From 46abf252045c989c29c702cb440f378267d428e1 Mon Sep 17 00:00:00 2001 From: "marek.matejak" Date: Thu, 6 Feb 2020 15:34:05 +0100 Subject: [PATCH] - initial implementation of equilibrium of chemical processes from article: Anirudh Bhanu Teja Nelabhotla, Rune Bakke, Carlos Dinamarca: "Performance Analysis of Biocathode in Bioelectrochemical CO2 Reduction" Catalysts, 9, 683, 2019. --- Chemical/Examples.mo | 738 ++++++++++++++++++ .../Resources/Documentation/Chemical.docx | Bin 426650 -> 432247 bytes Chemical/package.mo | 235 +++--- 3 files changed, 874 insertions(+), 99 deletions(-) diff --git a/Chemical/Examples.mo b/Chemical/Examples.mo index 2c870d8..d122f4d 100644 --- a/Chemical/Examples.mo +++ b/Chemical/Examples.mo @@ -580,6 +580,74 @@ extends Modelica.Icons.ExamplesPackage; S2 = Chemical.Interfaces.IdealGasShomate.molarEntropyPure( Oxygen_gas_Shomate_200_5000(), T); end OxygenGasOnTemperature; + + record Methan_gas "CH4(g)" + extends Chemical.Interfaces.IdealGas.SubstanceData( + MolarWeight=0.01604246, + z=0, + DfH = -74848, + DfG = -50794, + References={"http://www.vias.org/genchem/standard_enthalpies_table.html"}); + + annotation (preferredView = "info"); + end Methan_gas; + + record Methan_aqueous "CH4(aq)" + extends Chemical.Interfaces.Incompressible.SubstanceData( + MolarWeight=0.01604246, + z=0, + DfH = -88151, + DfG = -34504, + References={"http://www.vias.org/genchem/standard_enthalpies_table.html, https://webbook.nist.gov/cgi/cbook.cgi?ID=C74828&Mask=10#Solubility"}); + + annotation (preferredView = "info"); + end Methan_aqueous; + + + record AceticAcid_gas "CH3COOH(g)" + extends Chemical.Interfaces.IdealGas.SubstanceData( + MolarWeight=0.060052, + z=0, + DfH = -436071, + DfG = -378978, + References={"http://www.vias.org/genchem/standard_enthalpies_table.html, https://webbook.nist.gov/cgi/cbook.cgi?ID=C64197&Mask=10#Solubility"}); + + annotation (preferredView = "info"); + end AceticAcid_gas; + + + record AceticAcid_aqueous "CH3COOH(aq)" + extends Chemical.Interfaces.Incompressible.SubstanceData( + MolarWeight=0.060052, + z=0, + DfH = -488453, + DfG = -399600, + References={"http://www.vias.org/genchem/standard_enthalpies_table.html"}); + + annotation (preferredView = "info"); + end AceticAcid_aqueous; + + record Acetate_aqueous "CH3COO-(aq)" + extends Chemical.Interfaces.Incompressible.SubstanceData( + MolarWeight=0.059052, + z=-1, + DfH = -488871, + DfG = -372500, + References={"http://www.vias.org/genchem/standard_enthalpies_table.html"}); + annotation (preferredView = "info"); + end Acetate_aqueous; + + record Hydrogen_aqueous "H2(aq)" + extends Chemical.Interfaces.Incompressible.SubstanceData( + MolarWeight=0.00201588, + z=0, + DfH=-4157, + DfG=17740, + References={ + "http://www.vias.org/genchem/standard_enthalpies_table.html, https://webbook.nist.gov/cgi/cbook.cgi?ID=C1333740&Mask=10#Solubility"}); + annotation (preferredView = "info"); + end Hydrogen_aqueous; + end Substances; package Media @@ -6280,6 +6348,95 @@ extends Modelica.Icons.ExamplesPackage; ")); end StandardLeadAcidPotential; + model StandardElectrochemicalCell2 + "Hypothetical experiment of pure