlet, T4.outlet) annotation (Line( + points={{60,-82},{68,-82}}, + color={158,66,200}, + thickness=0.5)); + connect(R4.outlet, oxyR4.substrates[1]) annotation (Line( + points={{-46,-82},{-46,-80},{-52,-80}}, + color={158,66,200}, + thickness=0.5)); + connect(R3.outlet, oxyR3.substrates[1]) annotation (Line( + points={{-46,-46},{-54,-46},{-54,-36}}, + color={158,66,200}, + thickness=0.5)); + connect(R2.outlet, oxyR2.substrates[1]) annotation (Line( + points={{-46,16},{-46,18},{-54,18}}, + color={158,66,200}, + thickness=0.5)); + connect(R1.outlet, oxyR1.substrates[1]) annotation (Line( + points={{-46,52},{-54,52},{-54,56}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR1.products[1], junctionT2.inletA) annotation (Line( + points={{-54.25,76},{-54.25,78},{-8,78},{-8,82}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR2.products[1], junctionT2_1.inletA) annotation (Line( + points={{-54.25,38},{-8,38},{-8,42}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR3.products[1], junctionT2_2.inletA) annotation (Line( + points={{-54.25,-16},{-8,-16},{-8,6}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR4.products[1], junctionT2_3.inletA) annotation (Line( + points={{-52.25,-60},{-8,-60},{-8,-56}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT4.outletA, oxyT4.substrates[1]) annotation (Line( + points={{50,-72},{50,-64},{64,-64}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT3.outletA, oxyT3.substrates[1]) annotation (Line( + points={{48,-36},{48,-28},{64,-28}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT1.outletA, oxyT2.substrates[1]) annotation (Line( + points={{48,26},{48,34},{62,34}}, + color={158,66,200}, + thickness=0.5)); + connect(splitterT2.outletA, oxyT1.substrates[1]) annotation (Line( + points={{48,62},{48,72},{60,72}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT4.products[1], T3.inlet) annotation (Line( + points={{84,-64.25},{90,-64.25},{90,-46},{88,-46}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT3.products[1], T2.inlet) annotation (Line( + points={{84,-28.25},{90,-28.25},{90,16},{86,16}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT2.products[1], T1.inlet) annotation (Line( + points={{82,33.75},{90,33.75},{90,52},{86,52}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT1.products[1], T0.inlet) annotation (Line( + points={{80,71.75},{90,71.75},{90,92},{84,92}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionN.outlet, oxygen_unbound.inlet) annotation (Line( + points={{-92,-16},{-92,-46},{-90,-46}}, + color={158,66,200}, + thickness=0.5)); + connect(O2_in_air.solution, oxygen_unbound.solution) annotation (Line(points={{-92,48},{-96,48},{-96,-56},{-86,-56}}, color={127,127,0})); + connect(gasSolubility.outlet, junctionN.inlets[1]) annotation (Line( + points={{-82,0},{-72,0},{-72,-15.1111}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR4.products[2], junctionN.inlets[2]) + annotation (Line( + points={{-51.75,-60},{-64,-60},{-64,-15.3333},{-72,-15.3333}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR3.products[2], junctionN.inlets[3]) + annotation (Line( + points={{-53.75,-16},{-60,-16},{-60,-15.5556},{-72,-15.5556}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyR2.products[2], junctionN.inlets[4]) + annotation (Line( + points={{-53.75,38},{-64,38},{-64,-15.7778},{-72,-15.7778}}, + color={158,66,200}, + thickness=0.5)); + connect(junctionN.inlets[5], oxyR1.products[2]) + annotation (Line( + points={{-72,-16},{-64,-16},{-64,78},{-53.75,78},{-53.75,76}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT4.products[2], junctionN.inlets[6]) + annotation (Line( + points={{84,-63.75},{100,-63.75},{100,-110},{-72,-110},{-72,-16.2222}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT3.products[2], junctionN.inlets[7]) + annotation (Line( + points={{84,-27.75},{100,-27.75},{100,-110},{-72,-110},{-72,-16.4444}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT2.products[2], junctionN.inlets[8]) + annotation (Line( + points={{82,34.25},{100,34.25},{100,-110},{-72,-110},{-72,-16.6667}}, + color={158,66,200}, + thickness=0.5)); + connect(oxyT1.products[2], junctionN.inlets[9]) + annotation (Line( + points={{80,72.25},{100,72.25},{100,-110},{-72,-110},{-72,-16.8889}}, + color={158,66,200}, + thickness=0.5)); + annotation ( Documentation(info=" +

To understand the model is necessary to study the principles of MWC allosteric transitions first published by

+

[1] Monod,Wyman,Changeux (1965). "On the nature of allosteric transitions: a plausible model." Journal of molecular biology 12(1): 88-118.

+


In short it is about binding oxygen to hemoglobin.

+

Oxgen are driven by its partial pressure using clock source - from very little pressure to pressure of 10kPa.

+

(Partial pressure of oxygen in air is the air pressure multiplied by the fraction of the oxygen in air.)

+

Hemoglobin was observed (by Perutz) in two structuraly different forms R and T.

+

These forms are represented by blocks T0..T4 and R0..R4, where the suffexed index means the number of oxygen bounded to the form.

+


In equilibrated model can be four chemical reactions removed and the results will be the same, but dynamics will change a lot. ;)

+

If you remove the quaternaryForm1,quaternaryForm2,quaternaryForm3,quaternaryForm4 then the model in equilibrium will be exactly the same as in MWC article.

+


Parameters was fitted to data of Severinghaus article from 1979. (For example at pO2=26mmHg is oxygen saturation sO2 = 48.27 %).

+", revisions=" +

2013-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"), experiment(StopTime=10000, __Dymola_Algorithm="Dassl")); + end Allosteric_Hemoglobin_MWC; + + model Allosteric_Hemoglobin2_MWC + "Monod,Wyman,Changeux (1965) - The same allosteric hemoglobin model as Allosteric_Hemoglobin_MWC implemented by Speciation blocks" + extends Modelica.Icons.Example; + + constant Modelica.Units.SI.AmountOfSubstance THb=0.001 + "Total amount of hemoglobin"; + + constant Modelica.Units.SI.Temperature T=298.15 "Base Temperature"; + constant Real RT=Modelica.Constants.R*T; + + // constant Modelica.SIunits.AmountOfSubstance AmountOfSolutionIn1L = 38.7 + // "Amount of solution used for molarity to mole fraction conversion"; + constant Modelica.Units.SI.Volume OneLiter=0.001; + + parameter Real L=7.0529*10^6 + "=[T0]/[R0] .. dissociation constant of relaxed <-> tensed change of deoxyhemoglobin tetramer"; + parameter Real c=0.00431555 + "=KR/KT .. ration between oxygen affinities of relaxed vs. tensed subunit"; + parameter Modelica.Units.SI.Concentration KR=0.000671946*(55.508/ + 38.7) "oxygen dissociation on relaxed(R) hemoglobin subunit"; + //*7.875647668393782383419689119171e-5 + //10.500001495896 7.8756465463794e-05 + parameter Modelica.Units.SI.Concentration KT=KR/c + "oxygen dissociation on tensed(T) hemoglobin subunit"; + + parameter Modelica.Units.SI.MoleFraction KRx=KR*OneLiter; + //AmountOfSolutionIn1L; + parameter Modelica.Units.SI.MoleFraction KTx=KT*OneLiter; + //AmountOfSolutionIn1L; + parameter Modelica.Units.SI.ChemicalPotential DfG_O2=-RT*log(0.0013); + parameter Modelica.Units.SI.ChemicalPotential DfG_uR=0; + parameter Modelica.Units.SI.ChemicalPotential DfG_uRO2=DfG_uR + + DfG_O2 + RT*log(KRx); + parameter Modelica.Units.SI.ChemicalPotential DfG_uT=0; + parameter Modelica.Units.SI.ChemicalPotential DfG_uTO2=DfG_uT + + DfG_O2 + RT*log(KTx); + parameter Modelica.Units.SI.ChemicalPotential DfG_tT=0; + parameter Modelica.Units.SI.ChemicalPotential DfG_tR=DfG_tT + RT* + log(L); + + parameter Real KC = 1e-6 "Slow down factor"; + //0.000001 + Chemical.Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + + Chemical.Processes.Reaction quaternaryForm( + nS=1, + nP=1, + KC=KC) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={22,-48}))); + Processes.SpeciationIn R0_in_R(NumberOfSubunits=4) annotation (Placement(transformation(extent={{-46,-48},{-26,-28}}))); + // AmountOfSubstance_start=4e-11) + Processes.SpeciationOut T0_in_T(NumberOfSubunits=4) annotation (Placement(transformation(extent={{74,-48},{54,-28}}))); + // AmountOfSubstance_start=totalAmountOfHemoglobin) + Chemical.Boundaries.Substance OxyRHm[4]( + each useInlet=true, + each useOutlet=false, + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + each substanceData(DfG=DfG_O2 + RT*log(KRx) + DfG_tR/4), + each use_mass_start=false, + each amountOfSubstance_start=2e-12) "Oxygenated subunit in R structure of hemoglobin tetramer" + annotation (Placement(transformation(extent={{-76,-20},{-96,0}}))); + + Chemical.Processes.Reaction oxygenation_R[4]( + each nS=2, each nP=1, each KC=KC) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={-52,-10}))); + Chemical.Boundaries.Substance DeoxyRHm[4]( + each useInlet=true, + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + each substanceData(DfG=DfG_tR/4), + each use_mass_start=false, + each amountOfSubstance_start=1.471e-10) + "Deoxygenated subunit in R structure of hemoglobin tetramer" + annotation (Placement(transformation(extent={{-8,-20},{-28,0}}))); + + Chemical.Boundaries.Substance OxyTHm[4]( + each useInlet=true, + each useOutlet=false, + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + each substanceData(DfG=DfG_O2 + RT*log(KTx) + DfG_tT/4), + each use_mass_start=false, + each amountOfSubstance_start=5e-8) "Oxygenated subunit in T structure of hemoglobin tetramer" + annotation (Placement(transformation(extent={{28,-16},{8,4}}))); + + Chemical.Processes.Reaction oxygenation_T[4]( + each nS=2, each nP=1, + each KC=KC) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, + rotation=180, + origin={40,-8}))); + Chemical.Boundaries.Substance DeoxyTHm[4]( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + each substanceData(DfG=DfG_tT/4), + each use_mass_start=false, + each amountOfSubstance_start=1e-3) "Deoxygenated subunit in T structure of hemoglobin tetramer" + annotation (Placement(transformation(extent={{106,-18},{86,2}}))); + + Chemical.Boundaries.Substance oxygen_unbound( + useInlet=true, + useOutlet=true, + substanceData(DfG=DfG_O2), + use_mass_start=false, + amountOfSubstance_start=2e-9) annotation (Placement(transformation(extent={{2,34},{22,54}}))); + Modelica.Blocks.Sources.ContinuousClock clock(offset=1) annotation ( + Placement(transformation(extent={{-82,70},{-62,90}}))); + Boundaries.ExternalIdealGasSubstance oxygen_in_air(usePartialPressureInput=true) + annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=0, + origin={-36,80}))); + Chemical.Processes.GasSolubility partialPressure1(KC=KC) annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-14,62}))); + + Real sO2 "Hemoglobin oxygen saturation"; + Boundaries.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{32,-92},{52,-72}}))); + Topology.SplitterT2 sT2[4] annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=180, + origin={66,-8}))); + Topology.SplitterN uO2(N=8) annotation (Placement(transformation(extent={{38,34},{58,54}}))); + inner DropOfCommons dropOfCommons(L=1e-5) annotation (Placement(transformation(extent={{56,68},{82,92}}))); + equation + sO2 = (sum(OxyRHm.x) + sum(OxyTHm.x)) / + (sum(DeoxyRHm.x) + sum(DeoxyTHm.x) + sum(OxyRHm.x) + sum(OxyTHm.x)); + + connect(clock.y, oxygen_in_air.partialPressure) annotation (Line( + points={{-61,80},{-46,80}}, + color={0,0,127})); + + for i in 1:4 loop + + connect(oxygenation_T[i].substrates[2], uO2.outlets[i]) annotation (Line( + points={{50,-8.25},{58,-8.25},{58,44}}, + color={107,45,134})); + connect(oxygenation_R[i].substrates[2], uO2.outlets[i+4]) annotation (Line( + points={{-42,-10.25},{-38,-10.25},{-38,20},{58,20},{58,44}}, + color={107,45,134})); + + connect(R0_in_R.subunitSolution, DeoxyRHm[i].solution) annotation (Line( + points={{-32,-32},{-32,-22},{-12,-22},{-12,-20}}, + color={127,127,0})); + connect(R0_in_R.subunitSolution, OxyRHm[i].solution) annotation (Line( + points={{-32,-32},{-32,-22},{-80,-22},{-80,-20}}, + color={127,127,0})); + connect(OxyTHm[i].solution, T0_in_T.subunitSolution) annotation (Line( + points={{24,-16},{24,-22},{60,-22},{60,-32}}, + color={127,127,0})); + connect(DeoxyTHm[i].solution, T0_in_T.subunitSolution) annotation (Line( + points={{102,-18},{102,-22},{60,-22},{60,-32}}, + color={127,127,0})); + end for; + + connect(R0_in_R.solution, solution.solution) annotation (Line( + points={{-42,-48},{0,-48},{0,-98},{60,-98}}, + color={127,127,0})); + connect(T0_in_T.solution, solution.solution) annotation (Line( + points={{70,-48},{104,-48},{104,-104},{60,-104},{60,-98}}, + color={127,127,0})); + connect(oxygen_unbound.solution, solution.solution) annotation (Line(points={{6,34},{6,-100},{104,-100},{104,-104},{60,-104},{60,-98}}, + color={127,127,0})); + connect(solution.solution, H2O.solution) annotation (Line( + points={{60,-98},{36,-98},{36,-92}}, + color={127,127,0})); + + connect(T0_in_T.outlet, quaternaryForm.substrates[1]) annotation (Line( + points={{54,-48},{32,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(quaternaryForm.products[1], R0_in_R.inlet) annotation (Line( + points={{12,-48},{-26,-48}}, + color={158,66,200}, + thickness=0.5)); + connect(oxygen_in_air.outlet, partialPressure1.inlet) annotation (Line( + points={{-26,80},{-22,80},{-22,72},{-14,72}}, + color={158,66,200}, + thickness=0.5)); + connect(partialPressure1.outlet, oxygen_unbound.inlet) + annotation (Line( + points={{-14,52},{-14,42},{2,42},{2,44}}, + color={158,66,200}, + thickness=0.5)); + connect(R0_in_R.subunits, DeoxyRHm.inlet) + annotation (Line( + points={{-39,-27.8},{-4,-27.8},{-4,-10},{-8,-10}}, + color={158,66,200}, + thickness=0.5)); + connect(oxygenation_R.substrates[1], DeoxyRHm.outlet) annotation (Line( + points={{-42,-9.75},{-36,-9.75},{-36,-10},{-28,-10}}, + color={158,66,200}, + thickness=0.5)); + connect(oxygenation_R.products[1], OxyRHm.inlet) annotation (Line( + points={{-62,-10},{-76,-10}}, + color={158,66,200}, + thickness=0.5)); + connect(oxygenation_T.products[1], OxyTHm.inlet) annotation (Line( + points={{30,-8},{30,-6},{28,-6}}, + color={158,66,200}, + thickness=0.5)); + connect(oxygen_in_air.solution, solution.solution) annotation (Line(points={{-42,70},{-42,46},{-98,46},{-98,-156},{60,-156},{60,-98}}, color={127,127,0})); + connect(DeoxyTHm.outlet, sT2.inlet) annotation (Line( + points={{86,-8},{76,-8}}, + color={158,66,200}, + thickness=0.5)); + connect(sT2.outletA, T0_in_T.subunits) annotation (Line( + points={{66,-18},{66,-22.9},{67,-22.9},{67,-27.8}}, + color={158,66,200}, + thickness=0.5)); + connect(sT2.outletB, oxygenation_T.substrates[1]) annotation (Line( + points={{56,-8},{54,-8},{54,-7.75},{50,-7.75}}, + color={158,66,200}, + thickness=0.5)); + connect(oxygen_unbound.outlet, uO2.inlet) annotation (Line( + points={{22,44},{38,44}}, + color={158,66,200}, + thickness=0.5)); + annotation ( experiment(StopTime=15000), + Documentation(revisions=" +

