Reaktoro A unified framework for modeling chemically reactive systems
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.

ReactionRate, EquilibriumConstant

## ◆ 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)

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