Reaktoro  A unified framework for modeling chemically reactive systems
Reaktoro::Thermo Class Reference

## Detailed Description

A type to calculate thermodynamic properties of chemical species.

#include <Thermo.hpp>

## Public Member Functions

Thermo (const Database &database)
Construct a Thermo instance with given Database instance.

auto standardPartialMolarGibbsEnergy (double T, double P, std::string species) const -> ThermoScalar
Calculate the apparent standard molar Gibbs free energy of a species (in units of J/mol). More...

auto standardPartialMolarHelmholtzEnergy (double T, double P, std::string species) const -> ThermoScalar
Calculate the apparent standard molar Helmholtz free energy of a species (in units of J/mol). More...

auto standardPartialMolarInternalEnergy (double T, double P, std::string species) const -> ThermoScalar
Calculate the apparent standard molar internal energy of a species (in units of J/mol). More...

auto standardPartialMolarEnthalpy (double T, double P, std::string species) const -> ThermoScalar
Calculate the apparent standard molar enthalpy of a species (in units of J/mol). More...

auto standardPartialMolarEntropy (double T, double P, std::string species) const -> ThermoScalar
Calculate the standard molar entropies of a species (in units of J/K). More...

auto standardPartialMolarVolume (double T, double P, std::string species) const -> ThermoScalar
Calculate the standard molar volumes of a species (in units of m3/mol). More...

auto standardPartialMolarHeatCapacityConstP (double T, double P, std::string species) const -> ThermoScalar
Calculate the standard molar isobaric heat capacity of a species (in units of J/(mol*K)). More...

auto standardPartialMolarHeatCapacityConstV (double T, double P, std::string species) const -> ThermoScalar
Calculate the standard molar isochoric heat capacity of a species (in units of J/(mol*K)). More...

auto lnEquilibriumConstant (double T, double P, std::string reaction) -> ThermoScalar
Calculate the ln equilibrium constant of a reaction. More...

auto logEquilibriumConstant (double T, double P, std::string reaction) -> ThermoScalar
Calculate the log equilibrium constant of a reaction. More...

auto hasStandardPartialMolarGibbsEnergy (std::string species) const -> bool
Return true if there is support for the calculation of the apparent standard molar Gibbs free energy of a species. More...

auto hasStandardPartialMolarHelmholtzEnergy (std::string species) const -> bool
Return true if there is support for the calculation of the apparent standard molar Helmholtz free energy of a species. More...

auto hasStandardPartialMolarInternalEnergy (std::string species) const -> bool
Return true if there is support for the calculation of the apparent standard molar internal energy of a species. More...

auto hasStandardPartialMolarEnthalpy (std::string species) const -> bool
Return true if there is support for the calculation of the apparent standard molar enthalpy of a species. More...

auto hasStandardPartialMolarEntropy (std::string species) const -> bool
Return true if there is support for the calculation of the standard molar entropies of a species. More...

auto hasStandardPartialMolarVolume (std::string species) const -> bool
Return true if there is support for the calculation of the standard molar volumes of a species. More...

auto hasStandardPartialMolarHeatCapacityConstP (std::string species) const -> bool
Return true if there is support for the calculation of the standard molar isobaric heat capacity of a species. More...

auto hasStandardPartialMolarHeatCapacityConstV (std::string species) const -> bool
Return true if there is support for the calculation of the standard molar isochoric heat capacity of a species. More...

auto speciesThermoStateHKF (double T, double P, std::string species) -> SpeciesThermoState
Calculate the thermodynamic state of an aqueous species using the HKF model. More...

auto waterThermoStateHGK (double T, double P) -> WaterThermoState
Calculate the thermodynamic state of water using the Haar–Gallagher–Kell (1984) equation of state. More...

auto waterThermoStateWagnerPruss (double T, double P) -> WaterThermoState
Calculate the thermodynamic state of water using the Wagner and Pruss (1995) equation of state. More...

## Member Function Documentation

 auto Reaktoro::Thermo::standardPartialMolarGibbsEnergy ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the apparent standard molar Gibbs free energy of a species (in units of J/mol).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarHelmholtzEnergy ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the apparent standard molar Helmholtz free energy of a species (in units of J/mol).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarInternalEnergy ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the apparent standard molar internal energy of a species (in units of J/mol).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarEnthalpy ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the apparent standard molar enthalpy of a species (in units of J/mol).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarEntropy ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the standard molar entropies of a species (in units of J/K).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarVolume ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the standard molar volumes of a species (in units of m3/mol).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarHeatCapacityConstP ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the standard molar isobaric heat capacity of a species (in units of J/(mol*K)).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::standardPartialMolarHeatCapacityConstV ( double T, double P, std::string species ) const -> ThermoScalar

Calculate the standard molar isochoric heat capacity of a species (in units of J/(mol*K)).

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
 auto Reaktoro::Thermo::lnEquilibriumConstant ( double T, double P, std::string reaction ) -> ThermoScalar

Calculate the ln equilibrium constant of a reaction.

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) reaction The reaction equation
 auto Reaktoro::Thermo::logEquilibriumConstant ( double T, double P, std::string reaction ) -> ThermoScalar

Calculate the log equilibrium constant of a reaction.

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) reaction The reaction equation
 auto Reaktoro::Thermo::hasStandardPartialMolarGibbsEnergy ( std::string species ) const -> bool

Return true if there is support for the calculation of the apparent standard molar Gibbs free energy of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarHelmholtzEnergy ( std::string species ) const -> bool

Return true if there is support for the calculation of the apparent standard molar Helmholtz free energy of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarInternalEnergy ( std::string species ) const -> bool

Return true if there is support for the calculation of the apparent standard molar internal energy of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarEnthalpy ( std::string species ) const -> bool

Return true if there is support for the calculation of the apparent standard molar enthalpy of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarEntropy ( std::string species ) const -> bool

Return true if there is support for the calculation of the standard molar entropies of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarVolume ( std::string species ) const -> bool

Return true if there is support for the calculation of the standard molar volumes of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarHeatCapacityConstP ( std::string species ) const -> bool

Return true if there is support for the calculation of the standard molar isobaric heat capacity of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::hasStandardPartialMolarHeatCapacityConstV ( std::string species ) const -> bool

Return true if there is support for the calculation of the standard molar isochoric heat capacity of a species.

Parameters
 species The name of the species
 auto Reaktoro::Thermo::speciesThermoStateHKF ( double T, double P, std::string species ) -> SpeciesThermoState

Calculate the thermodynamic state of an aqueous species using the HKF model.

Parameters
 T The temperature value (in units of K) P The pressure value (in units of Pa) species The name of the species
SpeciesThermoState
 auto Reaktoro::Thermo::waterThermoStateHGK ( double T, double P ) -> WaterThermoState

Calculate the thermodynamic state of water using the Haar–Gallagher–Kell (1984) equation of state.

Parameters
 T The temperature of water (in units of K) P The pressure of water (in units of Pa)