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

A type to calculate thermodynamic properties of chemical species. More...

#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...
 

Detailed Description

A type to calculate thermodynamic properties of chemical species.

Member Function Documentation

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).

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
speciesThe name of the species
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).

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
speciesThe name of the species
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).

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
speciesThe name of the species
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).

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

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

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

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

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
speciesThe name of the species
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)).

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
speciesThe name of the species
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)).

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

Calculate the ln equilibrium constant of a reaction.

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

Calculate the log equilibrium constant of a reaction.

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
reactionThe reaction equation
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.

Parameters
speciesThe name of the species
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.

Parameters
speciesThe name of the species
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.

Parameters
speciesThe name of the species
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.

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

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

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

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

Parameters
speciesThe name of the species
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.

Parameters
speciesThe name of the species
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.

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

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

Parameters
TThe temperature value (in units of K)
PThe pressure value (in units of Pa)
speciesThe name of the species
See also
SpeciesThermoState
auto waterThermoStateHGK ( double  T,
double  P 
) -> WaterThermoState

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

Parameters
TThe temperature of water (in units of K)
PThe pressure of water (in units of Pa)
See also
WaterThermoState
auto waterThermoStateWagnerPruss ( double  T,
double  P 
) -> WaterThermoState

Calculate the thermodynamic state of water using the Wagner and Pruss (1995) equation of state.

Parameters
TThe temperature of water (in units of K)
PThe pressure of water (in units of Pa)
See also
WaterThermoState

The documentation for this class was generated from the following files:
  • Reaktoro/Thermodynamics/Core/Thermo.hpp
  • Reaktoro/Thermodynamics/Core/Thermo.cpp