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

A class for querying thermodynamic and chemical properties of a chemical system. More...

#include <ChemicalProperties.hpp>

## Public Member Functions

ChemicalProperties ()
Construct a default ChemicalProperties instance.

ChemicalProperties (const ChemicalSystem &system)
Construct a ChemicalProperties instance with given ChemicalSystem.

auto update (double T, double P) -> void
Update the thermodynamic properties of the chemical system. More...

auto update (VectorConstRef n) -> void
Update the chemical properties of the chemical system. More...

auto update (double T, double P, VectorConstRef n) -> void
Update the thermodynamic and chemical properties of the chemical system. More...

auto update (double T, double P, VectorConstRef n, const ThermoModelResult &tres, const ChemicalModelResult &cres) -> void
Update the thermodynamic and chemical properties of the chemical system. More...

auto temperature () const -> Temperature
Return the temperature of the system (in units of K).

auto pressure () const -> Pressure
Return the pressure of the system (in units of Pa).

auto composition () const -> Composition
Return the molar amounts of the species (in units of mol).

auto thermoModelResult () const -> const ThermoModelResult &
Return the result of the PhaseThermoModel function of each phase.

auto chemicalModelResult () const -> const ChemicalModelResult &
Return the result of the PhaseChemicalModel function of each phase.

auto moleFractions () const -> ChemicalVector
Return the mole fractions of the species.

auto lnActivityCoefficients () const -> ChemicalVectorConstRef
Return the ln activity coefficients of the species.

auto lnActivityConstants () const -> ThermoVectorConstRef
Return the ln activity constants of the species.

auto lnActivities () const -> ChemicalVectorConstRef
Return the ln activities of the species.

auto chemicalPotentials () const -> ChemicalVector
Return the chemical potentials of the species (in units of J/mol).

auto standardPartialMolarGibbsEnergies () const -> ThermoVectorConstRef
Return the standard partial molar Gibbs energies of the species (in units of J/mol).

auto standardPartialMolarEnthalpies () const -> ThermoVectorConstRef
Return the standard partial molar enthalpies of the species (in units of J/mol).

auto standardPartialMolarVolumes () const -> ThermoVectorConstRef
Return the standard partial molar volumes of the species (in units of m3/mol).

auto standardPartialMolarEntropies () const -> ThermoVector
Return the standard partial molar entropies of the species (in units of J/(mol*K)).

auto standardPartialMolarInternalEnergies () const -> ThermoVector
Return the standard partial molar internal energies of the species (in units of J/mol).

auto standardPartialMolarHelmholtzEnergies () const -> ThermoVector
Return the standard partial molar Helmholtz energies of the species (in units of J/mol).

auto standardPartialMolarHeatCapacitiesConstP () const -> ThermoVectorConstRef
Return the standard partial molar isobaric heat capacities of the species (in units of J/(mol*K)).

auto standardPartialMolarHeatCapacitiesConstV () const -> ThermoVectorConstRef
Return the standard partial molar isochoric heat capacities of the species (in units of J/(mol*K)).

auto phaseMolarGibbsEnergies () const -> ChemicalVector
Return the molar Gibbs energies of the phases (in units of J/mol).

auto phaseMolarEnthalpies () const -> ChemicalVector
Return the molar enthalpies of the phases (in units of J/mol).

auto phaseMolarVolumes () const -> ChemicalVector
Return the molar volumes of the phases (in units of m3/mol).

auto phaseMolarEntropies () const -> ChemicalVector
Return the molar entropies of the phases (in units of J/(mol*K)).

auto phaseMolarInternalEnergies () const -> ChemicalVector
Return the molar internal energies of the phases (in units of J/mol).

auto phaseMolarHelmholtzEnergies () const -> ChemicalVector
Return the molar Helmholtz energies of the phases (in units of J/mol).

auto phaseMolarHeatCapacitiesConstP () const -> ChemicalVector
Return the molar isobaric heat capacities of the phases (in units of J/(mol*K)).

auto phaseMolarHeatCapacitiesConstV () const -> ChemicalVector
Return the molar isochoric heat capacities of the phases (in units of J/(mol*K)).

auto phaseSpecificGibbsEnergies () const -> ChemicalVector
Return the specific Gibbs energies of the phases (in units of J/kg).

auto phaseSpecificEnthalpies () const -> ChemicalVector
Return the specific enthalpies of the phases (in units of J/kg).

auto phaseSpecificVolumes () const -> ChemicalVector
Return the specific volumes of the phases (in units of m3/kg).

auto phaseSpecificEntropies () const -> ChemicalVector
Return the specific entropies of the phases (in units of J/(kg*K)).

auto phaseSpecificInternalEnergies () const -> ChemicalVector
Return the specific internal energies of the phases (in units of J/kg).

auto phaseSpecificHelmholtzEnergies () const -> ChemicalVector
Return the specific Helmholtz energies of the phases (in units of J/kg).

auto phaseSpecificHeatCapacitiesConstP () const -> ChemicalVector
Return the specific isobaric heat capacities of the phases (in units of J/(kg*K)).

auto phaseSpecificHeatCapacitiesConstV () const -> ChemicalVector
Return the specific isochoric heat capacities of the phases (in units of J/(kg*K)).

auto phaseDensities () const -> ChemicalVector
Return the densities of the phases (in units of kg/m3).

auto phaseMasses () const -> ChemicalVector
Return the masses of the phases (in units of kg).

auto phaseAmounts () const -> ChemicalVector
Return the molar amounts of the phases (in units of mol).

auto phaseVolumes () const -> ChemicalVector
Return the volumes of the phases (in units of m3).

auto volume () const -> ChemicalScalar
Return the volume of the system (in units of m3).

auto subvolume (const Indices &iphases) const -> ChemicalScalar
Return the total volume occupied by given phases (in units of m3). More...

auto fluidVolume () const -> ChemicalScalar
Return the total fluid volume of the system (in units of m3). More...

auto solidVolume () const -> ChemicalScalar
Return the total solid volume of the system (in units of m3). More...

## Detailed Description

A class for querying thermodynamic and chemical properties of a chemical system.

## Member Function Documentation

 auto update ( double T, double P ) -> void

Update the thermodynamic properties of the chemical system.

Parameters
 T The temperature in the system (in units of K) P The pressure in the system (in units of Pa)
 auto update ( VectorConstRef n ) -> void

Update the chemical properties of the chemical system.

Parameters
 n The amounts of the species in the system (in units of mol)
 auto update ( double T, double P, VectorConstRef n ) -> void

Update the thermodynamic and chemical properties of the chemical system.

Parameters
 T The temperature in the system (in units of K) P The pressure in the system (in units of Pa) n The amounts of the species in the system (in units of mol)
 auto update ( double T, double P, VectorConstRef n, const ThermoModelResult & tres, const ChemicalModelResult & cres ) -> void

Update the thermodynamic and chemical properties of the chemical system.

Parameters
 T The temperature in the system (in units of K) P The pressure in the system (in units of Pa) n The amounts of the species in the system (in units of mol) tres The result of the ThermoModel function of the chemical system. cres The result of the ChemicalModel function of the chemical system.
 auto subvolume ( const Indices & iphases ) const -> ChemicalScalar

Return the total volume occupied by given phases (in units of m3).

Parameters
 iphases The indices of the phases.
 auto fluidVolume ( ) const -> ChemicalScalar

Return the total fluid volume of the system (in units of m3).

The fluid volume is defined as the sum of volumes of all fluid phases.

 auto solidVolume ( ) const -> ChemicalScalar

Return the total solid volume of the system (in units of m3).

The solid volume is defined as the sum of volumes of all solid phases.

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