substances reaction to define the standard electrochemical cell potential" + extends Modelica.Icons.Example; + + Chemical.Components.Solution cathode(ElectricGround=false) + annotation (Placement(transformation(extent={{-90,-40},{-46,68}}))); + + Chemical.Components.Solution anode(ElectricGround=false) + annotation (Placement(transformation(extent={{60,-40},{96,70}}))); + + Chemical.Sources.PureSubstance H2O(substanceData=Substances.Water_liquid()) + annotation (Placement(transformation(extent={{-8,-36},{-28,-16}}))); + Chemical.Sources.PureSubstance O2(redeclare package stateOfMatter = + Interfaces.IdealGas, substanceData= + Chemical.Examples.Substances.Oxygen_gas()) + annotation (Placement(transformation(extent={{-80,12},{-60,32}}))); + Chemical.Sources.ExternalIdealGasSubstance H2( + substanceData=Substances.Hydrogen_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{24,32},{44,52}}))); + Chemical.Sources.PureSubstance H(substanceData=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( + nP=2, + p={2,2}, + nS=1) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={52,6}))); + Chemical.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.Components.ElectronTransfer electrone + annotation (Placement(transformation(extent={{-80,40},{-60,60}}))); + Chemical.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 FluidAdapter @@ -6576,4 +6733,585 @@ extends Modelica.Icons.ExamplesPackage;

Demonstration of compatibility with FluidPort from Modelica Standard Library.

")); end FluidAdapter2_0; + + model H2O_ElectrochemicalCell + extends Modelica.Icons.Example; + + Chemical.Components.Solution cathode(ElectricGround=false) + annotation (Placement(transformation(extent={{-88,-44},{-46,72}}))); + Chemical.Components.Solution anode(ElectricGround=false) + annotation (Placement(transformation(extent={{62,-50},{96,50}}))); + + Chemical.Components.Solution solution1(ElectricGround=false) + annotation (Placement(transformation(extent={{-30,-60},{38,6}}))); + + Chemical.Sources.ExternalIdealGasSubstance H2( + substanceData=Substances.Hydrogen_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{24,32},{44,52}}))); + Chemical.Components.Substance H(substanceData=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( + p={2,2}, + nS=1, + nP=2) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={52,6}))); + Chemical.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.Components.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}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{62,54},{82,74}}))); + Components.Substance H2O(substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{-6,-54},{14,-34}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Examples.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})); + connect(voltageSensor.n, ground.p) + annotation (Line(points={{14,74},{72,74}}, color={0,0,255})); + 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 (Documentation(info=" + + + + + + + + +
[Nelabhotla2019]Anirudh Bhanu Teja Nelabhotla, Rune Bakke, Carlos Dinamarca, \"Performance Analysis of Biocathode in Bioelectrochemical CO2 Reduction\" Catalysts, 9, 683, 2019.
