Reaktoro
A unified framework for modeling chemically reactive systems

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

auto stoichiometry ( std::string  species) const -> double

Return the stoichiometry of a species in the reaction equation.

Parameters
speciesThe name of the species.
auto lnEquilibriumConstant ( const ChemicalProperties properties) const -> ThermoScalar

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

Parameters
propertiesThe chemical properties of the system
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
propertiesThe chemical properties of the system
auto rate ( const ChemicalProperties properties) const -> ChemicalScalar

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

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

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