modelPartialSpeciationWithSubunitsDefinition
Extends from Chemical.Processes.Internal.PartialSpeciation (Chemical Speciation).
Information
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 |
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 |
Parameters
| Type | Name | Default | Description |
|---|---|---|---|
| Chemical.Interfaces.Definition | firstForeSubunit | dropOfCommons.DefaultSubstance | First product definition |
| Chemical.Interfaces.Definition[:] | nextForeSubunits | fill(dropOfCommons.DefaultSubstance, max(1, nP - 1)) | Definitions of next subunit_fore |
| Chemical.Interfaces.Definition | process | Chemical.Interfaces.processData(1) | Process changes of Gibbs energy, enthalpy, volume and heat capacity (subunit_fore - reactants) |
| Advanced | |||
| Modelica.Units.SI.MolarFlowRate | n_flow_reg (from PartialSpeciation) | dropOfCommons.n_flow_reg | Regularization threshold of mass flow rate |
| StateSelect | n_flowStateSelect (from PartialSpeciation) | StateSelect.default | State select for n_flow |
| Modelica.Units.SI.Time | TC (from PartialSpeciation) | 0.1 | Time constant for electro-chemical potential adaption |
| Utilities.Units.Inertance | L (from PartialSpeciation) | dropOfCommons.L | Inertance of the flow |
| Initialization › Molar flow | |||
| InitializationMethods | initN_flow (from PartialSpeciation) | Chemical.Utilities.Types.InitializationMethods.none | Initialization method for n_flow |
| Modelica.Units.SI.MolarFlowRate | n_flow_0 (from PartialSpeciation) | 0 | Initial value for n_flow |
| Utilities.Units.MolarFlowAcceleration | n_acceleration_0 (from PartialSpeciation) | 0 | Initial value for der(n_flow) |
| General › Ports | |||
| Integer | nS (from PartialSpeciation) | 0 | Number of subunits in rear macromolecule state |
| Integer | nP (from PartialSpeciation) | 0 | Number of subunits in fore macromolecule state |
| Conditional inputs | |||
| FirstProductChoice | firstForeSubunitFrom | FirstProductChoice.Process | First product definition comes from? |
Connectors
| Type | Name | Default | Description |
|---|---|---|---|
| Chemical.Interfaces.Rear[nS] | subunit_rear (from PartialSpeciation) | Subunits in rear macromolecule state | |
| Chemical.Interfaces.Fore[nP] | subunit_fore (from PartialSpeciation) | Subunits in fore macromolecule state | |
| Interfaces.SolutionPort | solution_rear (from PartialSpeciation) | To connect solution of subunits with rear state of macromolecule | |
| Interfaces.SolutionPort | solution_fore (from PartialSpeciation) | To connect solution of subunits with fore state of macromolecule | |
| Chemical.Interfaces.SolutionPort | solution (from PartialSpeciation) | To connect substance with solution, where is pressented |
Components
Revisions
2013-2020 by Marek Matejak, Charles University, Prague, Czech Republic