+")); + end References; + + model AcetoclasticMethanogenesis + extends Modelica.Icons.Example; + Components.Solution solution + annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + Components.Substance CH3COOH( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.AceticAcid_aqueous(), + mass_start=0.001) "Acetic acid" + annotation (Placement(transformation(extent={{-72,30},{-52,50}}))); + Components.Substance CH4( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.Methan_aqueous(), + mass_start=0.001) "Methan" + annotation (Placement(transformation(extent={{26,48},{46,68}}))); + Components.Substance CO2( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.CarbonDioxide_aqueous(), + mass_start=0.001) + annotation (Placement(transformation(extent={{56,10},{76,30}}))); + Components.Substance Water( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{-14,-66},{6,-46}}))); + 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; + Components.Solution solution + annotation (Placement(transformation(extent={{-100,-100},{100,100}}))); + Components.Substance CH4( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.Methan_aqueous(), + mass_start=0.001) "Methan" + annotation (Placement(transformation(extent={{32,70},{52,90}}))); + Components.Substance CO2( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.CarbonDioxide_aqueous(), + mass_start=0.001) + annotation (Placement(transformation(extent={{-68,40},{-48,60}}))); + Components.Substance H2O( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{36,36},{56,56}}))); + 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}}))); + Components.Substance H2( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=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))); + end HydrogenotrophicMethanogenesis; + + model MethanElectrosynthesis + "Direct electron transfer (electrosynthesis reaction-bioelectrochemical methane)" + extends Modelica.Icons.Example; + + Chemical.Components.Solution cathode(ElectricGround=false) + annotation (Placement(transformation(extent={{-88,-44},{-46,72}}))); + Chemical.Components.Solution anode(ElectricGround=false) + annotation (Placement(transformation(extent={{62,-50},{96,50}}))); + + Chemical.Components.Solution solution1(ElectricGround=false) + annotation (Placement(transformation(extent={{-30,-96},{38,6}}))); + + Chemical.Sources.ExternalIdealGasSubstance CH4( + substanceData=Substances.Methan_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{22,26},{42,46}}))); + Chemical.Components.Substance H(substanceData=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={{-4,82},{16,102}}))); + Chemical.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.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.Components.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}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{62,54},{82,74}}))); + Components.Substance H2O(substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{-6,-80},{14,-60}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Examples.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{-6,32},{-26,52}}))); + Sources.ExternalIdealGasSubstance CO2( + substanceData=Chemical.Examples.Substances.CarbonDioxide_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{88,-90},{68,-70}}))); + 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={{-4,92},{-96,92},{-96,42},{-78,42}}, + color={0,0,255})); + connect(voltageSensor.n, electrone1.pin) annotation (Line( + points={{16,92},{92,92},{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,-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(voltageSensor.n, ground.p) annotation (Line(points={{16,92},{44, + 92},{44,74},{72,74}}, color={0,0,255})); + 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})); + annotation ( + experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end MethanElectrosynthesis; + + model ElectrolysisMethanation + extends Modelica.Icons.Example; + + Chemical.Components.Solution cathode(ElectricGround=false) + annotation (Placement(transformation(extent={{-86,26},{-46,72}}))); + Chemical.Components.Solution anode(ElectricGround=false) + annotation (Placement(transformation(extent={{58,26},{94,72}}))); + + Chemical.Components.Solution solution1(ElectricGround=false) + annotation (Placement(transformation(extent={{-90,-90},{92,14}}))); + + Chemical.Components.Substance H(substanceData=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( + p={2,2}, + nP=2, + nS=1) annotation (Placement(transformation( + extent={{-10,10},{10,-10}}, + rotation=270, + origin={50,16}))); + Chemical.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.Components.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}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{22,54},{42,74}}))); + Components.Substance H2O(substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{78,-28},{58,-8}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Examples.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{0,36},{-20,56}}))); + Components.Substance CH4( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.Methan_aqueous(), + mass_start=0.001) "Methan" + annotation (Placement(transformation(extent={{74,-64},{54,-44}}))); + Components.Substance CO2( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.CarbonDioxide_aqueous(), + mass_start=0.001) + annotation (Placement(transformation(extent={{-72,-76},{-52,-56}}))); + 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}}))); + Components.Substance H2( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.Hydrogen_aqueous(), + mass_start=0.001) + annotation (Placement(transformation(extent={{-76,-44},{-56,-24}}))); + 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},{-33.3333,38}}, 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},{-38.6667,38}}, color={158,66,200})); + connect(H.port_a, electrodeReaction.products[1]) + annotation (Line(points={{-64,-4},{48,-4},{48,6}}, color={158,66,200})); + connect(electrone1.port_a, electrodeReaction.products[2]) annotation (Line( + points={{68,48},{60,48},{60,-2},{52,-2},{52,6}}, color={158,66,200})); + connect(voltageSensor.n, ground.p) + annotation (Line(points={{14,74},{32,74}}, color={0,0,255})); + connect(H2.port_a, reaction.substrates[1]) annotation (Line(points={{-56,-34}, + {-30,-34},{-30,-42},{0,-42}}, color={158,66,200})); + connect(CO2.port_a, reaction.substrates[2]) annotation (Line(points={{-52,-66}, + {-30,-66},{-30,-46},{0,-46}}, color={158,66,200})); + connect(CH4.port_a, reaction.products[1]) annotation (Line(points={{54,-54}, + {40,-54},{40,-46},{20,-46},{20,-42}}, 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,-46}, + {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})); + annotation ( + experiment(StopTime=1), 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.Components.Solution cathode(ElectricGround=false) + annotation (Placement(transformation(extent={{-86,26},{-46,72}}))); + Chemical.Components.Solution anode(ElectricGround=false) + annotation (Placement(transformation(extent={{58,26},{94,72}}))); + + Chemical.Components.Solution solution1(ElectricGround=false) + annotation (Placement(transformation(extent={{-90,-90},{92,14}}))); + + Chemical.Components.Substance H(substanceData=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 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.Components.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}}))); + //(substanceData=Chemical.Examples.Substances.Electrone_solid()) + + Modelica.Electrical.Analog.Basic.Ground ground + annotation (Placement(transformation(extent={{22,54},{42,74}}))); + Components.Substance H2O(substanceData=Substances.Water_liquid(), + mass_start=1) + annotation (Placement(transformation(extent={{78,-28},{58,-8}}))); + Sources.ExternalIdealGasSubstance O2_( + substanceData=Chemical.Examples.Substances.Oxygen_gas(), + PartialPressure=100000, + TotalPressure=100000) + annotation (Placement(transformation(extent={{0,36},{-20,56}}))); + Components.Substance AcAc( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.AceticAcid_aqueous(), + mass_start=0.001) "Acetic Acid" + annotation (Placement(transformation(extent={{60,-60},{40,-40}}))); + Components.Substance CO2( + redeclare package stateOfMatter = Interfaces.Incompressible, + substanceData=Substances.CarbonDioxide_aqueous(), + mass_start=0.001) + annotation (Placement(transformation(extent={{-10,-34},{10,-14}}))); + 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}))); + 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},{-33.3333,38}}, 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},{-38.6667,38}}, color={158,66,200})); + connect(voltageSensor.n, ground.p) + annotation (Line(points={{14,74},{32,74}}, color={0,0,255})); + 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},{52.6667,52},{52.6667,40}}, 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},{47.3333,40}}, color={158,66,200})); + connect(AcAc.port_a, reaction.products[1]) annotation (Line(points={{40, + -50},{24,-50},{24,8},{52,8},{52,20}}, color={158,66,200})); + connect(H2O.port_a, reaction.products[2]) annotation (Line(points={{58, + -18},{58,-19},{48,-19},{48,20}}, color={158,66,200})); + annotation ( + experiment(StopTime=1), Documentation(revisions=" +

2015-2018

+

Marek Matejak, Charles University, Prague, Czech Republic

+")); + end ElectrochemicalAcetateProduction; + end ClimateChange; end Examples; diff --git a/Chemical/Resources/Documentation/Chemical.docx b/Chemical/Resources/Documentation/Chemical.docx index a398db2cd9fdc312d472085c659c22bc44d620ab..88f8ec45eca69031269a7df94533ca802ce0bdc6 100644 GIT binary patch delta 46469 zcmV)aK&ro*g&Oy;8WK=T0|XQR1^@^E001EXP8P(du@b`q9xye_?zep@s$|L}{VGot z-m39-+Nw$4+Z6$H{3Q{y^8yA04zP{LhIM`b05>}Y01*I}QGNy!f9!qRZrn(g;QIpm z4}>3PU1(e4ok>?qvw1BUT{Yvj)h=Msz<|o6GFi?fvq+|7`Kd4ujoPQhpfL{xbOXKL zFt7c#?_K}kFWEQ|L1yq43?}m?ISU0zCK(YY&OPFsIPu$m{-izy?FNEM$i8F^1uJL-`>BP1mo4h^=H zclR0^FM3=5o(q8u+S!rd$7(I!Ni?wlcbm6;@K+n zU(xn2)Aj)Re=E|S{z_VeBJ(Fr22?rVnV*O59N{AHqnWo%C48}IZ|LPL>Ew<#iMz!- z`R;zH2#QOUdKwT^t~(R~pW=TpCy?`dRAd2)Ko@BX5fHLtCXg%;7p@212sI3H6+s1( zbf6YGFvp%CODBC0Y@+#~mP|j9+pHTS=_YzutVR8Pe>rW(E#HK}YPs&sYuDTBwd~)6 z6>iWMkCQ5*FiEucv+xIyZ9!5#k{Uv4Mms06!5`BoMl1m&jGP2__Hl zdx_rYua-{eyhhYE4PCXmvhoZ+MT$0trxyJWJ$;4TlF8ePXR>SyRUxdKb+%dGsbMdB|W)f9V>k4oF{PjDE~uOb9E_c@wt>iaO}g 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- parameter Modelica.SIunits.AmountOfSubstance amountOfSubstance_start=if use_mass_start then mass_start/substanceData.MolarWeight else OneKg/substanceData.MolarWeight + parameter Modelica.SIunits.AmountOfSubstance amountOfSubstance_start=if use_mass_start then mass_start/substanceData.MolarWeight else OneKg/substanceData.MolarWeight "Start amount of substance base molecules (if not use_start_mass)" annotation(Dialog(group = "Initialization", enable = not use_mass_start)); @@ -309,12 +309,12 @@ package Chemical "Physical Chemistry (version 1.2.0)" protected Modelica.SIunits.AmountOfSubstance amountOfBaseMolecules(start=mass_start/substanceData.MolarWeight) "Amount of all molecules inside all clusters in compartment"; Modelica.SIunits.AmountOfSubstance amountOfFreeMolecule(start=1*mass_start/(substanceData.MolarWeight^2)) "Amount of free molecules not included inside any clusters in compartment"; - Modelica.SIunits.AmountOfSubstance amountOfParticles(start=mass_start) "Amount of particles/clusters in compartment"; + Modelica.SIunits.AmountOfSubstance amountOfParticles(start=1*mass_start) "Amount of particles/clusters in compartment"; - Modelica.SIunits.MoleFraction SelfClustering_K = exp(-SelfClustering_dG/(Modelica.Constants.R*solution.T)) "Dissociation constant of hydrogen bond between base molecules"; - Modelica.SIunits.ChemicalPotential SelfClustering_dG = substanceData.SelfClustering_dH-solution.T*substanceData.SelfClustering_dS "Gibbs energy of hydrogen bond between H2O molecules"; + Modelica.SIunits.MoleFraction SelfClustering_K = exp(-SelfClustering_dG/(Modelica.Constants.R*solution.T)) "Dissociation constant of bond between base molecules in cluster"; + Modelica.SIunits.ChemicalPotential SelfClustering_dG = substanceData.SelfClustering_dH-solution.T*substanceData.SelfClustering_dS "Gibbs energy of bond between molecules in cluster"; - Modelica.SIunits.AmountOfSubstance amountOfAdditionalBonds "Amount of hydrogen bonds between molecules in compartment"; + Modelica.SIunits.AmountOfSubstance amountOfAdditionalBonds "Amount of bonds between molecules in all clusters"; Real log10n(stateSelect=StateSelect.prefer, start=log10(mass_start/substanceData.MolarWeight)) "Decadic logarithm of the amount of all clusters in solution"; @@ -324,62 +324,60 @@ package Chemical "Physical Chemistry (version 1.2.0)" amountOfBaseMolecules = mass_start/substanceData.MolarWeight; - //only positive solution of quadratic equation is valid for initial value of x - // x = (sqrt((solution.n/(mass_start/substanceData.MolarWeight) + 2*SelfClustering_K)^2 - 4*SelfClustering_K^2)-(solution.n/(mass_start/substanceData.MolarWeight) + 2*SelfClustering_K)) / (2*SelfClustering_K^2); - // ax2 + bx + c = 0; - // D = (bb-4ac); - // x = (-b+-sqrt(D))/2a - // xx = bb/4aa - 2b*sqrt(D)/4aa + (bb-4ac)/4aa - // ax2 = bb/4a - 2b*sqrt((bb-4ac))/4a + bb/4a - c - // bx = (-bb/2a + b*sqrt((bb-4ac))/2a) equation - if substanceData.SelfClustering then + //The main accumulation equation is "der(amountOfBaseMolecules)=q" + // However, the numerical solvers can handle it in form of log10n much better. :-) + der(log10n) = (InvLog_10)*(q/amountOfBaseMolecules); + amountOfBaseMolecules = 10^log10n; - //Liquid cluster theory - equilibrium: - //x[i] = x*(K*x)^i .. mole fraction of cluster composed with i H2O 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]) + //mole fraction + x = amountOfFreeMolecule/solution.n; - amountOfParticles*(1 - SelfClustering_K*x) = amountOfFreeMolecule; - amountOfBaseMolecules*(1 - SelfClustering_K*x) = amountOfParticles; + //Molar Concentration of all water clusters + c = amountOfParticles/solution.V; - amountOfAdditionalBonds = amountOfBaseMolecules*x*SelfClustering_K; + //solution flows + solution.i = Modelica.Constants.F*z*q + Modelica.Constants.F*der(z)* + amountOfBaseMolecules; + solution.dV = molarVolume*q + der(molarVolume)*amountOfBaseMolecules; - //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 - solution.dH = molarEnthalpy*q + der(molarEnthalpy)*amountOfBaseMolecules + substanceData.SelfClustering_dH*der(amountOfAdditionalBonds); - solution.Gj = amountOfBaseMolecules*port_a.u + amountOfAdditionalBonds*SelfClustering_dG; + if not substanceData.SelfClustering then - else + //Each molecule of the substance is a separate particle amountOfParticles = amountOfFreeMolecule; amountOfBaseMolecules = amountOfFreeMolecule; amountOfAdditionalBonds = 0; - solution.dH = molarEnthalpy*q + der(molarEnthalpy)*amountOfBaseMolecules; + solution.dH = actualStream(port_a.h_outflow)*q + der(molarEnthalpy)*amountOfBaseMolecules; + solution.Gj = amountOfBaseMolecules*port_a.u; - end if; + else - //The main accumulation equation is "der(amountOfBaseMolecules)=q" - // However, the numerical solvers can handle it in form of log10n much better. :-) - der(log10n) = (InvLog_10)*(q/amountOfBaseMolecules); - amountOfBaseMolecules = 10^log10n; + //Molecules of the substance are forming bigger clusters (e.g. H2O with hydrogen bonds) - //mole fraction - x = amountOfFreeMolecule/solution.n; + //x[i] = x*(K*x)^i .. mole fraction of cluster composed with i molecules + //amountOfParticles/solution.n = x/(1-K*x); .. sum(x[i]) = mole fraction of all particles composed as clusters with the substance + //amountOfBaseMolecules/solution.n = x/((1-K*x)^2); .. sum(i*x[i]) = mole fraction of all base molecules of the substance + //amountOfHydrogenBonds/solution.n = x*x*K/((1-K*x)^2); .. sum((i-1)*x[i]) = mole fraction of all bonds between the substance in all their clusters - //Molar Concentration of all water clusters - c = amountOfParticles/solution.V; + amountOfParticles*(1 - SelfClustering_K*x) = amountOfFreeMolecule; + abs(amountOfBaseMolecules*(1 - SelfClustering_K*x)) = amountOfParticles; - //solution flows - solution.i = Modelica.Constants.F*z*q + Modelica.Constants.F*der(z)* - amountOfBaseMolecules; - solution.dV = molarVolume*q + der(molarVolume)*amountOfBaseMolecules; + amountOfAdditionalBonds = 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 + + solution.dH = actualStream(port_a.h_outflow)*q + der(molarEnthalpy)*amountOfBaseMolecules + substanceData.SelfClustering_dH*der(amountOfAdditionalBonds); + solution.Gj = amountOfBaseMolecules*port_a.u + amountOfAdditionalBonds*SelfClustering_dG; + + end if; //extensive properties solution.nj = amountOfParticles; @@ -462,6 +460,7 @@ package Chemical "Physical Chemistry (version 1.2.0)" rotation=180, origin={100,0}))); + Modelica.SIunits.MolarEnthalpy h_mix; protected Modelica.SIunits.ChemicalPotential du; equation @@ -473,6 +472,27 @@ package Chemical "Physical Chemistry (version 1.2.0)" 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) then + h_mix*(products.q*ones(nP)) + substrates.q*inStream(substrates.h_outflow) = 0; + elseif + (rr>0) 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={ @@ -662,6 +682,8 @@ package Chemical "Physical Chemistry (version 1.2.0)" Modelica.SIunits.ChemicalPotential du; equation gas_port.q + liquid_port.q = 0; + gas_port.h_outflow = inStream( liquid_port.h_outflow); + liquid_port.h_outflow = inStream( gas_port.h_outflow); du = (liquid_port.u - gas_port.u); // - (if useWaterCorrection then Modelica.Constants.R*(298.15)*log(0.01801528) else 0)); @@ -840,6 +862,9 @@ package Chemical "Physical Chemistry (version 1.2.0)" extent={{-10,-40},{10,40}}, rotation=90, origin={-30,102}))); + + protected + Modelica.SIunits.MolarEnthalpy h_mix; equation //amount of macromolecule (all forms in conformation) nm*NumberOfSubunits + subunitSolution.nj = 0; @@ -855,6 +880,21 @@ package Chemical "Physical Chemistry (version 1.2.0)" 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) then + h_mix = inStream(subunits.h_outflow) * ones(NumberOfSubunits); + elseif + (port_a.q > 0) 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; @@ -1351,10 +1391,12 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. Interfaces.SubstancePort_b port_a annotation (Placement(transformation(extent={{90,-10},{110,10}}))); equation - port_a.q = 0; port_a.u = u; + port_a.q = 0; + port_a.h_outflow = 0; + annotation ( Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ 100,100}}), graphics={ @@ -1576,7 +1618,11 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. "As ratio of molar concentration in moles per liter of solution"; equation 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)); @@ -2086,11 +2132,16 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. Interfaces.SubstancePort_a port_a annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + parameter Modelica.SIunits.MolarEnthalpy MolarEnthalpy = 0; equation if not usePotentialInput then port_a.u=U; end if; + + port_a.h_outflow = MolarEnthalpy; + + annotation ( Icon(coordinateSystem( preserveAspectRatio=false,extent={{-100,-100},{100,100}}), graphics={ @@ -2132,9 +2183,11 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. Interfaces.SubstancePort_b port_b "Outflow" annotation (Placement(transformation(extent={{90,-10},{110,10}}))); + parameter Modelica.SIunits.MolarEnthalpy MolarEnthalpy = 