modelChemicalReaction

Chemical Reaction

Extends from Physiolibrary.Chemical.Interfaces.ConditionalVolume (Chemical processes can be modeled with or without(normalized to 1 liter) variable solution volume), Physiolibrary.Chemical.Interfaces.ConditionalHeatPort (Partial model to include a conditional HeatPort in order to describe the power loss via a thermal network).

Information

s₁·S₁ + .. + s_nS·S_nS <-> p₁·P₁ + .. + p_nP·P_nP

k_f·volume·product(S.^s)	forward rate
k_b·volume·product(P.^p)	backward rate
K_aT = k_f/k_b = product(P.^p) / product(S.^s)	equilibrium
log(K_aT/K_Base) = (-ΔH/R)·(1/T_heatPort - 1/T_K)	van't Hoff's equation
Δ_rG⁰= ΔH - T·ΔS = -R·T·log(K_aT)	Gibb's energy
ΔS = k·log(ω)	entropy

S_i	molar concentration of i-th substrate
s_i	stochiometric coefficients of i-th substrate
nS	number of substrates
P_j	molar concentration of j-th product
p_j	stochiometric coefficients of j-th product
nP	number of products
K_aT	dissociation constant at current temperature T
k_f	forward rate coefficient at current temperature T
k_b	backward rate coefficient at current temperature T
volume	solution volume
ΔH	enthalpy of the reaction
T_heatPort	current temperature T
K_Base	tabulated dissociation constant at base temperature T_K
T_K	base temperature of tabulated coefficients
ω	change of number of microstates of particles
ΔS	entropy of the reaction
Δ_rG⁰	Gibb's energy of the reaction

Type	Name	Default	Description
Types.Volume	NormalVolume (from ConditionalVolume)	0.001	1 liter
Real	K	1	Fixed dissociation constant [SI-unit] if useDissociationConstantInput=false
Real	kf	10^8	Forward reaction rate coefficient [SI unit]
Types.Fraction	solventFraction	1	Free solvent fraction in liquid (i.e. 'mol/mol' ratio between current solution and pure solvent in one liter; e.g. in plasma=0.96, in RBC=0.717)
External inputs/outputs
Boolean	useNormalizedVolume (from ConditionalVolume)	true	Normalized volume of solution is 1 liter
Boolean	useDissociationConstantInput	false	=true, if external dissociation ratio is used
Boolean	useForwardRateInput	false	=true, if external forward rate is used
Boolean	useHeatPort (from ConditionalHeatPort)	false	=true, if HeatPort is enabled
Reaction type › Substrates
Integer	nS	1	Number of substrates types
Types.StoichiometricNumber[nS]	s	ones(nS)	Stoichiometric reaction coefficient for substrates
Modelica.Units.SI.ActivityCoefficient[nS]	as	ones(nS)	Activity coefficients of substrates
Reaction type › Products
Integer	nP	1	Number of products types
Types.StoichiometricNumber[nP]	p	ones(nP)	Stoichiometric reaction coefficients for products
Modelica.Units.SI.ActivityCoefficient[nP]	ap	ones(nP)	Activity coefficients of products
Temperature dependence
Types.Temperature	T (from ConditionalHeatPort)	310.15	Fixed device temperature if useHeatPort = false
Types.Temperature	TK	298.15	Base temperature
Types.MolarEnergy	dH	0	Standard Enthalpy Change (negative=exothermic)

Type	Name	Default	Description
Types.RealIO.VolumeInput	solutionVolume (from ConditionalVolume)	volume	Volume of solution
Modelica.Blocks.Interfaces.RealInput	dissociationConstant	KBase	Dissociation coefficient [SI-unit]
Physiolibrary.Chemical.Interfaces.ChemicalPort_b[nP]	products		Products
Physiolibrary.Chemical.Interfaces.ChemicalPort_a[nS]	substrates		Substrates
Thermal.Interfaces.HeatPort_a	heatPort (from ConditionalHeatPort)
Modelica.Blocks.Interfaces.RealInput	forwardRateCoefficient	forwardRate	Reaction forward rate coefficient [SI-unit]

Type	Name	Description
Real	KaT	Dissociation constant at current temperature
Types.MolarFlowRate	rr	Reaction molar flow rate
Types.Volume	volume (from ConditionalVolume)	Solution volume
Types.Temperature	T_heatPort (from ConditionalHeatPort)	Temperature of HeatPort
Types.HeatFlowRate	lossHeat (from ConditionalHeatPort)	Loss heat leaving component via HeatPort
Real	KBase	dissociation constant at TK
Real	forwardRate

2013-2015 by Marek Matejak, Charles University, Prague, Czech Republic