modelReaction

Chemical Reaction
Diagram of Reaction

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

ΔrS = ∑ (vi · ΔfSi) = k·log(Δrω)

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

TypeNameDefaultDescription
Modelica.Units.SI.StoichiometricNumber[nS]sones(nS)Stoichiometric reaction coefficient for substrates
Modelica.Units.SI.StoichiometricNumber[nP]pones(nP)Stoichiometric reaction coefficients for products
Chemical kinetics
BooleanuseKineticsInput (from ConditionalKinetics)false= true, if kinetics coefficient is provided via input
RealKC (from ConditionalKinetics)1Chemical kinetics coefficient if useKineticsInput=false
RealkE0Kinetic turnover coefficient
General › Ports
IntegernS0Number of substrate types
IntegernP0Number of product types
Advanced › Performance
BooleanEnthalpyNotUsedfalse

Connectors

TypeNameDefaultDescription
Modelica.Blocks.Interfaces.RealInputkineticsCoefficientInput (from ConditionalKinetics)kC
Interfaces.SubstancePorts_b[nS]substrates
Interfaces.SubstancePorts_b[nP]products

Components

TypeNameDefaultDescription
RealkC (from ConditionalKinetics)Current kinetics coefficient
Modelica.Units.SI.MolarFlowRaterrReaction molar flow rate
Modelica.Units.SI.MolarEnthalpyh_mix

Revisions

2013-2020 by Marek Matejak, Charles University, Prague, Czech Republic