0; equation port_b.q = - q; + port_b.h_outflow = MolarEnthalpy; annotation ( Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ @@ -2164,9 +2217,12 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. Interfaces.SubstancePort_b port_a "Inflow" annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); + parameter Modelica.SIunits.MolarEnthalpy MolarEnthalpy = 0; equation port_a.q = q; + port_a.h_outflow = MolarEnthalpy; + annotation ( Icon(coordinateSystem(preserveAspectRatio=false,extent={{-100,-100},{ 100,100}}), graphics={ @@ -2393,30 +2449,6 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. ")); end Buffer; - model SubstanceMassAdapter - "Substance flow from mass port to substance port" - - extends Interfaces.PartialSubstanceSensor; - - parameter Real AmountOfSolutionPer1kgOfSolvent = 1 - "Amount of all particles in the solution per one kilogram of solvent"; - - Interfaces.SubstanceMassPort_a port_m "Substance mass fraction port" - annotation (Placement(transformation(extent={{-110,-10},{-90,10}}))); - - Modelica.SIunits.AmountOfSubstance ns; - Modelica.SIunits.Mass ms, mT; - equation - - 0=(port_a.q + port_m.m_flow/substanceData.MolarWeight); - - x=ns / amountOfSolution; - port_m.x_mass = ms / mT; - - ns*substanceData.MolarWeight = ms; - mT*AmountOfSolutionPer1kgOfSolvent = amountOfSolution; - - end SubstanceMassAdapter; end Sources; package Interfaces "Chemical interfaces" @@ -2430,6 +2462,9 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. flow Modelica.SIunits.MolarFlowRate q "Molar change of the substance"; + //with molar flow of substance heat energy is changing also.. + stream Modelica.SIunits.MolarEnthalpy h_outflow "Outgoing molar enthalphy"; + annotation (Documentation(revisions="

2015

Marek Matejak, Charles University, Prague, Czech Republic

@@ -2715,6 +2750,7 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. + Modelica.Constants.R*temperature*log(a) + z*Modelica.Constants.F*electricPotential; + port_a.h_outflow = molarEnthalpy; annotation ( Documentation(revisions="

2009-2015

@@ -2757,9 +2793,9 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. Modelica.SIunits.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}}))); + 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}}))); @@ -3723,7 +3759,8 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. {110,10}}), iconTransformation(extent={{90,-10},{110,10}}))); equation port_a.q + port_b.q = 0; - + port_a.h_outflow = inStream(port_b.h_outflow); + port_b.h_outflow = inStream(port_a.h_outflow); end OnePortParallel; partial model OnePortSerial @@ -3735,7 +3772,8 @@ of the modeller. Increase nFuildPorts to add an additional fluidPort. {110,10}}), iconTransformation(extent={{90,-10},{110,10}}))); equation port_a.q + port_b.q = 0; - + port_a.h_outflow = inStream(port_b.h_outflow); + port_b.h_outflow = inStream(port_a.h_outflow); end OnePortSerial; partial model ConditionalSolutionFlow @@ -4088,7 +4126,7 @@ Modelica source. ")); end SimpleChemicalMedium; - connector SubstanceMassPort + connector SubstanceMassPort Modelica.SIunits.MassFraction x_mass "Mass fraction of the substance in the solution"; @@ -4096,38 +4134,37 @@ Modelica source. flow Modelica.SIunits.MassFlowRate m_flow "Mass flow rate of the substance"; annotation (Icon(coordinateSystem(preserveAspectRatio=false)), Diagram( coordinateSystem(preserveAspectRatio=false))); - end SubstanceMassPort; + end SubstanceMassPort; - connector SubstanceMassPort_a - "Mass fraction and mass flow of the substance in the solution" - extends 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=" + 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=" +", revisions="

2015

Marek Matejak, Charles University, Prague, Czech Republic

")); - end SubstanceMassPort_a; + end SubstanceMassPort_a; connector SubstanceMassPort_b "Mass fraction and mass flow of the substance in the solution"