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

Detailed Description

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

#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 (double T, double P, const Vector &n) -> void
 Update the chemical properties of the chemical system. More...
 
auto temperature () const -> double
 Return the temperature of the system (in units of K).
 
auto pressure () const -> double
 Return the pressure of the system (in units of Pa).
 
auto composition () const -> const Vector &
 Return the molar amounts of the species (in units of mol).
 
auto system () const -> const ChemicalSystem &
 Return the chemical system.
 
auto phaseThermoModelResults () const -> const std::vector< PhaseThermoModelResult > &
 Return the result of the PhaseThermoModel function of each phase.
 
auto phaseChemicalModelResults () const -> const std::vector< PhaseChemicalModelResult > &
 Return the result of the PhaseChemicalModel function of each phase.
 
auto molarFractions () const -> ChemicalVector
 Return the molar fractions of the species.
 
auto lnActivityCoefficients () const -> ChemicalVector
 Return the ln activity coefficients of the species.
 
auto lnActivityConstants () const -> ThermoVector
 Return the ln activity constants of the species.
 
auto lnActivities () const -> ChemicalVector
 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 -> ThermoVector
 Return the standard partial molar Gibbs energies of the species (in units of J/mol).
 
auto standardPartialMolarEnthalpies () const -> ThermoVector
 Return the standard partial molar enthalpies of the species (in units of J/mol).
 
auto standardPartialMolarVolumes () const -> ThermoVector
 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 -> ThermoVector
 Return the standard partial molar isobaric heat capacities of the species (in units of J/(mol*K)).
 
auto standardPartialMolarHeatCapacitiesConstV () const -> ThermoVector
 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...
 
auto aqueous () const -> ChemicalPropertiesAqueousPhase
 Return specific chemical properties of the aqueous phase.
 

Member Function Documentation

auto Reaktoro::ChemicalProperties::update ( double  T,
double  P 
) -> void

Update the thermodynamic properties of the chemical system.

Parameters
TThe temperature in the system (in units of K)
PThe pressure in the system (in units of Pa)
auto Reaktoro::ChemicalProperties::update ( double  T,
double  P,
const Vector n 
) -> void

Update the chemical properties of the chemical system.

Parameters
TThe temperature in the system (in units of K)
PThe pressure in the system (in units of Pa)
nThe amounts of the species in the system (in units of mol)
auto Reaktoro::ChemicalProperties::subvolume ( const Indices iphases) const -> ChemicalScalar

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

Parameters
iphasesThe indices of the phases.
auto Reaktoro::ChemicalProperties::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 Reaktoro::ChemicalProperties::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: