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	partialMolarVolumes () const -> ChemicalVectorConstRef
	Return the partial molar volume of the species in that phase (in units of m3/mol).
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

update() [1/4]

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)

update() [2/4]

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)

update() [3/4]

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)

update() [4/4]

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.

subvolume()

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.

fluidVolume()

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.

solidVolume()

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.

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

• Reaktoro/Core/ChemicalProperties.hpp
• Reaktoro/Core/ChemicalProperties.cpp