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Simple reaction (Chemical.Examples.SimpleReactionS) using an analogy …
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…of concept from ThermofluidStream
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@MarekMatejak
MarekMatejak committed Nov 25, 2023
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76 changes: 76 additions & 0 deletions Chemical/Examples.mo
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Original file line number Diff line number Diff line change
Expand Up @@ -6209,4 +6209,80 @@ extends Modelica.Icons.ExamplesPackage;
</html>"));
end ElectrochemicalAcetateProduction;
end ClimateChange;

model SimpleReactionS "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.Components.Solution solution
annotation (Placement(transformation(extent={{-100,-100},{100,100}})));

Chemical.Components.SubstanceS A(
useInlet=false,
useOutlet=true,
substanceData(MolarWeight=1),
use_mass_start=false,
amountOfSubstance_start=0.9)
annotation (Placement(transformation(extent={{-52,-8},{-32,12}})));

Chemical.Components.Process reaction(n_flow_0=7000)
annotation (Placement(transformation(extent={{-10,-8},{10,12}})));
Chemical.Components.SubstanceS 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={{42,-10},{62,10}})));

Components.Solution solution1
annotation (Placement(transformation(extent={{118,-98},{318,102}})));
Components.Substance A1(
substanceData(MolarWeight=1),
use_mass_start=false,
amountOfSubstance_start=0.9)
annotation (Placement(transformation(extent={{166,-6},{186,14}})));
Components.Reaction reaction1(nS=1, nP=1)
annotation (Placement(transformation(extent={{208,-6},{228,14}})));
Components.Substance B1(
substanceData(DfG=-R*T_25degC*log(K), MolarWeight=1),
use_mass_start=false,
amountOfSubstance_start=0.1)
annotation (Placement(transformation(extent={{280,-6},{260,14}})));
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={{46,-10},{46,-92},{60,-92},{60,-98}},
color={127,127,0}));
connect(B.inlet, reaction.outlet) annotation (Line(
points={{42,0},{42,2},{10,2}},
color={158,66,200},
thickness=0.5));
connect(reaction.inlet, A.outlet) annotation (Line(
points={{-10,2},{-32,2}},
color={158,66,200},
thickness=0.5));
connect(A1.solution, solution1.solution) annotation (Line(points={{170,-6},{170,-84},{278,-84},{278,-96}}, color={127,127,0}));
connect(B1.solution, solution1.solution) annotation (Line(points={{276,-6},{278,-6},{278,-96}}, color={127,127,0}));
connect(A1.port_a, reaction1.substrates[1]) annotation (Line(points={{186,4},{208,4}}, color={158,66,200}));
connect(reaction1.products[1], B1.port_a) annotation (Line(points={{228,4},{260,4}}, color={158,66,200}));
annotation (Documentation(revisions="<html>
<p><i>2015-2018</i></p>
<p>Marek Matejak, Charles University, Prague, Czech Republic </p>
</html>", info="<html>
<p>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.</p>
</html>"),
experiment(
StopTime=0.001,
Tolerance=1e-06,
__Dymola_Algorithm="Dassl"),
Diagram(coordinateSystem(extent={{-100,-100},{340,100}})),
Icon(coordinateSystem(extent={{-100,-100},{340,100}})),
__Dymola_experimentSetupOutput);
end SimpleReactionS;
end Examples;
75 changes: 58 additions & 17 deletions Chemical/package.mo
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Original file line number Diff line number Diff line change
Expand Up @@ -1259,12 +1259,15 @@ package Chemical "Physical Chemistry"

outer Modelica.Fluid.System system "System wide properties";

parameter Real L=1;
parameter Real L=1e-4;

Interfaces.SubstanceInlet inlet "The substance entering"
parameter Boolean useInlet = true "If true inlet is added";
parameter Boolean useOutlet = false "If true outlet is added";

Interfaces.SubstanceInlet inlet(r=r_in,n_flow=n_flow_in,u=u_in,h=h_in,n=n_in) if useInlet "The substance entering"
annotation (Placement(transformation(extent={{90,-10},{110,10}}), iconTransformation(extent={{-110,-10},{-90,10}})));

Interfaces.SubstanceOutlet outlet "The substance exiting"
Interfaces.SubstanceOutlet outlet(r=r_out,n_flow=n_flow_out,u=u_out,h=h_out,n=n_out) if useOutlet "The substance exiting"
annotation (Placement(transformation(extent={{90,-10},{110,10}})));

replaceable package stateOfMatter = Interfaces.Incompressible constrainedby Interfaces.StateOfMatter
Expand Down Expand Up @@ -1332,6 +1335,9 @@ package Chemical "Physical Chemistry"
// Modelica.SIunits.MolarHeatCapacity molarHeatCapacityCp
// "Molar heat capacity of the substance at constant pressure";

Real r_in,n_flow_in,u_in,h_in,n_in;
Real r_out,n_flow_out,u_out,h_out,n_out;

equation
//aliases
gamma = stateOfMatter.activityCoefficient(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength);
Expand Down Expand Up @@ -1361,7 +1367,7 @@ package Chemical "Physical Chemistry"
a = gamma*x;

//electro-chemical potential of the substance in the solution
outlet.u = stateOfMatter.chemicalPotentialPure(
u_out = stateOfMatter.chemicalPotentialPure(
substanceData,
temperature,
pressure,
Expand All @@ -1370,11 +1376,24 @@ package Chemical "Physical Chemistry"
+ Modelica.Constants.R*temperature*log(a)
+ z*Modelica.Constants.F*electricPotential;

outlet.h = molarEnthalpy;
der(outlet.n_flow)*L = outlet.r;
der(inlet.n_flow)*L = inlet.r - r;
h_out = molarEnthalpy;
der(n_flow_out)*L = r_out;
-der(n_flow_in)*L = r_in - r;

//der(n_flow_out/n_out)*L = r_out;
//der(n_flow_in/n_in)*L = r_in - r;

r + inlet.u = outlet.u;
r = u_in - u_out;

if not useInlet then
n_flow_in = 0;
h_in = 0;
u_in = u_out;
n_in = n_out;
end if;
if not useOutlet then
n_flow_out = 0;
end if;

annotation (
Documentation(revisions="<html>
Expand Down Expand Up @@ -1418,7 +1437,7 @@ package Chemical "Physical Chemistry"

equation
//molar mass flow
q=(inlet.n_flow + outlet.n_flow + port_c.q + port_m.m_flow/stateOfMatter.molarMassOfBaseMolecule(substanceData));
q=(n_flow_in + n_flow_out + port_c.q + port_m.m_flow/stateOfMatter.molarMassOfBaseMolecule(substanceData));

//substance mass fraction
port_m.x_mass = solution.mj/solution.m;
Expand All @@ -1430,6 +1449,7 @@ package Chemical "Physical Chemistry"
model SubstanceS "Substance in solution"
extends Icons.Substance;


Modelica.Units.SI.Concentration c(displayUnit="mmol/l")
"Molar concentration of particles";

Expand Down Expand Up @@ -1500,8 +1520,12 @@ package Chemical "Physical Chemistry"
initial equation

amountOfBaseMolecules = m_start/molarMassOfBaseMolecule;


equation

n_out = amountOfFreeMolecule;

if stateOfMatter.selfClustering(substanceData) then

//Liquid cluster theory - equilibrium:
Expand All @@ -1523,12 +1547,12 @@ package Chemical "Physical Chemistry"
//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 - outlet.n_flow*outlet.h - inlet.n_flow*inlet.h + (
amountOfBaseMolecules + q*molarEnthalpy - n_flow_out*h_out - n_flow_in*h_in + (
if (calculateClusteringHeat) then stateOfMatter.selfClusteringBondEnthalpy(
substanceData)*der(amountOfBonds) else 0)
"heat transfer from other substances in solution [J/s]";

solution.Gj =amountOfBaseMolecules*outlet.u + amountOfBonds*SelfClustering_dG
solution.Gj =amountOfBaseMolecules*u_out + amountOfBonds*SelfClustering_dG
"Gibbs energy of the substance";

else
Expand All @@ -1542,10 +1566,10 @@ package Chemical "Physical Chemistry"
solution.dH =
if (EnthalpyNotUsed) then 0
else der(molarEnthalpy)*amountOfBaseMolecules + q*molarEnthalpy
- outlet.n_flow*outlet.h - inlet.n_flow*inlet.h
- n_flow_out*h_out - n_flow_in*h_in
"heat transfer from other substances in solution [J/s]";

solution.Gj = amountOfBaseMolecules*outlet.u "Gibbs energy of the substance [J]";
solution.Gj = amountOfBaseMolecules*u_out "Gibbs energy of the substance [J]";

end if;

Expand Down Expand Up @@ -1613,7 +1637,7 @@ package Chemical "Physical Chemistry"
equation
//the main equation

n_flow = kC * du * exp(-kE*abs(du));
n_flow = - kC * du * exp(-kE*abs(du));

annotation ( Documentation(revisions="<html>
<p><i>2009-2015 by </i>Marek Matejak, Charles University, Prague, Czech Republic </p>
Expand Down Expand Up @@ -5520,6 +5544,10 @@ end solution_temperature_;
input Modelica.Units.SI.MolarEnthalpy h
"Enthalphy of the substance";

input Modelica.Units.SI.AmountOfSubstance n
"Amount of substance";


annotation (Icon(coordinateSystem(preserveAspectRatio=true), graphics={
Polygon(
points={{-100,100},{-40,0},{-100,-100},{100,0},{-100,100}},
Expand Down Expand Up @@ -5581,6 +5609,9 @@ end solution_temperature_;
output Modelica.Units.SI.MolarEnthalpy h
"Enthalphy of the substance";

output Modelica.Units.SI.AmountOfSubstance n
"Amount of substance";

annotation (
Icon(coordinateSystem(preserveAspectRatio=true), graphics={
Polygon(
Expand Down Expand Up @@ -5631,7 +5662,7 @@ end solution_temperature_;

partial model SISOFlow "Base Model with basic flow eqautions for SISO"

parameter Real L=1 "Inertance of the molar flow" annotation (Dialog(tab="Advanced"));
parameter Real L=1e-4 "Inertance of the molar flow" annotation (Dialog(tab="Advanced"));
parameter Modelica.Units.SI.MolarFlowRate n_flow_0=0 "Initial value for n_flow"
annotation (Dialog(
tab="Initialization",
Expand All @@ -5651,24 +5682,34 @@ end solution_temperature_;
protected
Modelica.Units.SI.ChemicalPotential u_in=inlet.u "Electro-chemical potential of substance entering";
Modelica.Units.SI.MolarEnthalpy h_in=inlet.h "Enthalpy of substance enetering";
Modelica.Units.SI.AmountOfSubstance n_in=inlet.n "Amount of substance enetering";


//outlet state quantities
Modelica.Units.SI.ChemicalPotential u_out "Electro-chemical potential of substance exiting";
Modelica.Units.SI.MolarEnthalpy h_out "Enthalpy of substance exiting";
Modelica.Units.SI.AmountOfSubstance n_out "Amount of substance exiting";


initial equation
n_flow = n_flow_0;
equation

inlet.n_flow + outlet.n_flow = 0;
outlet.r = inlet.r - der(inlet.n_flow) * L;
outlet.r = inlet.r + der(inlet.n_flow) * L;

//r = u_out - u_in;

//outlet.r = inlet.r + der(inlet.n_flow/n_in) * L;

u_out = u_in + du;
u_out - u_in = du;

outlet.u = u_out;
outlet.h = h_out;
outlet.n = n_out;

h_out = h_in;
n_out = n_in;

annotation (Documentation(info="<html>
<p>Interface class for all components with an Inlet and an Outlet and a molarflow without a mass storage between.</p>
Expand Down

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