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Electron transfer in new concept (problem with LeadAcidBattery)
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@MarekMatejak
MarekMatejak committed Nov 26, 2023
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94 changes: 63 additions & 31 deletions Chemical/Boundaries.mo
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Original file line number Diff line number Diff line change
Expand Up @@ -4,12 +4,11 @@ extends Modelica.Icons.SourcesPackage;

model Substance "Substance in solution"
extends Icons.Substance;
extends Chemical.Boundaries.Internal.PartialSubstanceInSolution;

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

extends Internal.PartialSubstanceInSolutionWithAdditionalPorts;

parameter Boolean use_mass_start = true "use mass_start, otherwise amountOfSubstance_start"
annotation (Evaluate=true, choices(checkBox=true), Dialog(group="Initialization"));

Expand Down Expand Up @@ -96,10 +95,10 @@ extends Modelica.Icons.SourcesPackage;
//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);
//der(enthalpy) = solution.dH + n_flow*actualStream(port_a.h_outflow);
//enthalpy = molarEnthalpy*amountOfBaseMolecules + amountOfAdditionalBonds*bondEnthalpy;
solution.dH =if (EnthalpyNotUsed) then 0 else der(molarEnthalpy)*
amountOfBaseMolecules + q*molarEnthalpy - n_flow_out*h_out - n_flow_in*h_in + (
amountOfBaseMolecules + n_flow*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]";
Expand All @@ -113,31 +112,31 @@ extends Modelica.Icons.SourcesPackage;
amountOfBaseMolecules = amountOfFreeMolecule;
amountOfBonds = 0;

//der(enthalpy) = solution.dH + q*actualStream(port_a.h_outflow);
//der(enthalpy) = solution.dH + n_flow*actualStream(port_a.h_outflow);
//enthalpy = molarEnthalpy*amountOfBaseMolecules;
solution.dH =
if (EnthalpyNotUsed) then 0
else der(molarEnthalpy)*amountOfBaseMolecules + q*molarEnthalpy
else der(molarEnthalpy)*amountOfBaseMolecules + n_flow*molarEnthalpy
- n_flow_out*h_out - n_flow_in*h_in
"heat transfer from other substances in solution [J/s]";

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

end if;

//The main accumulation equation is "der(amountOfBaseMolecules)=q"
//The main accumulation equation is "der(amountOfBaseMolecules)=n_flow"
// However, the numerical solvers can handle it in form of log(n) much better. :-)
der(logn) = (q/amountOfBaseMolecules) "accumulation of amountOfBaseMolecules=exp(logn) [mol]";
der(logn) = (n_flow/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 +
solution.i = Modelica.Constants.F*z*n_flow +
Modelica.Constants.F*der(z)*amountOfBaseMolecules "change of sunstance charge [A]";
solution.dV = molarVolume*q + der(molarVolume)*amountOfBaseMolecules "change of substance volume [m3/s]";
solution.dV = molarVolume*n_flow + der(molarVolume)*amountOfBaseMolecules "change of substance volume [m3/s]";

//extensive properties
solution.nj = amountOfParticles;
Expand Down Expand Up @@ -521,7 +520,9 @@ Test package for the Boundaries package of ThermofluidStream.
Modelica.Units.SI.ActivityOfSolute a
"Activity of the substance (mole-fraction based)";

Real r;
Modelica.Units.SI.ChemicalPotential r "Inertial electro-chemical potential";

Modelica.Units.SI.MolarFlowRate n_flow "Total molar change of substance";

protected
outer Chemical.DropOfCommons dropOfCommons;
Expand Down Expand Up @@ -576,6 +577,7 @@ Test package for the Boundaries package of ThermofluidStream.
assert(-n_flow_out > n_flow_assert, "Positive massflow at Volume outlet", dropOfCommons.assertionLevel);
assert(x > 0, "Molar fraction must be positive");

n_flow = n_flow_in + n_flow_out;

//aliases
gamma = stateOfMatter.activityCoefficient(substanceData,temperature,pressure,electricPotential,moleFractionBasedIonicStrength);
Expand Down Expand Up @@ -658,30 +660,60 @@ Test package for the Boundaries package of ThermofluidStream.

end PartialSubstanceInSolution;

partial model PartialSubstanceInSolutionWithAdditionalPorts "Substance properties for components, where the substance is connected with the solution"

extends Boundaries.Internal.PartialSubstanceInSolution;

Modelica.Units.SI.MolarFlowRate q
"Molar flow rate of the substance into the component";

Interfaces.SubstanceMassPort_a port_m "Substance mass fraction port" annotation (Placement(transformation(extent={{92,-110},{112,-90}})));

Interfaces.SubstanceMolarityPort_a port_c annotation (Placement(transformation(extent={{90,90},{110,110}})));

equation
//molar mass flow
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;
port_c.c = solution.nj/solution.V;

end PartialSubstanceInSolutionWithAdditionalPorts;
annotation (Documentation(info="<html>
<p>This package contains all internal functions, partials, and other (e.g. experimental) models for the Boundaries package.</p>
</html>"));
end Internal;

model ElectronTransfer "Electron transfer from the solution to electric circuit"
extends Icons.ElectronTransfer;
extends Internal.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={{-10,88},{10,108}})));

equation

//electric
pin.v = electricPotential;
pin.i + z*Modelica.Constants.F*n_flow + 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="<html>
<p><i>2009-2015</i></p>
<p>Marek Matejak, Charles University, Prague, Czech Republic </p>
</html>"));
end ElectronTransfer;
annotation (Documentation(revisions="<html>
<p><img src=\"modelica:/ThermofluidStream/Resources/dlr_logo.png\"/>(c) 2020-2021, DLR, Institute of System Dynamics and Control</p>
Expand Down
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