modelReaction
Extends from Interfaces.ConditionalKinetics (Input of kinetics coefficient vs. parametric kinetics coefficient).
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 |
|---|---|---|---|
| Modelica.Units.SI.StoichiometricNumber[nS] | s | ones(nS) | Stoichiometric reaction coefficient for substrates |
| Modelica.Units.SI.StoichiometricNumber[nP] | p | ones(nP) | Stoichiometric reaction coefficients for products |
| Chemical kinetics | |||
| Boolean | useKineticsInput (from ConditionalKinetics) | false | = true, if kinetics coefficient is provided via input |
| Real | KC (from ConditionalKinetics) | 1 | Chemical kinetics coefficient if useKineticsInput=false |
| Real | kE | 0 | Kinetic turnover coefficient |
| General › Ports | |||
| Integer | nS | 0 | Number of substrate types |
| Integer | nP | 0 | Number of product types |
| Advanced › Performance | |||
| Boolean | EnthalpyNotUsed | false | |
Connectors
| Type | Name | Default | Description |
|---|---|---|---|
| Modelica.Blocks.Interfaces.RealInput | kineticsCoefficientInput (from ConditionalKinetics) | kC | |
| Interfaces.SubstancePorts_b[nS] | substrates | ||
| Interfaces.SubstancePorts_b[nP] | products |
Components
| Type | Name | Default | Description |
|---|---|---|---|
| Real | kC (from ConditionalKinetics) | Current kinetics coefficient | |
| Modelica.Units.SI.MolarFlowRate | rr | Reaction molar flow rate | |
| Modelica.Units.SI.MolarEnthalpy | h_mix |
Revisions
2013-2020 by Marek Matejak, Charles University, Prague, Czech Republic