FormationReaction Class Reference

A class to represent a formation reaction of a chemical species. More...

#include <FormationReaction.hpp>

Public Member Functions
	FormationReaction ()
	Construct a default FormationReaction object.
auto	clone () const -> FormationReaction
	Return a deep copy of this FormationReaction object.
auto	withReactants (Pairs< Species, double > const &reactants) const -> FormationReaction
	Return a duplicate of this FormationReaction object with new reactant species in the formation reaction.
auto	withEquilibriumConstant (real const &lgK0) const -> FormationReaction
	Return a duplicate of this FormationReaction object with new reaction thermodynamic model function. More...
auto	withProductStandardVolume (real const &V0p) const -> FormationReaction
	Return a duplicate of this FormationReaction object with new standard molar volume function for the product species. More...
auto	withProductStandardVolumeModel (Model< real(real, real)> fn) const -> FormationReaction
	Return a duplicate of this FormationReaction object with new standard molar volume function for the product species. More...
auto	withReactionStandardThermoModel (const ReactionStandardThermoModel &fn) const -> FormationReaction
	Return a duplicate of this FormationReaction object with a new reaction standard thermodynamic model function.
auto	initialized () const -> bool
	Return true if this FormationReaction object has been initialized with reactants and a reaction thermodynamic model.
auto	reactants () const -> const Pairs< Species, double > &
	Return the reactant species in the formation reaction.
auto	stoichiometry (String reactant) const -> double
	Return the stoichiometric coefficient of a reactant with given name in the formation reaction.
auto	productStandardVolumeModel () const -> const Model< real(real, real)> &
	Return the standard molar volume function of the product species.
auto	reactionThermoModel () const -> const ReactionStandardThermoModel &
	Return the reaction thermodynamic model function of the formation reaction.
auto	createStandardThermoModel () const -> StandardThermoModel
	Construct the standard thermodynamic model function of the product species. More...

Detailed Description

A class to represent a formation reaction of a chemical species.

Member Function Documentation

withEquilibriumConstant()

auto withEquilibriumConstant

(

real const &

lgK0

)

const -> FormationReaction

Return a duplicate of this FormationReaction object with new reaction thermodynamic model function.

This method sets a constant equilibrium constant for the formation reaction. It also sets the standard molar enthalpy and volume of the reaction to zero.

For a more advanced thermodynamic model setup, use methods withProductStandardVolumeModel and withReactionStandardThermoModel.

Parameters

lgK0	The equilibrium constant of the reaction (in log base 10)

withProductStandardVolume()

auto withProductStandardVolume

(

real const &

V0p

)

const -> FormationReaction

Return a duplicate of this FormationReaction object with new standard molar volume function for the product species.

The standard molar volume of the product species is needed to enable the calculation of the standard molar volume of the reaction.

Warning

Ensure the standard molar volume of the product species is set using either withProductStandardVolume or withProductStandardVolumeModel. Calling withEquilibriumConstant also sets the standard molar volume of the product species, but to zero.

Parameters

V0p	The constant standard molar volume of the product species (in m3/mol).

withProductStandardVolumeModel()

auto withProductStandardVolumeModel

(

Model< real(real, real)>

fn

)

const -> FormationReaction

Return a duplicate of this FormationReaction object with new standard molar volume function for the product species.

The standard molar volume of the product species is needed to enable the calculation of the standard molar volume of the reaction.

Warning

Ensure the standard molar volume of the product species is set using either withProductStandardVolume or withProductStandardVolumeModel. Calling withEquilibriumConstant also sets the standard molar volume of the product species, but to zero.

Parameters

fn	The standard molar volume model of the product species (in m3/mol).

createStandardThermoModel()

auto createStandardThermoModel

(

)

const -> StandardThermoModel

Construct the standard thermodynamic model function of the product species.

This method constructs a standard thermodynamic model function for the product species using the assigned thermodynamic model of the formation reaction. An empty model is returned if no reaction thermodynamic model has been previously assigned.

Warning

This method will throw a runtime error if methods withProductStandardVolumeModel and withReactionStandardThermoModel have not been invoked.

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

• Reaktoro/Core/FormationReaction.hpp