2013-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+", info=" +


To understand the model is necessary to study the principles of MWC allosteric transitions first published by

+

[1] Monod,Wyman,Changeux (1965). "On the nature of allosteric transitions: a plausible model." Journal of molecular biology 12(1): 88-118.

+


In short it is about binding oxygen to hemoglobin.

+

Oxgen are driven by its partial pressure using clock source - from very little pressure to pressure of 10kPa.

+

(Partial pressure of oxygen in air is the air pressure multiplied by the fraction of the oxygen in air.)

+

Hemoglobin was observed (by Perutz) in two structuraly different forms R and T.

+

These forms are represented by blocks T0..T4 and R0..R4, where the suffexed index means the number of oxygen bounded to the form.

+


In equilibrated model can be four chemical reactions removed and the results will be the same, but dynamics will change a lot. ;)

+

If you remove the quaternaryForm1,quaternaryForm2,quaternaryForm3,quaternaryForm4 then the model in equilibrium will be exactly the same as in MWC article.

+


Parameters was fitted to data of Severinghaus article from 1979. (For example at pO2=26mmHg is oxygen saturation sO2 = 48.27 %).

+")); + end Allosteric_Hemoglobin2_MWC; + + end Hemoglobin; + + package CheckSubstancesData + model SimpleReaction + "The simple chemical reaction A<->B with equilibrium B/A = 2" + extends Modelica.Icons.Example; + + constant Real K = 2 "Dissociation constant of the reaction"; + + constant Modelica.Units.SI.Temperature T_25degC=298.15 + "Temperature"; + constant Real R = Modelica.Constants.R "Gas constant"; + + Chemical.Sensors.DissociationCoefficient dissociationCoefficient(nS=1, nP=1) annotation (Placement(transformation(extent={{-10,-10},{10,10}}))); + Chemical.Obsolete.Sources.PureSubstance A(redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, substanceData(DfG=0)) + annotation (Placement(transformation(extent={{-56,-10},{-36,10}}))); + Chemical.Obsolete.Sources.PureSubstance B(redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, substanceData(DfG=-R*T_25degC*log(K))) + annotation (Placement(transformation(extent={{60,-10},{40,10}}))); + inner Modelica.Fluid.System system(p_ambient=100000, T_ambient=298.15) + annotation (Placement(transformation(extent={{-58,62},{-38,82}}))); + equation + connect(A.port_a, dissociationCoefficient.substrates[1]) + annotation (Line(points={{-36,0},{-10,0}}, color={158,66,200})); + connect(dissociationCoefficient.products[1], B.port_a) + annotation (Line(points={{10,0},{40,0}}, color={158,66,200})); + annotation (Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment(StopTime=0.001)); + end SimpleReaction; + + model SimpleReaction2 + "The simple chemical reaction A+B<->C with equilibrium [C]/([A]*[B]) = 2, where [A] is molar concentration of A in water" + extends Modelica.Icons.Example; + + constant Real Kb(unit="kg/mol") = 2 + "Molarity based dissociation constant of the reaction with one more reactant"; + + constant Real Kx(unit="1") = Kb*55.508 + "Mole fraction based dissociation constant of the reaction with one more reactant in the pure water"; + + constant Modelica.Units.SI.Temperature T_25degC=298.15 + "Temperature"; + constant Real R = Modelica.Constants.R "Gas constant"; + + Chemical.Obsolete.Sources.PureSubstance A annotation (Placement(transformation(extent={{-34,2},{-14,22}}))); + Chemical.Sensors.DissociationCoefficient reaction(nS=2, nP=1) annotation (Placement(transformation(extent={{4,-8},{24,12}}))); + Chemical.Obsolete.Sources.PureSubstance B annotation (Placement(transformation(extent={{-34,-24},{-14,-4}}))); + Chemical.Obsolete.Sources.PureSubstance C(substanceData(DfG=-R*T_25degC*log(Kx))) annotation (Placement(transformation(extent={{68,-8},{48,12}}))); + + equation + + connect(A.port_a, reaction.substrates[1]) annotation (Line(points={ + {-14,12},{-4,12},{-4,1.5},{4,1.5}}, color={158,66,200})); + connect(B.port_a, reaction.substrates[2]) annotation (Line(points={ + {-14,-14},{-4,-14},{-4,2.5},{4,2.5}}, color={158,66,200})); + connect(reaction.products[1], C.port_a) + annotation (Line(points={{24,2},{48,2}}, color={158,66,200})); + annotation ( Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment(StopTime=0.001)); + end SimpleReaction2; + + model SimpleReaction2_Get_DfG + "The simple chemical reaction A+B<->C with equilibrium [C]/([A]*[B]) = 2, where [A] is molar concentration of A in water" + extends Modelica.Icons.Example; + + Chemical.Obsolete.Sources.PureSubstance A annotation (Placement(transformation(extent={{-28,42},{-8,62}}))); + Chemical.Sensors.DissociationCoefficient reaction(nP=1, nS=2) annotation (Placement(transformation(extent={{10,32},{30,52}}))); + Chemical.Obsolete.Sources.PureSubstance B annotation (Placement(transformation(extent={{-28,16},{-8,36}}))); + + Modelica.Blocks.Math.InverseBlockConstraints inverseBlockConstraints + annotation (Placement(transformation(extent={{-42,-80},{82,80}}))); + Chemical.Obsolete.Sources.ExternalElectroChemicalPotential C(usePotentialInput=true) annotation (Placement(transformation(extent={{60,32},{40,52}}))); + Modelica.Blocks.Sources.Constant K(k=2*55.508) + annotation (Placement(transformation(extent={{-92,-10},{-72,10}}))); + equation + + connect(reaction.DissociationCoefficient_MoleFractionBased, + inverseBlockConstraints.u2) annotation (Line( + points={{20,34},{20,0},{-29.6,0}}, + color={0,0,127})); + connect(C.uInput, inverseBlockConstraints.y2) annotation (Line( + points={{60,42},{70,42},{70,24},{46,24},{46,0},{72.7,0}}, + color={0,0,127})); + connect(inverseBlockConstraints.u1, K.y) annotation (Line( + points={{-48.2,0},{-71,0}}, + color={0,0,127})); + connect(reaction.products[1], C.port_a) + annotation (Line(points={{30,42},{40,42}}, color={158,66,200})); + connect(A.port_a, reaction.substrates[1]) annotation (Line(points={ + {-8,52},{-8,42},{10,42},{10,41.5}}, color={158,66,200})); + connect(B.port_a, reaction.substrates[2]) annotation (Line(points={ + {-8,26},{-8,40},{10,40},{10,42.5}}, color={158,66,200})); + annotation ( Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+"),experiment(StopTime=0.001)); + end SimpleReaction2_Get_DfG; + + model StandardElectrochemicalCell + "Hypothetical experiment of pure substances reaction to define the standard electrochemical cell potential " + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-40},{-46,68}}))); + + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{60,-40},{96,70}}))); + + Chemical.Obsolete.Sources.PureSubstance Ag(substanceData=Chemical.Substances.Silver_solid()) + annotation (Placement(transformation(extent={{-80,-28},{-60,-8}}))); + Chemical.Obsolete.Sources.PureSubstance Cl(substanceData=Chemical.Substances.Chloride_aqueous()) + annotation (Placement(transformation(extent={{-8,-36},{-28,-16}}))); + Chemical.Obsolete.Sources.PureSubstance AgCl(substanceData=Chemical.Substances.SilverChloride_solid()) + annotation (Placement(transformation(extent={{-80,12},{-60,32}}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance H2( + substanceData=Chemical.Substances.Hydrogen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); + Chemical.Obsolete.Sources.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) + annotation (Placement(transformation(extent={{18,-36},{38,-16}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,64},{14,84}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + nP=2, + p={2,2}, + nS=1) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={52,6}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1(nS=2, nP=2) + annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-40,6}))); + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{86,-26},{66,-6}}))); + + equation + connect(Ag.port_a, electrodeReaction1.substrates[1]) annotation (Line( + points={{-60,-18},{-42,-18},{-42,-4},{-38,-4}}, + color={158,66,200}, + thickness=1)); + connect(Cl.port_a, electrodeReaction1.substrates[2]) annotation (Line( + points={{-28,-26},{-42,-26},{-42,-4}}, + color={158,66,200}, + thickness=1)); + connect(AgCl.port_a, electrodeReaction1.products[1]) annotation (Line( + points={{-60,22},{-38,22},{-38,16}}, + color={158,66,200}, + thickness=1)); + connect(H.port_a, electrodeReaction.products[1]) annotation (Line( + points={{38,-26},{50,-26},{50,-4}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction.products[2], electrone1.port_a) annotation (Line( + points={{54,-4},{54,-16},{66,-16}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction1.products[2], electrone.port_a) annotation (Line( + points={{-42,16},{-42,50},{-60,50}}, + color={158,66,200}, + thickness=1)); + connect(electrone.pin, voltageSensor.p) annotation (Line( + points={{-80,50},{-86,50},{-86,74},{-6,74}}, + color={0,0,255})); + connect(electrone1.pin, voltageSensor.n) annotation (Line( + points={{86,-16},{90,-16},{90,74},{14,74}}, + color={0,0,255})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{82,-26},{80,-26},{80,-38.9},{88.8,-38.9}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-76,40},{-88,40},{-88,-38.92},{-54.8,-38.92}}, + color={127,127,0})); + connect(H2.port_a, electrodeReaction.substrates[1]) annotation (Line( + points={{44,42},{52,42},{52,16}}, color={158,66,200})); + annotation ( + experiment(StopTime=1), Documentation(info= + " +

