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FIX specificAmountOfFreeBaseMolecule
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@MarekMatejak
MarekMatejak committed Nov 17, 2023
1 parent 5645573 commit 10bdac2
Showing 1 changed file with 49 additions and 36 deletions.
85 changes: 49 additions & 36 deletions Chemical/package.mo
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Original file line number Diff line number Diff line change
Expand Up @@ -273,7 +273,7 @@ package Chemical "Physical Chemistry"
annotation (Placement(
transformation(extent={{50,-90},{70,-70}}), iconTransformation(extent={{58,-100},
{62,-96}})));
protected
protected
parameter Modelica.Units.SI.Position positionShift(fixed=false)
"=0 absolute, otherwise negative";
Modelica.Units.SI.Position top_s;
Expand Down Expand Up @@ -345,7 +345,7 @@ package Chemical "Physical Chemistry"
parameter Boolean calculateClusteringHeat = true "Only for self clustering substances"
annotation(Evaluate=true, choices(checkBox=true), Dialog(tab = "Clustering", enable = stateOfMatter.selfClustering(substanceData)));

protected
protected
parameter Modelica.Units.SI.Mass m_start=if use_mass_start then mass_start else
amountOfSubstance_start*molarMassOfBaseMolecule;

Expand All @@ -357,6 +357,8 @@ package Chemical "Physical Chemistry"

Modelica.Units.SI.AmountOfSubstance amountOfFreeMolecule(start=
m_start*stateOfMatter.specificAmountOfFreeBaseMolecule(
m_start,
1000,
substanceData,
T=system.T_ambient,
p=system.p_ambient))
Expand Down Expand Up @@ -549,7 +551,7 @@ package Chemical "Physical Chemistry"
HideResult=true,
choices(checkBox=true),
Dialog(tab="Advanced", group="Performance"));
protected
protected
Modelica.Units.SI.ChemicalPotential du;
equation
//the main equation
Expand Down Expand Up @@ -735,7 +737,7 @@ package Chemical "Physical Chemistry"

parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient";

protected
protected
Modelica.Units.SI.ChemicalPotential du;
equation
//the main equation
Expand Down Expand Up @@ -768,7 +770,7 @@ package Chemical "Physical Chemistry"
HideResult=true,
choices(checkBox=true),
Dialog(tab="Advanced", group="Performance"));
protected
protected
Modelica.Units.SI.ChemicalPotential du;
equation
gas_port.q + liquid_port.q = 0;
Expand Down Expand Up @@ -861,7 +863,7 @@ package Chemical "Physical Chemistry"

parameter Real kE(unit="mol/J")=0 "Kinetic turnover coefficient";

protected
protected
Modelica.Units.SI.ChemicalPotential du;
equation
//the main equation
Expand Down Expand Up @@ -938,7 +940,7 @@ package Chemical "Physical Chemistry"
Modelica.Units.SI.MoleFraction xm
"Mole fraction of the macromolecule (all form of in the conformation)";

public
public
Interfaces.SolutionPort subunitSolution "The port to connect all subunits"
annotation (Placement(transformation(extent={{-70,92},{-50,112}}),
iconTransformation(extent={{30,50},{50,70}})));
Expand All @@ -958,7 +960,7 @@ package Chemical "Physical Chemistry"
choices(checkBox=true),
Dialog(tab="Advanced", group="Performance"));

protected
protected
Modelica.Units.SI.MolarEnthalpy h_mix;
equation
//amount of macromolecule (all forms in conformation)
Expand Down Expand Up @@ -1386,7 +1388,7 @@ package Chemical "Physical Chemistry"
origin={-100,0},
rotation=180)));

protected
protected
constant Modelica.Units.SI.Mass KG=1;
equation
port_a.q = 0;
Expand Down Expand Up @@ -1428,7 +1430,7 @@ package Chemical "Physical Chemistry"
origin={-100,0},
rotation=180)));

protected
protected
constant Modelica.Units.SI.Volume L=0.001;
equation
port_a.q = 0;
Expand Down Expand Up @@ -1608,7 +1610,7 @@ package Chemical "Physical Chemistry"
Real pK
"= -log10('mole-fraction based dissociation coefficient')";

protected
protected
Modelica.Units.SI.Temperature _temperature;
Modelica.Units.SI.AmountOfSubstance _n;
equation
Expand Down Expand Up @@ -1805,7 +1807,7 @@ package Chemical "Physical Chemistry"
Real pK
"= -log10('mole-fraction based dissociation coefficient')";

protected
protected
Modelica.Units.SI.Temperature _temperature;
Modelica.Units.SI.AmountOfSubstance _n;
equation
Expand Down Expand Up @@ -1975,7 +1977,7 @@ package Chemical "Physical Chemistry"
"Pressure"
annotation (HideResult=true,Placement(transformation(extent={{-120,-100},
{-80,-60}}),iconTransformation(extent={{-120,-100},{-80,-60}})));
protected
protected
Modelica.Units.SI.MoleFraction SelfClustering_K=exp(-SelfClustering_dG/(
Modelica.Constants.R*temperature))
"Dissociation constant of hydrogen bond between base molecules";
Expand Down Expand Up @@ -2180,7 +2182,7 @@ package Chemical "Physical Chemistry"

