Reaction Class Reference

Provide a computational representation of a chemical reaction. More...

#include <Reaction.hpp>

Public Member Functions
	Reaction ()
	Construct a default Reaction instance.
	Reaction (const ReactionEquation &equation, const ChemicalSystem &system)
	Construct a Reaction instance from a ReactionEquation instance.
	Reaction (const Reaction &other)
	Construct a copy of a Reaction instance.
virtual	~Reaction ()
	Destroy this instance.
auto	operator= (Reaction other) -> Reaction &
	Assign a Reaction instance to this instance.
auto	setName (std::string name) -> void
	Set the name of the reaction.
auto	setEquilibriumConstant (const ThermoScalarFunction &lnk) -> void
	Set the equilibrium constant function of the reaction (in natural log scale).
auto	setRate (const ReactionRateFunction &function) -> void
	Set the rate function of the reaction (in units of mol/s).
auto	name () const -> std::string
	Return the name of the reaction.
auto	equilibriumConstant () const -> const ThermoScalarFunction &
	Return the equilibrium constant function of the reaction.
auto	rate () const -> const ReactionRateFunction &
	Return the rate function of the reaction.
auto	equation () const -> const ReactionEquation &
	Return the equation of the reaction.
auto	system () const -> const ChemicalSystem &
	Return the chemical system instance of the reaction.
auto	species () const -> const std::vector< Species > &
	Return the reacting species of the reaction.
auto	indices () const -> const Indices &
	Return the indices of the reacting species of the reaction.
auto	stoichiometries () const -> VectorConstRef
	Return the stoichiometries of the reacting species of the reaction.
auto	stoichiometry (std::string species) const -> double
	Return the stoichiometry of a species in the reaction equation. More...
auto	lnEquilibriumConstant (const ChemicalProperties &properties) const -> ThermoScalar
	Calculate the equilibrium constant of the reaction (in natural log). More...
auto	lnReactionQuotient (const ChemicalProperties &properties) const -> ChemicalScalar
	Calculate the reaction quotient of the reaction (in natural log scale). More...
auto	lnEquilibriumIndex (const ChemicalProperties &properties) const -> ChemicalScalar
	Calculate the equilibrium index of the reaction as \(\ln(Q/K)\).
auto	rate (const ChemicalProperties &properties) const -> ChemicalScalar
	Calculate the rate of the reaction (in units of mol/s). More...

Detailed Description

Provide a computational representation of a chemical reaction.

The Reaction class provides a representation of a chemical reaction and operations such as the calculation of equilibrium constants at given temperature and pressure points, reaction quotients, and reaction rates.

See also

ReactionRate, EquilibriumConstant

Member Function Documentation

stoichiometry()

auto stoichiometry

(

std::string

species

)

const -> double

Return the stoichiometry of a species in the reaction equation.

Parameters

species

The name of the species.

lnEquilibriumConstant()

auto lnEquilibriumConstant

(

const ChemicalProperties &

properties

)

const -> ThermoScalar

Calculate the equilibrium constant of the reaction (in natural log).

Parameters

properties

The chemical properties of the system

lnReactionQuotient()

auto lnReactionQuotient

(

const ChemicalProperties &

properties

)

const -> ChemicalScalar

Calculate the reaction quotient of the reaction (in natural log scale).

The reaction quotient of a reaction is defined as:

\[\ln Q=\sum_{i=1}^{N}\nu_{i}\ln a_{i},\]

where \(N\) denotes the number of species in the multiphase system, \(a_{i}\) the activity of the \(i\)-th species, and \(\nu_{i}\) the stoichiometry of the \(i\)-th species in the reaction:

\[0\rightleftharpoons\sum_{i=1}^{N}\nu_{i}\alpha_{i},\]

with \(\alpha_{i}\) denoting the \(i\)-th species. The sign convention for the stoichiometric coefficients is: positive for products, negative for reactants.

Parameters

properties

The chemical properties of the system

rate()

auto rate

(

const ChemicalProperties &

properties

)

const -> ChemicalScalar

Calculate the rate of the reaction (in units of mol/s).

Parameters

properties

The thermodynamic properties of the chemical system at (T, P, n)

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The documentation for this class was generated from the following files:

• Reaktoro/Core/Reaction.hpp
• Reaktoro/Core/Reaction.cpp