Hypothetical experiment of pure substances reaction to define the standard electrochemical cell potential

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end StandardElectrochemicalCell; + + model StandardLeadAcidPotential + "Standard potential of the lead acid battery" + extends Modelica.Icons.Example; + + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{54,-46},{92,62}}))); + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-94,-50},{-56,58}}))); + + Chemical.Obsolete.Sources.PureSubstance Pb(substanceData=Chemical.Substances.Lead_solid()) + annotation (Placement(transformation(extent={{84,-34},{64,-14}}))); + Chemical.Obsolete.Sources.PureSubstance HSO4(substanceData=Chemical.Substances.HydrogenSulfate_aqueous()) + annotation (Placement(transformation(extent={{-22,-58},{-2,-38}}))); + Chemical.Obsolete.Sources.PureSubstance PbSO4_(substanceData=Chemical.Substances.LeadSulfate_solid()) + annotation (Placement(transformation(extent={{84,4},{64,24}}))); + Chemical.Obsolete.Sources.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) + annotation (Placement(transformation(extent={{6,-28},{26,-8}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,60},{14,80}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + nP=2, + nS=4, + s={1,1,3,2}, + p={1,2}) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-42,14}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + nS=2, + nP=3, + p={1,1,2}) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=90, + origin={44,14}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{84,32},{64,52}}))); + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-86,-12},{-66,8}}))); + Chemical.Obsolete.Sources.PureSubstance PbO2(substanceData=Chemical.Substances.LeadDioxide_solid()) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-74,-30}))); + Chemical.Obsolete.Sources.PureSubstance H2O(substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-2,-10},{-22,10}}))); + Chemical.Obsolete.Sources.PureSubstance PbSO4(substanceData=Chemical.Substances.LeadSulfate_solid()) + annotation (Placement(transformation(extent={{-10,-10},{10,10}}, origin={-74,32}))); + + equation + connect(Pb.port_a, electrodeReaction1.substrates[1]) annotation (Line( + points={{64,-24},{45.5,-24},{45.5,4},{42,4}}, + color={158,66,200}, + thickness=1)); + connect(HSO4.port_a, electrodeReaction1.substrates[2]) annotation (Line( + points={{-2,-48},{44,-48},{44,4},{46,4}}, + color={158,66,200}, + thickness=1)); + connect(PbSO4_.port_a, electrodeReaction1.products[1]) annotation (Line( + points={{64,14},{56,14},{56,28},{46,28},{46,24},{41.3333,24}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction.products[1], PbSO4.port_a) annotation (Line( + points={{-40,24},{-40,32},{-64,32}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction.products[2], H2O.port_a) annotation (Line( + points={{-44,24},{-40,24},{-40,32},{-34,32},{-34,0},{-22,0}}, + color={158,66,200}, + thickness=1)); + connect(PbO2.port_a, electrodeReaction.substrates[1]) annotation (Line( + points={{-64,-30},{-42,-30},{-42,4},{-39,4}}, + color={158,66,200}, + thickness=1)); + connect(HSO4.port_a, electrodeReaction.substrates[2]) annotation (Line( + points={{-2,-48},{-40,-48},{-40,4},{-41,4}}, + color={158,66,200}, + thickness=1)); + connect(H.port_a, electrodeReaction.substrates[3]) annotation (Line( + points={{26,-18},{-38,-18},{-38,4},{-43,4}}, + color={158,66,200}, + thickness=1)); + connect(electrone1.port_a, electrodeReaction.substrates[4]) annotation (Line( + points={{-66,-2},{-44,-2},{-44,4},{-45,4}}, + color={158,66,200}, + thickness=1)); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line( + points={{26,-18},{32,-18},{32,32},{42,32},{42,24},{44,24}}, + color={158,66,200}, + thickness=1)); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation (Line( + points={{64,42},{44,42},{44,24},{46.6667,24}}, + color={158,66,200}, + thickness=1)); + connect(electrone1.pin, voltageSensor.p) annotation (Line( + points={{-86,-2},{-98,-2},{-98,70},{-6,70}}, + color={0,0,255})); + connect(electrone.pin, voltageSensor.n) annotation (Line( + points={{84,42},{96,42},{96,70},{14,70}}, + color={0,0,255})); + connect(electrone1.solution, cathode.solution) annotation (Line( + points={{-82,-12},{-82,-48.92},{-63.6,-48.92}}, + color={127,127,0})); + connect(electrone.solution, anode.solution) annotation (Line( + points={{80,32},{80,-44.92},{84.4,-44.92}}, + color={127,127,0})); + annotation ( + experiment(StopTime=100), Documentation(revisions= + " +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end StandardLeadAcidPotential; + + model StandardElectrochemicalCell2 + "Hypothetical experiment of pure substances reaction to define the standard electrochemical cell potential" + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-40},{-46,68}}))); + + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{60,-40},{96,70}}))); + + Chemical.Obsolete.Sources.PureSubstance H2O(substanceData=Chemical.Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-8,-36},{-28,-16}}))); + Chemical.Obsolete.Sources.PureSubstance O2(redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, substanceData=Chemical.Substances.Oxygen_gas()) + annotation (Placement(transformation(extent={{-80,12},{-60,32}}))); + Chemical.Obsolete.Sources.ExternalIdealGasSubstance H2( + substanceData=Chemical.Substances.Hydrogen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); + Chemical.Obsolete.Sources.PureSubstance H(substanceData=Chemical.Substances.Proton_aqueous()) + annotation (Placement(transformation(extent={{18,-36},{38,-16}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,64},{14,84}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + nP=2, + p={2,2}, + nS=1) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={52,6}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + s={4}, + p={2,8,8}, + nS=1, + nP=3) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-40,6}))); + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{86,-26},{66,-6}}))); + + equation + connect(H2O.port_a, electrodeReaction1.substrates[1]) annotation (Line( + points={{-28,-26},{-40,-26},{-40,-4}}, + color={158,66,200}, + thickness=1)); + connect(H.port_a, electrodeReaction.products[1]) annotation (Line( + points={{38,-26},{50,-26},{50,-4}}, + color={158,66,200}, + thickness=1)); + connect(electrodeReaction.products[2], electrone1.port_a) annotation (Line( + points={{54,-4},{54,-16},{66,-16}}, + color={158,66,200}, + thickness=1)); + connect(electrone.pin, voltageSensor.p) annotation (Line( + points={{-80,50},{-86,50},{-86,74},{-6,74}}, + color={0,0,255})); + connect(electrone1.pin, voltageSensor.n) annotation (Line( + points={{86,-16},{90,-16},{90,74},{14,74}}, + color={0,0,255})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{82,-26},{80,-26},{80,-38.9},{88.8,-38.9}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-76,40},{-88,40},{-88,-38.92},{-54.8,-38.92}}, + color={127,127,0})); + connect(H2.port_a, electrodeReaction.substrates[1]) annotation (Line( + points={{44,42},{52,42},{52,16}}, color={158,66,200})); + connect(O2.port_a, electrodeReaction1.products[1]) annotation (Line( + points={{-60,22},{-34,22},{-34,16},{-37.3333,16}}, color={158,66, + 200})); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line(points= + {{38,-26},{12,-26},{12,30},{-40,30},{-40,16}}, color={158,66,200})); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation ( + Line(points={{-60,50},{-42,50},{-42,16},{-42.6667,16}}, color={158,66, + 200})); + annotation ( + experiment(StopTime=1), Documentation(info= + " +

Hypothetical experiment of pure substances reaction to define the standard electrochemical cell potential

+", revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end StandardElectrochemicalCell2; + end CheckSubstancesData; + + model WaterElectrolysis "Water electrolysis" + extends Modelica.Icons.Example; + Chemical.Obsolete.Components.Substance O2_gas( + substanceData=Chemical.Substances.Oxygen_gas(), + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + use_mass_start=false, + amountOfSubstance_start=0.001) annotation (Placement(transformation(extent={{-22,-6},{-2,14}}))); + + Chemical.Obsolete.Components.Substance H2_gas( + redeclare package stateOfMatter = Chemical.Interfaces.IdealGas, + substanceData=Chemical.Substances.Hydrogen_gas(), + use_mass_start=false, + amountOfSubstance_start=0.001) annotation (Placement(transformation(extent={{16,-6},{36,14}}))); + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{58,-78},{92,30}}))); + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-80},{-56,28}}))); + Chemical.Solution water(temperature_start=310.15) annotation (Placement(transformation(extent={{-28,-80},{18,-46}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-42,70},{-22,90}}))); + Chemical.Obsolete.Components.Reaction reaction( + nS=2, + s={2,4}, + nP=3, + p={2,1,4}) annotation (Placement(transformation( + extent={{11,11},{-11,-11}}, + rotation=180, + origin={-23,-31}))); + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{84,-38},{64,-18}}))); + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{-84,-34},{-64,-14}}))); + Modelica.Electrical.Analog.Basic.Resistor resistor(R=1) + annotation (Placement(transformation(extent={{-36,38},{-16,58}}))); + Modelica.Electrical.Analog.Sensors.CurrentSensor currentSensor + annotation (Placement(transformation(extent={{-66,38},{-46,58}}))); + Chemical.Solution air(redeclare package stateOfMatter = + Chemical.Interfaces.IdealGas) annotation (Placement(transformation(extent={{-40,-16},{50,26}}))); + Modelica.Electrical.Analog.Sources.ConstantVoltage constantVoltage(V=12) + annotation (Placement(transformation(extent={{18,38},{-2,58}}))); + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{38,26},{58,46}}))); + Obsolete.Components.Substance liquidWater(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-14,-72},{6,-52}}))); + equation + connect(electrone1.pin,voltageSensor. p) annotation (Line( + points={{-84,-24},{-92,-24},{-92,48},{-74,48},{-74,80},{-42,80}}, + color={0,0,255})); + connect(electrone.pin,voltageSensor. n) annotation (Line( + points={{84,-28},{84,48},{60,48},{60,80},{-22,80}}, + color={0,0,255})); + connect(electrone.solution,anode. solution) annotation (Line( + points={{80,-38},{80,-76.92},{85.2,-76.92}}, + color={127,127,0})); + connect(electrone1.pin,currentSensor. p) annotation (Line( + points={{-84,-24},{-92,-24},{-92,48},{-66,48}}, + color={0,0,255})); + connect(currentSensor.n,resistor. p) annotation (Line( + points={{-46,48},{-36,48}}, + color={0,0,255})); + connect(electrone1.solution,cathode. solution) annotation (Line( + points={{-80,-34},{-80,-66},{-74,-66},{-74,-78.92},{-62.8,-78.92}}, + color={127,127,0})); + connect(O2_gas.solution, air.solution) annotation (Line(points={{-18,-6},{-16,-6}, + {-16,-15.58},{32,-15.58}}, color={127,127,0})); + connect(H2_gas.solution, air.solution) annotation (Line(points={{20,-6},{20,-15.58}, + {32,-15.58}}, color={127,127,0})); + connect(electrone1.port_a, reaction.substrates[2]) annotation (Line(points={{-64,-24}, + {-48,-24},{-48,-33.2},{-34,-33.2}}, color={158,66,200})); + connect(H2_gas.port_a, reaction.products[1]) annotation (Line(points={{36,4},{42,4}, + {42,-34},{-12,-34},{-12,-28.0667}}, color={158,66,200})); + connect(O2_gas.port_a, reaction.products[2]) annotation (Line(points={{-2,4},{ + 2,4},{2,-31},{-12,-31}}, color={158,66,200})); + connect(electrone.port_a, reaction.products[3]) annotation (Line(points={{64,-28}, + {26,-28},{26,-33.9333},{-12,-33.9333}}, color={158,66,200})); + connect(constantVoltage.p, voltageSensor.n) annotation (Line(points={{18,48},{ + 60,48},{60,80},{-22,80}}, color={0,0,255})); + connect(resistor.n, constantVoltage.n) + annotation (Line(points={{-16,48},{-2,48}}, color={0,0,255})); + connect(constantVoltage.p, ground.p) + annotation (Line(points={{18,48},{48,48},{48,46}}, color={0,0,255})); + connect(liquidWater.solution, water.solution) annotation (Line(points={{-10,-72},{ + -10,-79.66},{8.8,-79.66}}, color={127,127,0})); + connect(liquidWater.port_a, reaction.substrates[1]) annotation (Line(points={{6,-62}, + {-48,-62},{-48,-28.8},{-34,-28.8}}, color={158,66,200})); + annotation ( experiment(StopTime=1), Documentation(info=" +

The water ecectrolysis:

+

2 H2O +  4 e-(catode) <-> 2 H2 + O2 +  4 e-(anode) 

+")); + end WaterElectrolysis; + + model H2O_ElectrochemicalCell + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-88,-44},{-46,72}}))); + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{62,-50},{96,50}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-30,-60},{38,6}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance H2( + substanceData=Chemical.Substances.Hydrogen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{24,32},{44,52}}))); + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-6,-22},{14,-2}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,64},{14,84}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + p={2,2}, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={52,6}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + s={4}, + p={2,8,8}, + nS=1, + nP=3) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-40,0}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{62,54},{82,74}}))); + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-6,-54},{14,-34}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); + equation + connect(H.solution, solution1.solution) annotation (Line(points={{-2,-22},{ + -2,-30},{24.4,-30},{24.4,-59.34}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-74,32},{-74,-18},{-64,-18},{-64,-42.84},{-54.4,-42.84}}, + color={127,127,0})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{84,-26},{84,-49},{89.2,-49}}, + color={127,127,0})); + connect(voltageSensor.p, electrone.pin) annotation (Line( + points={{-6,74},{-96,74},{-96,42},{-78,42}}, + color={0,0,255})); + connect(voltageSensor.n, electrone1.pin) annotation (Line( + points={{14,74},{92,74},{92,-16},{88,-16}}, + color={0,0,255})); + connect(electrone1.pin, ground.p) annotation (Line( + points={{88,-16},{92,-16},{92,74},{72,74}}, + color={0,0,255})); + connect(H2O.solution, solution1.solution) annotation (Line(points={{-2,-54}, + {-2,-59.34},{24.4,-59.34}}, color={127,127,0})); + connect(H2.port_a, electrodeReaction.substrates[1]) + annotation (Line(points={{44,42},{52,42},{52,16}}, color={158,66,200})); + connect(electrodeReaction1.substrates[1], H2O.port_a) annotation (Line( + points={{-40,-10},{-40,-44},{14,-44}}, color={158,66,200})); + connect(O2_.port_a, electrodeReaction1.products[1]) annotation (Line(points={{-26,42}, + {-38,42},{-38,10},{-37.3333,10}}, color={158,66,200})); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line(points={ + {14,-12},{20,-12},{20,20},{-40,20},{-40,10}}, color={158,66,200})); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation (Line( + points={{-58,42},{-42,42},{-42,10},{-42.6667,10}}, color={158,66,200})); + connect(H.port_a, electrodeReaction.products[1]) annotation (Line(points={{ + 14,-12},{50,-12},{50,-4}}, color={158,66,200})); + connect(electrone1.port_a, electrodeReaction.products[2]) annotation (Line( + points={{68,-16},{54,-16},{54,-4}}, color={158,66,200})); + annotation ( + experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end H2O_ElectrochemicalCell; + + package ClimateChange + class References "References" + extends Modelica.Icons.References; + + annotation (DocumentationClass=true,Documentation(info=" + + + + + +
[Nelabhotla2019]Anirudh Bhanu Teja Nelabhotla, Rune Bakke, Carlos Dinamarca, + \"Performance Analysis of Biocathode in Bioelectrochemical CO2 Reduction\" + Catalysts, 9, 683, 2019, + doi:10.3390/catal9080683. +
+")); + end References; + + model AcetoclasticMethanogenesis + extends Modelica.Icons.Example; + Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + Obsolete.Components.Substance CH3COOH( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.AceticAcid_aqueous(), + mass_start=0.001) "Acetic acid" annotation (Placement(transformation(extent={{-72,30},{-52,50}}))); + Obsolete.Components.Substance CH4( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Methan_aqueous(), + mass_start=0.001) "Methan" annotation (Placement(transformation(extent={{26,48},{46,68}}))); + Obsolete.Components.Substance CO2( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + mass_start=0.001) annotation (Placement(transformation(extent={{56,10},{76,30}}))); + Obsolete.Components.Substance Water( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Water_liquid(), + mass_start=1) annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); + Obsolete.Components.Reaction reaction(nS=1, nP=2) "Acetoclastic (heterotrophic) methanogenesis" + annotation (Placement(transformation(extent={{-20,30},{0,50}}))); + equation + connect(CH3COOH.port_a, reaction.substrates[1]) + annotation (Line(points={{-52,40},{-20,40}}, color={158,66,200})); + connect(CH4.port_a, reaction.products[1]) annotation (Line(points={{46,58}, + {24,58},{24,42},{0,42}}, color={158,66,200})); + connect(CO2.port_a, reaction.products[2]) annotation (Line(points={{76,20}, + {24,20},{24,38},{0,38}}, color={158,66,200})); + connect(CH3COOH.solution, solution.solution) annotation (Line(points={{ + -68,30},{-68,-88},{60,-88},{60,-98}}, color={127,127,0})); + connect(Water.solution, solution.solution) annotation (Line(points={{-10, + -66},{-10,-88},{60,-88},{60,-98}}, color={127,127,0})); + connect(CO2.solution, solution.solution) + annotation (Line(points={{60,10},{60,-98}}, color={127,127,0})); + connect(CH4.solution, solution.solution) annotation (Line(points={{30,48}, + {32,48},{32,-88},{60,-88},{60,-98}}, color={127,127,0})); + annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( + coordinateSystem(preserveAspectRatio=false))); + end AcetoclasticMethanogenesis; + + model HydrogenotrophicMethanogenesis + extends Modelica.Icons.Example; + Solution solution annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + Obsolete.Components.Substance CH4( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Methan_aqueous(), + mass_start=0.001) "Methan" annotation (Placement(transformation(extent={{32,70},{52,90}}))); + Obsolete.Components.Substance CO2( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + mass_start=0.001) annotation (Placement(transformation(extent={{-68,40},{-48,60}}))); + Obsolete.Components.Substance H2O( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Water_liquid(), + mass_start=1) annotation (Placement(transformation(extent={{36,36},{56,56}}))); + Obsolete.Components.Reaction reaction( + KC=1e-7, + s={4,1}, + p={1,2}, + nS=2, + nP=2) "Hydrogenotrophic (autotrophic) methanogenesis" annotation (Placement(transformation(extent={{-18,50},{2,70}}))); + Obsolete.Components.Substance H2( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Hydrogen_aqueous(), + mass_start=0.001) annotation (Placement(transformation(extent={{-74,66},{-54,86}}))); + equation + connect(H2O.solution, solution.solution) annotation (Line(points={{40,36}, + {40,22},{60,22},{60,-98}}, color={127,127,0})); + connect(CO2.solution, solution.solution) annotation (Line(points={{-64,40}, + {-64,22},{60,22},{60,-98}}, color={127,127,0})); + connect(CH4.solution, solution.solution) annotation (Line(points={{36,70}, + {36,22},{60,22},{60,-98}}, color={127,127,0})); + connect(H2.solution, solution.solution) annotation (Line(points={{-70,66}, + {-70,22},{60,22},{60,-98}}, color={127,127,0})); + connect(H2.port_a, reaction.substrates[1]) annotation (Line(points={{-54, + 76},{-36,76},{-36,62},{-18,62}}, color={158,66,200})); + connect(CO2.port_a, reaction.substrates[2]) annotation (Line(points={{-48, + 50},{-32,50},{-32,58},{-18,58}}, color={158,66,200})); + connect(CH4.port_a, reaction.products[1]) annotation (Line(points={{52,80}, + {26,80},{26,62},{2,62}}, color={158,66,200})); + connect(H2O.port_a, reaction.products[2]) annotation (Line(points={{56,46}, + {30,46},{30,58},{2,58}}, color={158,66,200})); + annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( + coordinateSystem(preserveAspectRatio=false)), + experiment( + StopTime=1, + Tolerance=1e-08, + __Dymola_Algorithm="Dassl")); + end HydrogenotrophicMethanogenesis; + + model MethanElectrosynthesis + "Direct electron transfer (electrosynthesis reaction-bioelectrochemical methane)" + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-88,-44},{-46,72}}))); + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{62,-50},{96,50}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-30,-96},{38,6}}))); + + Chemical.Obsolete.Sources.ExternalIdealGasSubstance CH4( + substanceData=Chemical.Substances.Methan_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{22,26},{42,46}}))); + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-6,-22},{14,-2}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-20,62},{0,82}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + s={1,8,8}, + p={1,2}, + nP=2, + nS=3) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={52,6}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + s={4}, + p={2,8,8}, + nS=1, + nP=3) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-40,0}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,32},{-58,52}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,-26},{68,-6}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{46,52},{66,72}}))); + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{-6,-80},{14,-60}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); + Sources.ExternalIdealGasSubstance CO2( + substanceData=Chemical.Substances.CarbonDioxide_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{88,-90},{68,-70}}))); + Modelica.Electrical.Analog.Sources.ConstantVoltage constantVoltage(V=12) + annotation (Placement(transformation(extent={{-80,78},{-60,98}}))); + Modelica.Electrical.Analog.Basic.Resistor resistor(R=0.01) + annotation (Placement(transformation(extent={{12,78},{32,98}}))); + Modelica.Electrical.Analog.Sensors.PowerSensor powerSensor + annotation (Placement(transformation(extent={{76,78},{96,98}}))); + equation + connect(H.solution, solution1.solution) annotation (Line(points={{-2,-22}, + {-2,-30},{24.4,-30},{24.4,-94.98}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-74,32},{-74,-18},{-64,-18},{-64,-42.84},{-54.4,-42.84}}, + color={127,127,0})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{84,-26},{84,-49},{89.2,-49}}, + color={127,127,0})); + connect(voltageSensor.p, electrone.pin) annotation (Line( + points={{-20,72},{-88,72},{-88,42},{-78,42}}, + color={0,0,255})); + connect(voltageSensor.n, electrone1.pin) annotation (Line( + points={{0,72},{98,72},{98,-16},{88,-16}}, + color={0,0,255})); + connect(electrone1.pin, ground.p) annotation (Line( + points={{88,-16},{98,-16},{98,72},{56,72}}, + color={0,0,255})); + connect(H2O.solution, solution1.solution) annotation (Line(points={{-2,-80}, + {-2,-94.98},{24.4,-94.98}}, color={127,127,0})); + connect(electrodeReaction1.substrates[1], H2O.port_a) annotation (Line( + points={{-40,-10},{-40,-70},{14,-70}}, color={158,66,200})); + connect(O2_.port_a, electrodeReaction1.products[1]) annotation (Line( + points={{-26,42},{-38,42},{-38,10},{-37.3333,10}}, color={158,66, + 200})); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line(points= + {{14,-12},{20,-12},{20,20},{-40,20},{-40,10}}, color={158,66,200})); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation ( + Line(points={{-58,42},{-42,42},{-42,10},{-42.6667,10}}, color={158,66, + 200})); + connect(CH4.port_a, electrodeReaction.products[1]) annotation (Line( + points={{42,36},{54,36},{54,16}}, color={158,66,200})); + connect(H2O.port_a, electrodeReaction.products[2]) annotation (Line( + points={{14,-70},{42,-70},{42,24},{50,24},{50,16}}, color={158,66, + 200})); + connect(CO2.port_a, electrodeReaction.substrates[1]) annotation (Line( + points={{68,-80},{54.6667,-80},{54.6667,-4}}, color={158,66,200})); + connect(H.port_a, electrodeReaction.substrates[2]) annotation (Line( + points={{14,-12},{52,-12},{52,-4}}, color={158,66,200})); + connect(electrone1.port_a, electrodeReaction.substrates[3]) annotation ( + Line(points={{68,-16},{50,-16},{50,-4},{49.3333,-4}}, color={158,66, + 200})); + connect(electrone.pin, constantVoltage.p) annotation (Line(points={{-78,42}, + {-88,42},{-88,88},{-80,88}}, color={0,0,255})); + connect(constantVoltage.n, resistor.p) + annotation (Line(points={{-60,88},{12,88}}, color={0,0,255})); + connect(powerSensor.nv, resistor.n) annotation (Line(points={{86,78},{74, + 78},{74,88},{32,88}}, color={0,0,255})); + connect(powerSensor.pv, constantVoltage.p) annotation (Line(points={{86,98}, + {-82,98},{-82,88},{-80,88}}, color={0,0,255})); + connect(resistor.n, powerSensor.pc) annotation (Line(points={{32,88},{76, + 88}}, color={0,0,255})); + connect(powerSensor.nc, electrone1.pin) annotation (Line(points={{96,88}, + {98,88},{98,-16},{88,-16}}, color={0,0,255})); + annotation ( + experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end MethanElectrosynthesis; + + model ElectrolysisMethanation + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-86,26},{-46,72}}))); + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{58,26},{94,72}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-90},{92,14}}))); + + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-7) annotation (Placement(transformation(extent={{-84,-14},{-64,6}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,64},{14,84}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction( + p={2,2}, + nP=2, + nS=1) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={50,16}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + s={4}, + p={2,8,8}, + nS=1, + nP=3) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-36,28}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,38},{68,58}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{22,54},{42,74}}))); + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{78,-28},{58,-8}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{0,36},{-20,56}}))); + Obsolete.Components.Substance CH4( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Methan_aqueous(), + mass_start=0.001) "Methan" annotation (Placement(transformation(extent={{74,-64},{54,-44}}))); + Obsolete.Components.Substance CO2( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + mass_start=0.1) annotation (Placement(transformation(extent={{-72,-76},{-52,-56}}))); + Obsolete.Components.Reaction reaction( + KC=1e-7, + s={4,1}, + p={1,2}, + nS=2, + nP=2) "Hydrogenotrophic (autotrophic) methanogenesis" annotation (Placement(transformation(extent={{0,-54},{20,-34}}))); + Obsolete.Components.Substance H2( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.Hydrogen_aqueous(), + mass_start=5e-11) annotation (Placement(transformation(extent={{-76,-44},{-56,-24}}))); + Modelica.Electrical.Analog.Sources.ConstantVoltage constantVoltage(V=12) + annotation (Placement(transformation(extent={{-72,84},{-52,104}}))); + Modelica.Electrical.Analog.Basic.Resistor resistor(R=0.01) + annotation (Placement(transformation(extent={{20,84},{40,104}}))); + Modelica.Electrical.Analog.Sensors.PowerSensor powerSensor + annotation (Placement(transformation(extent={{112,80},{132,100}}))); + equation + connect(H.solution, solution1.solution) annotation (Line(points={{-80,-14},{-80, + -88},{55.6,-88},{55.6,-88.96}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-74,44},{-54,44},{-54,26.46}}, + color={127,127,0})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{84,38},{84,26.46},{86.8,26.46}}, + color={127,127,0})); + connect(voltageSensor.p, electrone.pin) annotation (Line( + points={{-6,74},{-96,74},{-96,54},{-78,54}}, + color={0,0,255})); + connect(voltageSensor.n, electrone1.pin) annotation (Line( + points={{14,74},{92,74},{92,48},{88,48}}, + color={0,0,255})); + connect(electrone1.pin, ground.p) annotation (Line( + points={{88,48},{92,48},{92,74},{32,74}}, + color={0,0,255})); + connect(H2O.solution, solution1.solution) annotation (Line(points={{74,-28},{74, + -88.96},{55.6,-88.96}}, color={127,127,0})); + connect(electrodeReaction1.substrates[1], H2O.port_a) annotation (Line( + points={{-36,18},{-36,4},{36,4},{36,-18},{58,-18}}, + color={158,66,200})); + connect(O2_.port_a, electrodeReaction1.products[1]) annotation (Line(points={{-20,46},{-38,46},{-38,38},{-37.3333,38}}, + color={158,66,200})); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line(points={{-64, + -4},{18,-4},{18,62},{-36,62},{-36,38}}, color={158,66,200})); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation (Line( + points={{-58,54},{-42,54},{-42,38},{-34.6667,38}}, color={158,66,200})); + connect(H.port_a, electrodeReaction.products[1]) + annotation (Line(points={{-64,-4},{51,-4},{51,6}}, color={158,66,200})); + connect(electrone1.port_a, electrodeReaction.products[2]) annotation (Line( + points={{68,48},{60,48},{60,-2},{49,-2},{49,6}}, color={158,66,200})); + connect(H2.port_a, reaction.substrates[1]) annotation (Line(points={{-56,-34},{-30,-34},{-30,-45},{0,-45}}, + color={158,66,200})); + connect(CO2.port_a, reaction.substrates[2]) annotation (Line(points={{-52,-66},{-30,-66},{-30,-43},{0,-43}}, + color={158,66,200})); + connect(CH4.port_a, reaction.products[1]) annotation (Line(points={{54,-54},{40,-54},{40,-46},{20,-46},{20,-45}}, + color={158,66,200})); + connect(H2.port_a, electrodeReaction.substrates[1]) annotation (Line(points={{ + -56,-34},{-30,-34},{-30,32},{50,32},{50,26}}, color={158,66,200})); + connect(reaction.products[2], H2O.port_a) annotation (Line(points={{20,-43},{20,-42},{40,-42},{40,-18},{58,-18}}, + color={158,66,200})); + connect(CO2.solution, solution1.solution) annotation (Line(points={{-68,-76},{ + -80,-76},{-80,-88.96},{55.6,-88.96}}, color={127,127,0})); + connect(H2.solution, solution1.solution) annotation (Line(points={{-72,-44},{-80, + -44},{-80,-88},{56,-88},{56,-88.96},{55.6,-88.96}}, color={127,127,0})); + connect(CH4.solution, solution1.solution) annotation (Line(points={{70,-64},{74, + -64},{74,-88.96},{55.6,-88.96}}, color={127,127,0})); + connect(electrone.pin, constantVoltage.p) annotation (Line(points={{-78, + 54},{-96,54},{-96,94},{-72,94}}, color={0,0,255})); + connect(constantVoltage.n, resistor.p) + annotation (Line(points={{-52,94},{20,94}}, color={0,0,255})); + connect(powerSensor.nv, resistor.n) annotation (Line(points={{122,80},{82, + 80},{82,94},{40,94}}, color={0,0,255})); + connect(powerSensor.pv, constantVoltage.p) annotation (Line(points={{122, + 100},{-74,100},{-74,94},{-72,94}}, color={0,0,255})); + connect(resistor.n, powerSensor.pc) annotation (Line(points={{40,94},{76, + 94},{76,90},{112,90}}, color={0,0,255})); + connect(powerSensor.nc, electrone1.pin) annotation (Line(points={{132,90}, + {142,90},{142,48},{88,48}}, color={0,0,255})); + annotation ( + experiment(StopTime=0.0001, __Dymola_Algorithm="Dassl"), + Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ElectrolysisMethanation; + + model ElectrochemicalAcetateProduction + "Direct electron transfer (electrochemical acetate production)" + extends Modelica.Icons.Example; + + Chemical.Solution cathode(ElectricGround=false) annotation (Placement(transformation(extent={{-86,26},{-46,72}}))); + Chemical.Solution anode(ElectricGround=false) annotation (Placement(transformation(extent={{58,26},{94,72}}))); + + Chemical.Solution solution1(ElectricGround=false) annotation (Placement(transformation(extent={{-90,-90},{92,14}}))); + + Chemical.Obsolete.Components.Substance H( + substanceData=Chemical.Substances.Proton_aqueous(), + use_mass_start=false, + amountOfSubstance_start=1e-4) annotation (Placement(transformation(extent={{-84,-14},{-64,6}}))); + Modelica.Electrical.Analog.Sensors.VoltageSensor voltageSensor + annotation (Placement(transformation(extent={{-6,64},{14,84}}))); + Chemical.Obsolete.Components.Reaction electrodeReaction1( + s={4}, + p={2,8,8}, + nS=1, + nP=3) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=90, + origin={-36,28}))); + + Chemical.Obsolete.Components.ElectronTransfer electrone annotation (Placement(transformation(extent={{-78,44},{-58,64}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Chemical.Obsolete.Components.ElectronTransfer electrone1 annotation (Placement(transformation(extent={{88,38},{68,58}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{22,54},{42,74}}))); + Obsolete.Components.Substance H2O(substanceData=Chemical.Substances.Water_liquid(), mass_start=1) + annotation (Placement(transformation(extent={{78,-28},{58,-8}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) annotation (Placement(transformation(extent={{0,36},{-20,56}}))); + Obsolete.Components.Substance AcAc( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.AceticAcid_aqueous(), + mass_start=0.001) "Acetic Acid" annotation (Placement(transformation(extent={{60,-60},{40,-40}}))); + Obsolete.Components.Substance CO2( + redeclare package stateOfMatter = Chemical.Interfaces.Incompressible, + substanceData=Chemical.Substances.CarbonDioxide_aqueous(), + mass_start=1) annotation (Placement(transformation(extent={{-10,-34},{10,-14}}))); + Obsolete.Components.Reaction reaction( + s={2,8,8}, + p={1,2}, + nS=3, + nP=2) annotation (Placement(transformation( + extent={{-10,-10},{10,10}}, + rotation=270, + origin={50,30}))); + Modelica.Electrical.Analog.Sources.ConstantVoltage constantVoltage(V=12) + annotation (Placement(transformation(extent={{-54,76},{-34,96}}))); + Modelica.Electrical.Analog.Basic.Resistor resistor(R=0.01) + annotation (Placement(transformation(extent={{38,76},{58,96}}))); + Modelica.Electrical.Analog.Sensors.PowerSensor powerSensor + annotation (Placement(transformation(extent={{130,72},{150,92}}))); + equation + connect(H.solution, solution1.solution) annotation (Line(points={{-80,-14},{-80, + -88},{55.6,-88},{55.6,-88.96}}, + color={127,127,0})); + connect(electrone.solution, cathode.solution) annotation (Line( + points={{-74,44},{-54,44},{-54,26.46}}, + color={127,127,0})); + connect(electrone1.solution, anode.solution) annotation (Line( + points={{84,38},{84,26.46},{86.8,26.46}}, + color={127,127,0})); + connect(voltageSensor.p, electrone.pin) annotation (Line( + points={{-6,74},{-96,74},{-96,54},{-78,54}}, + color={0,0,255})); + connect(voltageSensor.n, electrone1.pin) annotation (Line( + points={{14,74},{92,74},{92,48},{88,48}}, + color={0,0,255})); + connect(electrone1.pin, ground.p) annotation (Line( + points={{88,48},{92,48},{92,74},{32,74}}, + color={0,0,255})); + connect(H2O.solution, solution1.solution) annotation (Line(points={{74,-28},{74, + -88.96},{55.6,-88.96}}, color={127,127,0})); + connect(electrodeReaction1.substrates[1], H2O.port_a) annotation (Line( + points={{-36,18},{-36,2},{38,2},{38,-18},{58,-18}}, + color={158,66,200})); + connect(O2_.port_a, electrodeReaction1.products[1]) annotation (Line(points={{-20,46},{-38,46},{-38,38},{-37.3333,38}}, + color={158,66,200})); + connect(H.port_a, electrodeReaction1.products[2]) annotation (Line(points={{-64,-4}, + {-28,-4},{-28,58},{-36,58},{-36,38}}, color={158,66,200})); + connect(electrone.port_a, electrodeReaction1.products[3]) annotation (Line( + points={{-58,54},{-42,54},{-42,38},{-34.6667,38}}, color={158,66,200})); + connect(CO2.solution, solution1.solution) annotation (Line(points={{-6,-34}, + {-80,-34},{-80,-88.96},{55.6,-88.96}},color={127,127,0})); + connect(AcAc.solution, solution1.solution) annotation (Line(points={{56, + -60},{58,-60},{58,-88.96},{55.6,-88.96}}, color={127,127,0})); + connect(CO2.port_a, reaction.substrates[1]) annotation (Line(points={{10,-24},{20,-24},{20,52},{48.6667,52},{48.6667,40}}, + color={158,66, + 200})); + connect(H.port_a, reaction.substrates[2]) annotation (Line(points={{-64, + -4},{14,-4},{14,56},{50,56},{50,40}}, color={158,66,200})); + connect(electrone1.port_a, reaction.substrates[3]) annotation (Line( + points={{68,48},{46,48},{46,40},{51.3333,40}}, color={158,66,200})); + connect(AcAc.port_a, reaction.products[1]) annotation (Line(points={{40,-50},{24,-50},{24,8},{49,8},{49,20}}, + color={158,66,200})); + connect(H2O.port_a, reaction.products[2]) annotation (Line(points={{58,-18},{58,-19},{51,-19},{51,20}}, + color={158,66,200})); + connect(electrone.pin, constantVoltage.p) annotation (Line(points={{-78, + 54},{-96,54},{-96,86},{-54,86}}, color={0,0,255})); + connect(constantVoltage.n, resistor.p) + annotation (Line(points={{-34,86},{38,86}}, color={0,0,255})); + connect(powerSensor.nv, resistor.n) annotation (Line(points={{140,72},{ + 100,72},{100,86},{58,86}}, color={0,0,255})); + connect(powerSensor.pv, constantVoltage.p) annotation (Line(points={{140, + 92},{-56,92},{-56,86},{-54,86}}, color={0,0,255})); + connect(resistor.n, powerSensor.pc) annotation (Line(points={{58,86},{94, + 86},{94,82},{130,82}}, color={0,0,255})); + connect(powerSensor.nc, electrone1.pin) annotation (Line(points={{150,82}, + {162,82},{162,48},{88,48}}, color={0,0,255})); + annotation ( + experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ElectrochemicalAcetateProduction; + end ClimateChange; + + end Examples; +end Obsolete; diff --git a/Chemical/Sensors.mo b/Chemical/Sensors.mo index 172c905..145bbfd 100644 --- a/Chemical/Sensors.mo +++ b/Chemical/Sensors.mo @@ -98,14 +98,13 @@ package Sensors "Chemical sensors" origin={-100,0}, rotation=180))); - Interfaces.SubstancePort_b port_a - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + Interfaces.Inlet port_a annotation (Placement(transformation(extent={{90,-10},{110,10}}))); equation port_a.u = u; - port_a.q = 0; - port_a.h_outflow = 0; + port_a.n_flow = 0; + annotation ( Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ @@ -125,7 +124,7 @@ package Sensors "Chemical sensors" model MolalitySensor "Measure of molality of the substance" extends Modelica.Icons.RoundSensor; - extends Interfaces.PartialSubstanceSensor; + extends Internal.PartialSubstanceSensor; parameter Modelica.Units.SI.AmountOfSubstance AmountOfSolutionPer1kgOfSolvent=1 @@ -139,13 +138,12 @@ package Sensors "Chemical sensors" rotation=270, origin={0,-60}), iconTransformation( extent={{-20,-20},{20,20}}, - origin={-100,0}, - rotation=180))); + origin={100,0}, + rotation=0))); protected constant Modelica.Units.SI.Mass KG=1; equation - port_a.q = 0; x=molality*KG / AmountOfSolutionPer1kgOfSolvent; @@ -167,7 +165,7 @@ package Sensors "Chemical sensors" model MolarConcentrationSensor "Measure of molarity of the substance" extends Modelica.Icons.RoundSensor; - extends Interfaces.PartialSubstanceSensor; + extends Internal.PartialSubstanceSensor; parameter Modelica.Units.SI.AmountOfSubstance AmountOfSolutionInOneLiter=1 @@ -181,13 +179,12 @@ package Sensors "Chemical sensors" rotation=270, origin={0,-60}), iconTransformation( extent={{-20,-20},{20,20}}, - origin={-100,0}, - rotation=180))); + origin={100,0}, + rotation=0))); protected constant Modelica.Units.SI.Volume L=0.001; equation - port_a.q = 0; x=molarConcentration*L / AmountOfSolutionInOneLiter; @@ -209,7 +206,7 @@ package Sensors "Chemical sensors" model MassFractionSensor "Measure of mass fraction of the substance" extends Modelica.Icons.RoundSensor; - extends Interfaces.PartialSubstanceSensor; + extends Internal.PartialSubstanceSensor; parameter Modelica.Units.SI.AmountOfSubstance AmountOfSolutionInOneKilogram=1 @@ -223,11 +220,10 @@ package Sensors "Chemical sensors" rotation=270, origin={0,-60}), iconTransformation( extent={{-20,-20},{20,20}}, - origin={-100,0}, - rotation=180))); + origin={100,0}, + rotation=0))); equation - port_a.q = 0; x=(massFraction*stateOfMatter.specificAmountOfParticles(substanceData)) / AmountOfSolutionInOneKilogram; @@ -250,7 +246,7 @@ package Sensors "Chemical sensors" model PartialPressureSensor "Measure of partial pressure of the substance in gaseous solution" extends Modelica.Icons.RoundSensor; - extends Interfaces.PartialSubstanceSensor; + extends Internal.PartialSubstanceSensor; Modelica.Blocks.Interfaces.RealOutput partialPressure(final unit="Pa") "Partial pressure of the substance in gaseous solution" @@ -260,11 +256,10 @@ package Sensors "Chemical sensors" rotation=270, origin={0,-60}), iconTransformation( extent={{-20,-20},{20,20}}, - origin={-100,0}, - rotation=180))); + origin={100,0}, + rotation=0))); equation - port_a.q = 0; partialPressure = x*solution.p; @@ -340,11 +335,9 @@ package Sensors "Chemical sensors" "Stoichiometric reaction coefficients for products" annotation (HideResult=true); - Interfaces.SubstancePort_b products[nP] "Products" - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + Interfaces.Outlet products[nP] "Products" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - Interfaces.SubstancePort_b substrates[nS] "Substrates" - annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); + Interfaces.Inlet substrates[nS] "Substrates" annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); Modelica.Units.SI.MolarEnergy DrG "Free Gibbs energy of reaction"; @@ -374,11 +367,11 @@ package Sensors "Chemical sensors" _n = n; end if; - substrates.q = zeros(nS); - substrates.h_outflow = zeros(nS); + substrates.n_flow = zeros(nS); + - products.q = zeros(nP); - products.h_outflow = zeros(nP); + products.n_flow = zeros(nP); + products.h = zeros(nP); DrG = ((p * products.u) - (s * substrates.u)); @@ -530,11 +523,9 @@ package Sensors "Chemical sensors" "Stoichiometric reaction coefficients for products" annotation (HideResult=true); - Interfaces.SubstancePort_b products[nP] "Products" - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + Interfaces.Outlet products[nP] "Products" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - Interfaces.SubstancePort_b substrates[nS] "Substrates" - annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); + Interfaces.Inlet substrates[nS] "Substrates" annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); Modelica.Units.SI.MolarEnergy DrG "Free Gibbs energy of reaction"; @@ -570,11 +561,10 @@ package Sensors "Chemical sensors" _n = n; end if; - substrates.q = zeros(nS); - substrates.h_outflow = zeros(nS); + substrates.n_flow = zeros(nS); - products.q = zeros(nP); - products.h_outflow = zeros(nP); + products.n_flow = zeros(nP); + products.h = zeros(nP); DrG = ((p * products.u) - (s * substrates.u)) + (if (nP>0) then p[1] else 1)*Modelica.Constants.R*T*log(activityCoeficient); diff --git a/Chemical/Sources.mo b/Chemical/Sources.mo deleted file mode 100644 index ab5bca8..0000000 --- a/Chemical/Sources.mo +++ /dev/null @@ -1,853 +0,0 @@ -within Chemical; -package Sources "Chemical sources" - extends Modelica.Icons.SourcesPackage; - - model PureSubstance "Constant source of pure substance" - extends Interfaces.PartialSubstance; - - parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient - "Temperature" - annotation (HideResult=true, Dialog(enable=not useTemperatureInput)); - parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient - "Pressure" - annotation (HideResult=true, Dialog(enable=not usePressureInput)); - parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 - "Electric potential" annotation (HideResult=true, Dialog(enable=not - useElectricPotentialInput)); - parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= - 0 "Ionic strength" annotation (HideResult=true, Dialog(enable=not - useIonicStrengthInput)); - - parameter Boolean useTemperatureInput = false - "=true, if temperature is from input instead of parameter" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Boolean usePressureInput = false - "=true, if pressure is from input instead of parameter" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Boolean useElectricPotentialInput = false - "=true, if electric potential is from input instead of parameter" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Boolean useIonicStrengthInput = false - "=true, if ionic strength is from input instead of parameter" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - Modelica.Blocks.Interfaces.RealInput T(start= - Temperature, final unit="K")=temperature if useTemperatureInput - "Temperature" - annotation (HideResult=true,Placement(transformation(extent={{-120,58}, - {-80,98}}), iconTransformation(extent={{-120,58},{-80,98}}))); - - Modelica.Blocks.Interfaces.RealInput