Modelica.Units.SI.AmountOfSubstance n "Current amount of the substance";

protected
protected
constant Modelica.Units.SI.Mass KG=1;
equation
if not useMolalityInput then
Expand Down Expand Up @@ -2263,7 +2265,7 @@ package Chemical "Physical Chemistry"

Modelica.Units.SI.AmountOfSubstance n "Current amount of the substance";

protected
protected
constant Modelica.Units.SI.Volume L=0.001;
equation
if not useMolarityInput then
Expand Down Expand Up @@ -2682,7 +2684,7 @@ package Chemical "Physical Chemistry"
*BufferValue) "amount of base molecules without H+";
Modelica.Units.SI.MoleFraction xFreeBuffer;

protected
protected
Modelica.Units.SI.MolarEnthalpy streamEnthalpy;

constant Real InvLog_10=1/log(10);
Expand Down Expand Up @@ -3035,7 +3037,7 @@ package Chemical "Physical Chemistry"
Modelica.Units.SI.ActivityOfSolute a
"Activity of the substance (mole-fraction based)";

protected
protected
Modelica.Units.SI.ActivityCoefficient gamma
"Activity coefficient of the substance";

Expand Down Expand Up @@ -3138,7 +3140,7 @@ package Chemical "Physical Chemistry"

extends PartialSubstance;

protected
protected
Modelica.Units.SI.AmountOfSubstance amountOfSolution
"Amount of all solution particles";

Expand Down Expand Up @@ -3477,6 +3479,8 @@ package Chemical "Physical Chemistry"
replaceable function specificAmountOfFreeBaseMolecule
"Amount of substance free base molecule per mass of the substance"
extends Modelica.Icons.Function;
input Modelica.Units.SI.Mass massH2O "Mass of H2O";
input Modelica.Units.SI.AmountOfSubstance nSolution "Amount of substances in solution";
input SubstanceData substanceData "Data record of substance";
input Modelica.Units.SI.Temperature T=298.15 "Temperature";
input Modelica.Units.SI.Pressure p=100000 "Pressure";
Expand Down Expand Up @@ -3814,7 +3818,7 @@ end solution_temperature_;
input Modelica.Units.SI.MoleFraction I=0
"Ionic strengh (mole fraction based)";
output Real specificAmountOfSubstance(unit="mol/kg") "Amount of substance particles per its mass";
protected
protected
Modelica.Units.SI.MolarEnergy SelfClustering_dG;
Real SelfClustering_K;
algorithm
Expand All @@ -3833,6 +3837,8 @@ end solution_temperature_;
redeclare function specificAmountOfFreeBaseMolecule
"Amount of substance free base molecule per mass of the substance"
extends Modelica.Icons.Function;
input Modelica.Units.SI.Mass massH2O "Mass of H2O";
input Modelica.Units.SI.AmountOfSubstance nSolution "Amount of substances in solution";
input SubstanceData substanceData "Data record of substance";
input Modelica.Units.SI.Temperature T=298.15 "Temperature";
input Modelica.Units.SI.Pressure p=100000 "Pressure";
Expand All @@ -3841,9 +3847,9 @@ end solution_temperature_;
input Modelica.Units.SI.MoleFraction I=0 "Ionic strengh (mole fraction based)";
output Real specificAmountOfFreeBaseMolecule(unit="mol/kg")
"Amount of substance free base molecule per substance mass";
protected
protected
Modelica.Units.SI.MolarEnergy SelfClustering_dG;
Real SelfClustering_K;
Real SelfClustering_K,amountOfBaseMolecules,x;
algorithm
if not selfClustering(substanceData) then
specificAmountOfFreeBaseMolecule := 1/substanceData.MolarWeight;
Expand All @@ -3852,7 +3858,14 @@ end solution_temperature_;
selfClusteringBondEntropy(substanceData);

SelfClustering_K := exp(-SelfClustering_dG/(Modelica.Constants.R*T));
specificAmountOfFreeBaseMolecule :=(1- SelfClustering_K/(SelfClustering_K + 1)) / substanceData.MolarWeight;

amountOfBaseMolecules:=massH2O/substanceData.MolarWeight;
x:=((2*SelfClustering_K+nSolution/amountOfBaseMolecules) -
sqrt((4*SelfClustering_K*nSolution/amountOfBaseMolecules)+
(nSolution/amountOfBaseMolecules)^2)) / (2*(SelfClustering_K^2));

specificAmountOfFreeBaseMolecule := (x*nSolution)/massH2O;

end if;
annotation (Inline=true, smoothOrder=2);
end specificAmountOfFreeBaseMolecule;
Expand All @@ -3872,7 +3885,7 @@ end solution_temperature_;