p(start= - Pressure, final unit="Pa")=pressure if usePressureInput - "Pressure" - annotation (HideResult=true,Placement(transformation(extent={{-120,16}, - {-80,56}}), iconTransformation(extent={{-120,16},{-80,56}}))); - - Modelica.Blocks.Interfaces.RealInput v(start= - ElectricPotential, final unit="Pa")=electricPotential if useElectricPotentialInput - "Electric potential" - annotation (HideResult=true,Placement(transformation(extent={{-120,-60}, - {-80,-20}}),iconTransformation(extent={{-120,-60},{-80,-20}}))); - - Modelica.Blocks.Interfaces.RealInput I(start= - MoleFractionBasedIonicStrength, final unit="mol/mol")=moleFractionBasedIonicStrength if useIonicStrengthInput - "Pressure" - annotation (HideResult=true,Placement(transformation(extent={{-120,-100}, - {-80,-60}}),iconTransformation(extent={{-120,-100},{-80,-60}}))); - protected - Modelica.Units.SI.MoleFraction SelfClustering_K=exp(-SelfClustering_dG/( - Modelica.Constants.R*temperature)) - "Dissociation constant of hydrogen bond between base molecules"; - Modelica.Units.SI.ChemicalPotential SelfClustering_dG= - stateOfMatter.selfClusteringBondEnthalpy( - substanceData) - temperature* - stateOfMatter.selfClusteringBondEntropy( - substanceData) - "Gibbs energy of hydrogen bond between H2O molecules"; - - equation - - if stateOfMatter.selfClustering(substanceData) then - - //Liquid cluster theory - equilibrium: - //x[i] = x*(K*x)^i .. mole fraction of cluster composed with i base molecules - - //sum(x[i]) = x/(1-K*x) = amountOfParticles/amountOfParticles = 1; - x = 1/(1+SelfClustering_K) "mole fraction of free base molecule"; - else - x = 1 "pure substance is composed only with free base molecules"; - end if; - - if (not useTemperatureInput) then - temperature = Temperature; - end if; - if (not usePressureInput) then - pressure = Pressure; - end if; - if (not useElectricPotentialInput) then - electricPotential = ElectricPotential; - end if; - if (not useIonicStrengthInput) then - moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; - end if; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={0,0,0}, - pattern=LinePattern.None, - fillColor={107,45,134}, - fillPattern=FillPattern.Backward), - Text( - extent={{10,8},{-90,-92}}, - lineColor={0,0,0}, - textString="pure"), - Line( - points={{-62,0},{56,0}}, - color={191,0,0}, - thickness=0.5), - Polygon( - points={{38,-20},{38,20},{78,0},{38,-20}}, - lineColor={191,0,0}, - fillColor={191,0,0}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,150},{150,110}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-104,-76},{100,-100}}, - lineColor={0,0,0}, - textString="%T K")}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end PureSubstance; - - model ExternalIdealGasSubstance - "Ideal gas substance with defined partial pressure" - extends Interfaces.PartialSubstance(redeclare package stateOfMatter = - Interfaces.IdealGas); - - parameter Boolean usePartialPressureInput = false - "=true, if fixed partial pressure is from input instead of parameter" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Modelica.Units.SI.Pressure PartialPressure=0 - "Fixed partial pressure if usePartialPressureInput=false" annotation ( - HideResult=true, Dialog(enable=not usePartialPressureInput)); - - parameter Modelica.Units.SI.Pressure TotalPressure=system.p_ambient - "Total pressure of the whole gaseous solution"; - - parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient - "Temperature"; - parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= - 0 "Ionic strength"; - parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 - "Electric potential"; - - Modelica.Blocks.Interfaces.RealInput partialPressure(start= - PartialPressure, final unit="Pa")=p if usePartialPressureInput - "Partial pressure of gas = total pressure * gas fraction" - annotation (HideResult=true,Placement(transformation(extent={{-120,-20},{-80,20}}))); - - Modelica.Units.SI.Pressure p "Current partial pressure"; - - parameter Modelica.Units.SI.Volume Volume=0.001 - "Volume of gaseous solution"; - - equation - if not usePartialPressureInput then - p=PartialPressure; - end if; - - //mole fraction - x = p / TotalPressure; - - //the solution - temperature = Temperature; - pressure = TotalPressure; - electricPotential = ElectricPotential; - moleFractionBasedIonicStrength = 0; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={0,0,0}, - pattern=LinePattern.None, - fillColor={170,255,255}, - fillPattern=FillPattern.Backward), - Polygon( - points={{-100,100},{100,-100},{100,100},{-100,100}}, - fillColor={159,159,223}, - fillPattern=FillPattern.Backward, - pattern=LinePattern.None, - lineColor={0,0,0}), - Text( - extent={{0,0},{-100,-100}}, - lineColor={0,0,0}, - textString="P,T"), - Line( - points={{-62,0},{56,0}}, - color={191,0,0}, - thickness=0.5), - Polygon( - points={{38,-20},{38,20},{78,0},{38,-20}}, - lineColor={191,0,0}, - fillColor={191,0,0}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,150},{150,110}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-100,-102},{104,-126}}, - lineColor={0,0,0}, - textString="%T K")}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end ExternalIdealGasSubstance; - - model ExternalMolality "Constant source of substance molality" - extends Interfaces.PartialSubstance; - - outer Modelica.Fluid.System system "System wide properties"; - - parameter Real Molality(final unit="mol/kg") = 1e-8 - "Fixed molality of the substance if useMolalityInput=false" - annotation (HideResult=true, Dialog(enable=not useMolalityInput)); - - parameter Modelica.Units.SI.AmountOfSubstance - AmountOfSolutionPer1KgSolvent=55.508 - "Amount of all particles in the solution per one kilogram of solvent"; - - parameter Boolean useMolalityInput = false - "Is amount of substance an input?" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient - "Temperature"; - parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient - "Pressure"; - parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= - 0 "Ionic strength"; - parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 - "Electric potential"; - - Modelica.Blocks.Interfaces.RealInput molalityInput(start=Molality,final unit="mol/kg")=n/KG - if useMolalityInput - annotation (HideResult=true, Placement(transformation(extent={{-120,-20},{-80,20}}))); - - Modelica.Units.SI.AmountOfSubstance n "Current amount of the substance"; - - protected - constant Modelica.Units.SI.Mass KG=1; - equation - if not useMolalityInput then - n=Molality*KG; - end if; - - x = n/AmountOfSolutionPer1KgSolvent; - - //solution properties at the port - temperature = Temperature; - pressure = Pressure; - electricPotential = ElectricPotential; - moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={0,0,0}, - pattern=LinePattern.None, - fillColor={107,45,134}, - fillPattern=FillPattern.Backward), - Line( - points={{-62,0},{56,0}}, - color={191,0,0}, - thickness=0.5), - Polygon( - points={{38,-20},{38,20},{78,0},{38,-20}}, - lineColor={191,0,0}, - fillColor={191,0,0}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,150},{150,110}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-104,-76},{100,-100}}, - lineColor={0,0,0}, - textString="%T K"), - Text( - extent={{94,-4},{-94,-78}}, - lineColor={0,0,0}, - textString="molality")}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end ExternalMolality; - - model ExternalConcentration "Constant source of molar concentration" - extends Interfaces.PartialSubstance; - - outer Modelica.Fluid.System system "System wide properties"; - - parameter Real MolarConcentration(final unit="mol/m3", displayUnit="mol/l") = 1e-8 - "Fixed molarity of the substance if useMolarityInput=false" - annotation (HideResult=true, Dialog(enable=not useMolarityInput)); - - parameter Modelica.Units.SI.AmountOfSubstance AmountOfSolutionIn1L=55.508 - "Amount of all particles in the solution one liter of solvent"; - - parameter Boolean useMolarityInput = false - "Is amount of substance an input?" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient - "Temperature"; - parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient - "Pressure"; - parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= - 0 "Ionic strength"; - parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 - "Electric potential"; - - Modelica.Blocks.Interfaces.RealInput molarConcentrationInput(start=MolarConcentration,final unit="mol/m3", displayUnit="mol/l")=n/L - if useMolarityInput - annotation (HideResult=true, Placement(transformation(extent={{-120,-20},{-80,20}}))); - - Modelica.Units.SI.AmountOfSubstance n "Current amount of the substance"; - - protected - constant Modelica.Units.SI.Volume L=0.001; - equation - if not useMolarityInput then - n=MolarConcentration*L; - end if; - - x = n/AmountOfSolutionIn1L; - - //solution properties at the port - temperature = Temperature; - pressure = Pressure; - electricPotential = ElectricPotential; - moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={0,0,0}, - pattern=LinePattern.None, - fillColor={107,45,134}, - fillPattern=FillPattern.Backward), - Text( - extent={{94,92},{-94,18}}, - lineColor={0,0,0}, - textString="molarity"), - Line( - points={{-62,0},{56,0}}, - color={191,0,0}, - thickness=0.5), - Polygon( - points={{38,-20},{38,20},{78,0},{38,-20}}, - lineColor={191,0,0}, - fillColor={191,0,0}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,150},{150,110}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-104,-76},{100,-100}}, - lineColor={0,0,0}, - textString="%T K")}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end ExternalConcentration; - - model ExternalMoleFraction "Constant source of substance mole fraction" - extends Interfaces.PartialSubstance; - - outer Modelica.Fluid.System system "System wide properties"; - - parameter Modelica.Units.SI.MoleFraction MoleFraction=1e-8 - "Fixed mole fraction of the substance if useMoleFractionInput=false" - annotation (HideResult=true, Dialog(enable=not useMoleFractionInput)); - - parameter Boolean useMoleFractionInput = false - "Is mole fraction of the substance an input?" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - parameter Modelica.Units.SI.Temperature Temperature=system.T_ambient - "Temperature"; - parameter Modelica.Units.SI.Pressure Pressure=system.p_ambient - "Pressure"; - parameter Modelica.Units.SI.MoleFraction MoleFractionBasedIonicStrength= - 0 "Ionic strength"; - parameter Modelica.Units.SI.ElectricPotential ElectricPotential=0 - "Electric potential"; - - Modelica.Blocks.Interfaces.RealInput moleFractionInput( - final unit="mol/mol", - start=MoleFraction)=x - if useMoleFractionInput annotation (HideResult=true, Placement(transformation( - extent={{-120,-20},{-80,20}}))); - - equation - if not useMoleFractionInput then - x=MoleFraction; - end if; - - //solution properties at the port - temperature = Temperature; - pressure = Pressure; - electricPotential = ElectricPotential; - moleFractionBasedIonicStrength = MoleFractionBasedIonicStrength; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={0,0,0}, - pattern=LinePattern.None, - fillColor={107,45,134}, - fillPattern=FillPattern.Backward), - Line( - points={{-62,0},{56,0}}, - color={191,0,0}, - thickness=0.5), - Polygon( - points={{38,-20},{38,20},{78,0},{38,-20}}, - lineColor={191,0,0}, - fillColor={191,0,0}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,150},{150,110}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-104,-76},{100,-100}}, - lineColor={0,0,0}, - textString="%T K"), - Text( - extent={{94,-4},{-94,-78}}, - lineColor={0,0,0}, - textString="n")}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end ExternalMoleFraction; - - model ExternalElectroChemicalPotential - "Constant source of electro-chemical potential" - - parameter Modelica.Units.SI.ChemicalPotential U=1e-8 - "Fixed electro-chemical potential of the substance if usePotentialInput=false" - annotation (HideResult=true, Dialog(enable=not usePotentialInput)); - - parameter Boolean usePotentialInput = false - "Is electro-chemical potential of the substance an input?" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - Modelica.Blocks.Interfaces.RealInput uInput(final unit="J/mol")=port_a.u - if usePotentialInput annotation (HideResult=true, Placement(transformation( - extent={{-120,-20},{-80,20}}))); - - Interfaces.SubstancePort_a port_a - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - parameter Modelica.Units.SI.MolarEnthalpy MolarHeat=0; - equation - if not usePotentialInput then - port_a.u=U; - end if; - - port_a.h_outflow = MolarHeat; - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,100},{100,-100}}, - lineColor={0,0,0}, - pattern=LinePattern.None, - fillColor={107,45,134}, - fillPattern=FillPattern.Backward), - Line( - points={{-62,0},{56,0}}, - color={191,0,0}, - thickness=0.5), - Polygon( - points={{38,-20},{38,20},{78,0},{38,-20}}, - lineColor={191,0,0}, - fillColor={191,0,0}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,150},{150,110}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-104,-76},{100,-100}}, - lineColor={0,0,0}, - textString="%T K"), - Text( - extent={{94,-4},{-94,-78}}, - lineColor={0,0,0}, - textString="molality")}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end ExternalElectroChemicalPotential; - - model SubstanceInflow "Molar pump of substance to system" - extends Interfaces.ConditionalSubstanceFlow; - - Interfaces.SubstancePort_b port_b "Outflow" - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - - parameter Modelica.Units.SI.MolarEnthalpy MolarHeat=0; - equation - port_b.q = -q; - port_b.h_outflow = MolarHeat; - - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ - 100,100}}), graphics={ - Rectangle( - extent={{-100,-42},{100,40}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Polygon( - points={{-48,20},{50,0},{-48,-21},{-48,20}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Text( - extent={{-220,-80},{220,-60}}, - textString="%name", - lineColor={128,0,255})}), Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceInflow; - - model SubstanceOutflow "Molar pump of substance out of system" - extends Interfaces.ConditionalSubstanceFlow; - - Interfaces.SubstancePort_b port_a "Inflow" - annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); - - parameter Modelica.Units.SI.MolarEnthalpy MolarHeat=0; - equation - port_a.q = q; - - port_a.h_outflow = MolarHeat; - - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ - 100,100}}), graphics={ - Rectangle( - extent={{-100,-42},{100,40}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Polygon( - points={{-48,20},{50,0},{-48,-21},{-48,20}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Text( - extent={{-220,-80},{220,-60}}, - textString="%name", - lineColor={128,0,255})}), Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceOutflow; - - model Clearance "Physiological Clearance" - extends Boundaries.Internal.ConditionalSolutionFlow( - final SolutionFlow=Clearance/K); - extends Interfaces.PartialSubstanceSensor; - - parameter Modelica.Units.SI.VolumeFlowRate Clearance=0 - "Physiological clearance of the substance if useSolutionFlowInput=false" - annotation (HideResult=true, Dialog(enable=not useSolutionFlowInput)); - - parameter Real K(unit="1")=1 - "Coefficient such that Clearance = K*solutionFlow"; - - Modelica.Units.SI.MolarFlowRate molarClearance - "Current molar clearance"; - - equation - molarClearance = q*K; - - port_a.q = molarClearance * x; - - assert(molarClearance>=-Modelica.Constants.eps, "Clearance can not be negative!"); - - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,-100},{100,50}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Polygon( - points={{80,25},{-80,0},{80,-25},{80,25}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Text( - extent={{-150,-90},{150,-50}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-100,-30},{100,-50}}, - lineColor={0,0,0}, - textString="K=%K")}), Documentation(revisions=" -

2009-2015 by Marek Matejak, Charles University, Prague, Czech Republic

-")); - end Clearance; - - model Degradation "Degradation of the substance" - extends Interfaces.PartialSubstanceSensor; - - parameter Modelica.Units.SI.Time HalfTime - "Degradation half time. The time after which will remain half of initial concentration in the defined volume when no other generation, clearence and degradation exist."; - - equation - port_a.q = (Modelica.Math.log(2)/HalfTime)*x*amountOfSolution; - - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Rectangle( - extent={{-100,-100},{100,58}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Polygon( - points={{64,26},{-78,0},{64,-26},{64,26}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Text( - extent={{-148,-82},{152,-42}}, - textString="%name", - lineColor={128,0,255}), - Text( - extent={{-100,54},{100,28}}, - lineColor={0,0,0}, - textString="t1/2 = %HalfTime s"), - Polygon( - points={{54,24},{54,-24},{44,-22},{44,22},{54,24}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Polygon( - points={{30,20},{30,-20},{20,-18},{20,18},{30,20}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Polygon( - points={{8,16},{8,-16},{-2,-14},{-2,14},{8,16}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Polygon( - points={{-12,12},{-12,-12},{-22,-10},{-22,10},{-12,12}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Polygon( - points={{-34,8},{-34,-8},{-44,-6},{-44,6},{-34,8}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Polygon( - points={{-56,4},{-56,-4},{-66,-2},{-66,2},{-56,4}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid)}), - Documentation(revisions=" - - - - - - - - - - - - - - - - - -
Author:Marek Matejak
Copyright:In public domains
By:Charles University, Prague
Date of:2009-2020
-")); - end Degradation; - - model Buffer - "Source of substance bounded to constant amount of buffer to reach linear dependence between concentration and electrochemical potential" - extends Icons.Buffer; - extends Interfaces.PartialSubstanceInSolution( - a(start = a_start)); - - parameter Modelica.Units.SI.MoleFraction a_start=1e-7 - "Initial value of mole fraction of the buffered substance"; - - parameter Modelica.Units.SI.AmountOfSubstance BufferValue=0.001 - "Fixed buffer value (slope between amount of buffered substance and -log10(activity)) if useBufferValueInput=false" - annotation (HideResult=true, Dialog(enable=not useBufferValueInput)); - - parameter Boolean useBufferValueInput = false - "Is buffer value of the substance an input?" - annotation(Evaluate=true, HideResult=true, choices(checkBox=true),Dialog(group="Conditional inputs")); - - extends Interfaces.ConditionalKinetics(KC=1/(Modelica.Constants.R*298.15)); - - Real bufferValue(final unit="1"); - - Modelica.Blocks.Interfaces.RealInput bufferValueInput( - final unit="mol/mol", - start=BufferValue)=bufferValue - if useBufferValueInput annotation (HideResult=true, Placement(transformation( - extent={{-120,-20},{-80,20}}))); - - Real xref; - Modelica.Units.SI.AmountOfSubstance nFreeBuffer(start=-log10(a_start) - *BufferValue) "amount of base molecules without H+"; - Modelica.Units.SI.MoleFraction xFreeBuffer; - - protected - Modelica.Units.SI.MolarEnthalpy streamEnthalpy; - - constant Real InvLog_10=1/log(10); - initial equation - xFreeBuffer = -log10(a_start)*(bufferValue/solution.n); - - equation - if not useBufferValueInput then - bufferValue = BufferValue; - end if; - - der(nFreeBuffer) = -port_a.q; - // <- This is mathematically the same as two following lines. However, the differential solvers can handle the log10n much better. :-) - //der(log10nFreeBuffer)=(InvLog_10)*(port_a.q/nFreeBuffer); - //nFreeBuffer = 10^log10nFreeBuffer; - - xFreeBuffer = nFreeBuffer/solution.n; - // port_a.q = (solution.n*KC)*(xFreeBuffer - xref); - port_a.q = KC*(Modelica.Constants.R*solution.T*log(xFreeBuffer) - Modelica.Constants.R*solution.T*log(xref)); //alternative kinetics - xref = -log10(a)*(bufferValue/solution.n); - - //solution flows - streamEnthalpy = actualStream(port_a.h_outflow); - - solution.dH =streamEnthalpy*port_a.q - der(molarEnthalpy)*nFreeBuffer; - solution.i = Modelica.Constants.F * z * port_a.q - Modelica.Constants.F*der(z)*nFreeBuffer; - solution.dV = molarVolume * port_a.q - der(molarVolume)*nFreeBuffer; - - //extensive properties - solution.nj=0; - solution.mj=-nFreeBuffer*stateOfMatter.molarMassOfBaseMolecule(substanceData); - solution.Vj=-nFreeBuffer*molarVolume; - solution.Gj=-nFreeBuffer*port_a.u; - solution.Qj=-Modelica.Constants.F*nFreeBuffer*z; - solution.Ij=-(1/2) * ( nFreeBuffer * z^2); - - annotation ( Icon(coordinateSystem( - preserveAspectRatio=false,extent={{-100,-100},{100,100}}), - graphics={ - Text( - extent={{-82,62},{92,24}}, - textString="%name", - lineColor={128,0,255})}), - Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end Buffer; - - model SubstanceInflowT - "Molar pump of substance at defined temperature to system" - extends Interfaces.ConditionalSubstanceFlow; - - Interfaces.SubstancePort_b port_b "Outflow" - annotation (Placement(transformation(extent={{90,-10},{110,10}}))); - - outer Modelica.Fluid.System system "System wide properties"; - - replaceable package stateOfMatter = - Chemical.Interfaces.Incompressible constrainedby Chemical.Interfaces.StateOfMatter - "Substance model to translate data into substance properties" - annotation (choices( - choice(redeclare package stateOfMatter = - Chemical.Interfaces.Incompressible "Incompressible"), - choice(redeclare package stateOfMatter = - Chemical.Interfaces.IdealGas "Ideal Gas"), - choice(redeclare package stateOfMatter = - Chemical.Interfaces.IdealGasMSL "Ideal Gas from MSL"), - choice(redeclare package stateOfMatter = - Chemical.Interfaces.IdealGasShomate "Ideal Gas using Shomate model"))); - - parameter stateOfMatter.SubstanceData substanceData - "Definition of the substance" - annotation (choicesAllMatching = true); - - parameter Modelica.Units.SI.Temperature T=system.T_ambient; - equation - port_b.q = -q; - port_b.h_outflow = stateOfMatter.molarEnthalpy(substanceData,T); - - annotation ( - Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ - 100,100}}), graphics={ - Rectangle( - extent={{-100,-42},{100,40}}, - lineColor={0,0,127}, - fillColor={255,255,255}, - fillPattern=FillPattern.Solid), - Polygon( - points={{-48,20},{50,0},{-48,-21},{-48,20}}, - lineColor={0,0,127}, - fillColor={0,0,127}, - fillPattern=FillPattern.Solid), - Text( - extent={{-220,-80},{220,-60}}, - textString="%name", - lineColor={128,0,255})}), Documentation(revisions=" -