output Modelica.Units.SI.SpecificEnthalpy specificEnthalpy
"Specific enthalpy";
protected
protected
Modelica.Units.SI.MolarEnergy SelfClustering_dG;
Real SelfClustering_K;
algorithm
Expand Down Expand Up @@ -3907,7 +3920,7 @@ end solution_temperature_;

output Modelica.Units.SI.SpecificVolume specificVolume
"Specific volume";
protected
protected
Modelica.Units.SI.MolarEnergy SelfClustering_dG;
Real SelfClustering_K;
algorithm
Expand Down Expand Up @@ -3939,7 +3952,7 @@ end solution_temperature_;
"Ionic strengh (mole fraction based)";
output Modelica.Units.SI.SpecificHeatCapacity specificHeatCapacityCp
"Specific heat capacity at constant pressure";
protected
protected
Modelica.Units.SI.MolarEnergy SelfClustering_dG;
Real SelfClustering_K;
algorithm
Expand All @@ -3964,7 +3977,7 @@ end solution_temperature_;

redeclare function extends temperature
"Temperature of substance from its enthalpy"
protected
protected
Modelica.Units.SI.SpecificEnthalpy baseSpecificEnthalpy;
algorithm

Expand All @@ -3982,7 +3995,7 @@ end solution_temperature_;
redeclare function extends solution_temperature
"Temperature of the solution from enthalpies os substances"
// Modelica.Units.SI.MoleFraction x[size(X, 1)];
protected
protected
Modelica.Units.SI.SpecificEnthalpy solution_h_base;
/* Modelica.Units.SI.SpecificHeatCapacity solution_Cp=sum(X[i]*
substanceData[i].Cp/molarMassOfBaseMolecule(substanceData[i]) for
Expand Down Expand Up @@ -4230,7 +4243,7 @@ end solution_temperature_;


redeclare function extends temperature "Temperature of substance from its enthalpy"
protected
protected
function f_nonlinear "Solve h(data,T) for T with given h (use only indirectly via temperature_phX)"
extends Modelica.Math.Nonlinear.Interfaces.partialScalarFunction;
input Modelica.Media.IdealGases.Common.DataRecord data "Ideal gas data";
Expand All @@ -4252,7 +4265,7 @@ end solution_temperature_;
// "molar mass of solution";
// Modelica.Units.SI.MassFraction x_mass[:]=(x .* substanceData.data.MM) ./
// MM "mass fractions";
protected
protected
Modelica.Media.IdealGases.Common.DataRecord solutionData=
Modelica.Media.IdealGases.Common.DataRecord(
name="solution_temperature",
Expand Down Expand Up @@ -4362,7 +4375,7 @@ end solution_temperature_;

redeclare function extends molarEnthalpyElectroneutral
"Molar enthalpy of the pure substance in electroneutral solution, where der(Hm)=cp*der(T)"
protected
protected
parameter Real T0=298.15;
Real t=T/1000;
parameter Real A=substanceData.Cp
Expand Down Expand Up @@ -4394,7 +4407,7 @@ end solution_temperature_;

redeclare function extends molarEntropyPure
"Molar entropy of the pure substance, where der(Sm) = cp*der(T)/T"
protected
protected
parameter Real T0=298.15;
Real t=T/1000;
parameter Real A= substanceData.Cp
Expand Down Expand Up @@ -4443,7 +4456,7 @@ end solution_temperature_;

redeclare function extends molarHeatCapacityCp
"Molar heat capacity of the substance at constant pressure"
protected
protected
parameter Real T0=298.15;
Real t=T/1000;
parameter Real A= substanceData.Cp
Expand All @@ -4462,7 +4475,7 @@ end solution_temperature_;
end molarMassOfBaseMolecule;

redeclare function extends temperature "Temperature of substance from its enthalpy"
protected
protected
function f_nonlinear "Solve molarEnthalpy(data,T) for T with given molar enthalpy"
extends Modelica.Math.Nonlinear.Interfaces.partialScalarFunction;
input SubstanceData data "Ideal gas data";
Expand All @@ -4480,7 +4493,7 @@ end solution_temperature_;

redeclare function extends solution_temperature
"Temperature of the solution from enthalpies os substances"
protected
protected
Modelica.Units.SI.MolarMass bMM[size(X,1)] = molarMassOfBaseMolecule(substanceData);
//this is gas, so the self-clustering is not included:
Modelica.Units.SI.MoleFraction x[size(X,1)]=(X./molarMassOfBaseMolecule(substanceData))/
Expand Down Expand Up @@ -4738,7 +4751,7 @@ end solution_temperature_;
annotation (Placement(transformation(extent={{74,-96},{94,-76}})));


protected
protected
Modelica.Units.SI.Energy gibbsEnergy
"Gibbs energy of the solution relative to start of the simulation";

Expand Down Expand Up @@ -4850,7 +4863,7 @@ end solution_temperature_;

Modelica.Units.SI.MolarFlowRate q "Current molar solution flow";

protected
protected
constant Modelica.Units.SI.Volume OneLiter=0.001 "One liter";

equation
Expand Down

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