2009-2015

-

Marek Matejak, Charles University, Prague, Czech Republic

-")); - end SubstanceInflowT; -end Sources; diff --git a/Chemical/Substances.mo b/Chemical/Substances.mo index a892393..90bda23 100644 --- a/Chemical/Substances.mo +++ b/Chemical/Substances.mo @@ -1,4 +1,4 @@ -within Chemical; +within Chemical; package Substances "Definitions of substances" package IdealGasesMSL diff --git a/Chemical/UsersGuide.mo b/Chemical/UsersGuide.mo index 3089750..944f6ca 100644 --- a/Chemical/UsersGuide.mo +++ b/Chemical/UsersGuide.mo @@ -1,4 +1,4 @@ -within Chemical; +within Chemical; package UsersGuide "User's Guide" extends Modelica.Icons.Information; @@ -17,27 +17,27 @@ class Overview "Overview"

-

Chemical substance

The chemical substance integrates the amount of the chemical substance and from the properties of the connected solution it presents the electro-chemical potential of the substance using the SubstancePort.

There are two basic states of matter: ideal gas and incompressible substance. However, the user can easily (re)define their own state of matter by inserting the correct expressions for the pure substance activity coefficient, molar volume, molar entropy and molar enthalpy, based on the current solution state (temperature, pressure, electric potential and ionic strength) and the substance data. The object-oriented design allows users to define the substance data record as part of the state of matter package. Users can select substance parameters according to the state of matter, redefining the getter functions of substance properties.

The examples work with ideal gases in case of all gaseous substance and incompressible state of matter in case of liquid or solid. The definition data are the molar mass of the substance, the number of charges of the substance, the molar heat capacity of the substance at a constant pressure, free formation enthalpy, free formation Gibbs energy and density (if incompressible) — all at a temperature of 25°C and pressure 1 bar. Since these parameters are usually recorded in chemical tables at this standard conditions. In this manner, more than 35 real chemical substances in the example package of this chemical library have already been defined. The usage of these predefined substances’ data is very simple. In the parameter dialog of the chemical substance, the correct record with this data can be selected, as shown in Figure 1.

This setting is typically the most important setting of each chemical model. All equilibrium coefficients, standard voltages, dissolution coefficients, saturated vapor pressures and so on, are automatically solved using these substance data. As a result, for example, the chemical reaction component only needs to define the stoichiometry coefficients, and the connected substances reach equilibrium at the correct equilibrium coefficient.

+

Chemical substance

The chemical substance integrates the amount of the chemical substance and from the properties of the connected solution it presents the electro-chemical potential of the substance using the SubstancePort.

There are two basic states of matter: ideal gas and incompressible substance. However, the user can easily (re)define their own state of matter by inserting the correct expressions for the pure substance activity coefficient, molar volume, molar entropy and molar enthalpy, based on the current solution state (temperature, pressure, electric potential and ionic strength) and the substance data. The object-oriented design allows users to define the substance data record as part of the state of matter package. Users can select substance parameters according to the state of matter, redefining the getter functions of substance properties.

The examples work with ideal gases in case of all gaseous substance and incompressible state of matter in case of liquid or solid. The definition data are the molar mass of the substance, the number of charges of the substance, the molar heat capacity of the substance at a constant pressure, free formation enthalpy, free formation Gibbs energy and density (if incompressible) — all at a temperature of 25°C and pressure 1 bar. Since these parameters are usually recorded in chemical tables at this standard conditions. In this manner, more than 35 real chemical substances in the example package of this chemical library have already been defined. The usage of these predefined substances’ data is very simple. In the parameter dialog of the chemical substance, the correct record with this data can be selected, as shown in Figure 1.

This setting is typically the most important setting of each chemical model. All equilibrium coefficients, standard voltages, dissolution coefficients, saturated vapor pressures and so on, are automatically solved using these substance data. As a result, for example, the chemical reaction component only needs to define the stoichiometry coefficients, and the connected substances reach equilibrium at the correct equilibrium coefficient.

-

Chemical reaction

The chemical reaction component is very general. The dissociation constant of the equilibrium is calculated from substance properties at usual in thermodynamics, for example as definition of UIPAC. For example if we want to define simple reaction A<->B with dissociation constant [B]/[A]=2 then it must be the difference between Gibbs energies of formation equal to B.DfG - A.DfG = - R * T * ln(2). Without lost of generality it is possible to select some substances as reference and give them the zero Gibbs energy of formation. The next substances created by some chemical process can be expressed from them such as example of alosteric hemoglobin calculation. The kinetics of the chemical reaction is different as usual. However the most of processes can be recalculated with sufficient precision, for example the Michaelic-Menton can be recalculated with precision of 1.5% of maximal rate.

+

Chemical reaction

The chemical reaction component is very general. The dissociation constant of the equilibrium is calculated from substance properties at usual in thermodynamics, for example as definition of UIPAC. For example if we want to define simple reaction A<->B with dissociation constant [B]/[A]=2 then it must be the difference between Gibbs energies of formation equal to B.DfG - A.DfG = - R * T * ln(2). Without lost of generality it is possible to select some substances as reference and give them the zero Gibbs energy of formation. The next substances created by some chemical process can be expressed from them such as example of alosteric hemoglobin calculation. The kinetics of the chemical reaction is different as usual. However the most of processes can be recalculated with sufficient precision, for example the Michaelic-Menton can be recalculated with precision of 1.5% of maximal rate.

-

Diffusion

Diffusion is a dynamic chemical process, wich is also equilibrating of electro-chemical potential of the substance. Analogically as in chemical reaction the speed of diffucion can be calculated as coefficient C multiplied by electro-chemical gratient. C can be a parammeter or input expressed from distance, substance and solution properties.

+

Diffusion

Diffusion is a dynamic chemical process, wich is also equilibrating of electro-chemical potential of the substance. Analogically as in chemical reaction the speed of diffucion can be calculated as coefficient C multiplied by electro-chemical gratient. C can be a parammeter or input expressed from distance, substance and solution properties.

-

Henry's law, Raoult's law or Sieverts' law

Surprisingly, all these laws has the same basis = equilibrium of electro-chemical potential. The most of problems in data is caused by wrong selection of standard state as 1 mol/kg or 1 mol/L. Please avoid these assumptions of these totally confused states and use only mole fractions instead of each molality or molarity - the world will be much better (I promise).

+

Henry's law, Raoult's law or Sieverts' law

Surprisingly, all these laws has the same basis = equilibrium of electro-chemical potential. The most of problems in data is caused by wrong selection of standard state as 1 mol/kg or 1 mol/L. Please avoid these assumptions of these totally confused states and use only mole fractions instead of each molality or molarity - the world will be much better (I promise).

-

Semipermeable membrane

The same as before - just equilibrating the electro-chemical potentials. A result is the Donnan's equilibrium, Nernst potentials of the ions and the membrane electric potential. Transporting water through membrane is reaching the osmotic equilibrium (The real one, not the simplified one defined by osmotic pressure lineary dependent on impermeable substance concentration).

+

Semipermeable membrane

The same as before - just equilibrating the electro-chemical potentials. A result is the Donnan's equilibrium, Nernst potentials of the ions and the membrane electric potential. Transporting water through membrane is reaching the osmotic equilibrium (The real one, not the simplified one defined by osmotic pressure lineary dependent on impermeable substance concentration).

-

Chemical speciation

The chemical speciation is for macromolecule composed with independent subunits is specific conformations. For example the hemoglobin is tetramer, which can be in two conformation: relaxed and tensed. In each of this conformation it has different afinities (different dissociation constant) for binding oxygen in each of four independent subunits. This alosteric effect can be modeled using speciation such as in Allosteric_Hemoglobin2_MWC. However the result should be the same as using the detailed reaction model Allosteric_Hemoglobin_MWC.

+

Chemical speciation

The chemical speciation is for macromolecule composed with independent subunits is specific conformations. For example the hemoglobin is tetramer, which can be in two conformation: relaxed and tensed. In each of this conformation it has different afinities (different dissociation constant) for binding oxygen in each of four independent subunits. This alosteric effect can be modeled using speciation such as in Allosteric_Hemoglobin2_MWC. However the result should be the same as using the detailed reaction model Allosteric_Hemoglobin_MWC.

")); @@ -61,7 +61,7 @@ class Connectors "Connectors"

u .. electro-chemical potential of the chemical substance

q .. molar flow of the chemical substance

-


Chemical.Interfaces.SubstancePort

+


Chemical.Interfaces.SubstancePort

@@ -77,7 +77,7 @@ class Connectors "Connectors"

x_mass .. mass fraction of the chemical substance in solution

m_flow .. mass flow of the chemical substance

-


Chemical.Interfaces.SubstanceMassPort

+


Chemical.Interfaces.SubstanceMassPort

@@ -85,7 +85,7 @@ class Connectors "Connectors"

c .. molar concentration per liter of the chemical substance in solution

q .. molar flow of the chemical substance

-


Chemical.Interfaces.SubstanceMolarityPort

+


Chemical.Interfaces.SubstanceMolarityPort

diff --git a/Chemical/package.mo b/Chemical/package.mo index d3bc9cb..d988323 100644 --- a/Chemical/package.mo +++ b/Chemical/package.mo @@ -31,7 +31,7 @@ conversion(

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

", info=" -

During each electro-chemical process an electro-chemical potential of the substances is equilibrating and all thermodynamical properties of the homogenous chemical solutions are evaluated.

+

During each electro-chemical process an electro-chemical potential of the substances is equilibrating and all thermodynamical properties of the homogenous chemical solutions are evaluated.

Processes: chemical reactions, gas dissolution, diffusion, membrane transports, osmotic fluxes, electrochemical cells, electrodes, ..

Please see the overview.

")); diff --git a/Chemical/package.order b/Chemical/package.order index 703b4c0..4f89fba 100644 --- a/Chemical/package.order +++ b/Chemical/package.order @@ -9,6 +9,5 @@ Icons Examples Interfaces UsersGuide -Components Sensors -Sources +Obsolete