ChemicalProps Class Reference

The class that computes chemical properties of a chemical system. More...

#include <ChemicalProps.hpp>

Public Member Functions
	ChemicalProps ()
	Construct a default uninitialized ChemicalProps object.
	ChemicalProps (ChemicalSystem const &system)
	Construct an uninitialized ChemicalProps object with given chemical system.
	ChemicalProps (ChemicalState const &state)
	Construct a ChemicalProps object with given chemical state of the system.
auto	update (ChemicalState const &state) -> void
	Update the chemical properties of the system. More...
auto	update (real const &T, real const &P, ArrayXrConstRef n) -> void
	Update the chemical properties of the system. More...
auto	update (ArrayXrConstRef u) -> void
	Update the chemical properties of the system with serialized data. More...
auto	update (ArrayXdConstRef u) -> void
	Update the chemical properties of the system with serialized data. More...
auto	updateIdeal (ChemicalState const &state) -> void
	Update the chemical properties of the system using ideal activity models. More...
auto	updateIdeal (real const &T, real const &P, ArrayXrConstRef n) -> void
	Update the chemical properties of the system using ideal activity models. More...
auto	serialize (ArrayStream< real > &stream) const -> void
	Serialize the chemical properties into the array stream stream. More...
auto	serialize (ArrayStream< double > &stream) const -> void
	Serialize the chemical properties into the array stream stream. More...
auto	deserialize (const ArrayStream< real > &stream) -> void
	Update the chemical properties of the system using the array stream stream. More...
auto	deserialize (const ArrayStream< double > &stream) -> void
	Update the chemical properties of the system using the array stream stream. More...
auto	stateid () const -> Index
	Return the state identification number of this ChemicalProps object. More...
auto	system () const -> ChemicalSystem const &
	Return the chemical system associated with these chemical properties.
auto	phaseProps (StringOrIndex phase) const -> ChemicalPropsPhaseConstRef
	Return the chemical properties of a phase with given index. More...
auto	extra () const -> const Map< String, Any > &
	Return the extra data produced during the evaluation of activity models.
auto	temperature () const -> real
	Return the temperature of the system (in K).
auto	pressure () const -> real
	Return the pressure of the system (in Pa).
auto	charge () const -> real
	Return the amount of electric charge in the system (in mol).
auto	chargeInPhase (StringOrIndex phase) const -> real
	Return the amount of electric charge in a phase of the system (in mol). More...
auto	chargeAmongSpecies (Indices const &indices) const -> real
	Return the amount of electric charge among a group of species in the system (in mol). More...
auto	elementAmount (StringOrIndex element) const -> real
	Return the amount of an element in the system (in mol). More...
auto	elementAmountInPhase (StringOrIndex element, StringOrIndex phase) const -> real
	Return the amount of an element in a phase of the system (in mol). More...
auto	elementAmountAmongSpecies (StringOrIndex element, Indices const &indices) const -> real
	Return the amount of an element among a group of species in the system (in mol). More...
auto	elementMass (StringOrIndex element) const -> real
	Return the mass of an element in the system (in kg). More...
auto	elementMassInPhase (StringOrIndex element, StringOrIndex phase) const -> real
	Return the mass of an element in the system (in kg). More...
auto	elementMassAmongSpecies (StringOrIndex element, Indices const &indices) const -> real
	Return the mass of an element among a group of species in the system (in kg). More...
auto	elementAmounts () const -> ArrayXr
	Return the amounts of the elements in the system (in mol).
auto	elementAmountsInPhase (StringOrIndex phase) const -> ArrayXr
	Return the amounts of the elements in a phase of the system (in mol). More...
auto	elementAmountsAmongSpecies (Indices const &indices) const -> ArrayXr
	Return the amounts of the elements among a group of species in the system (in mol). More...
auto	componentAmounts () const -> ArrayXr
	Return the amounts of the conservative components (elements and charge) in the system (in mol).
auto	componentAmountsInPhase (StringOrIndex phase) const -> ArrayXr
	Return the amounts of the conservative components (elements and charge) in a phase of the system (in mol). More...
auto	componentAmountsAmongSpecies (Indices const &indices) const -> ArrayXr
	Return the amounts of the conservative components (elements and charge) among a group of species in the system (in mol). More...
auto	speciesAmount (StringOrIndex species) const -> real
	Return the amount of a species in the system (in mol). More...
auto	speciesMass (StringOrIndex species) const -> real
	Return the mass of a species in the system. More...
auto	speciesMoleFraction (StringOrIndex species) const -> real
	Return the mole fraction of a species relative to the phase where it exists. More...
auto	speciesConcentration (StringOrIndex species) const -> real
	Return the concentration (activity divided by activity coefficient) of a species in the system. More...
auto	speciesConcentrationLg (StringOrIndex species) const -> real
	Return the lg concentration (activity divided by activity coefficient) of a species in the system. More...
auto	speciesConcentrationLn (StringOrIndex species) const -> real
	Return the ln concentration (activity divided by activity coefficient) of a species in the system. More...
auto	speciesActivityCoefficient (StringOrIndex species) const -> real
	Return the activity coefficient of a species in the system. More...
auto	speciesActivityCoefficientLg (StringOrIndex species) const -> real
	Return the lg activity coefficient of a species in the system. More...
auto	speciesActivityCoefficientLn (StringOrIndex species) const -> real
	Return the ln activity coefficient of a species in the system. More...
auto	speciesActivity (StringOrIndex species) const -> real
	Return the activity of a species in the system. More...
auto	speciesActivityLg (StringOrIndex species) const -> real
	Return the lg activity of a species in the system. More...
auto	speciesActivityLn (StringOrIndex species) const -> real
	Return the ln activity of a species in the system. More...
auto	speciesChemicalPotential (StringOrIndex species) const -> real
	Return the chemical potential of a species in the system. More...
auto	speciesStandardVolume (StringOrIndex species) const -> real
	Return the standard partial molar volume of a species in the system (in m³/mol). More...
auto	speciesStandardVolumeT (StringOrIndex species) const -> real
	Return the temperature derivative of the standard partial molar volume of a species in the system (in m³/(mol·K)). More...
auto	speciesStandardVolumeP (StringOrIndex species) const -> real
	Return the pressure derivative of the standard partial molar volume of a species in the system (in m³/(mol·Pa)). More...
auto	speciesStandardGibbsEnergy (StringOrIndex species) const -> real
	Return the standard partial molar Gibbs energy of formation of a species in the system (in J/mol). More...
auto	speciesStandardEnthalpy (StringOrIndex species) const -> real
	Return the standard partial molar enthalpy of formation of a species in the system (in J/mol). More...
auto	speciesStandardEntropy (StringOrIndex species) const -> real
	Return the standard partial molar entropy of formation of the species a the system (in J/(mol·K)). More...
auto	speciesStandardInternalEnergy (StringOrIndex species) const -> real
	Return the standard partial molar internal energy of formation of a species in the system (in J/mol). More...
auto	speciesStandardHelmholtzEnergy (StringOrIndex species) const -> real
	Return the standard partial molar Helmholtz energy of formation of a species in the system (in J/mol). More...
auto	speciesStandardHeatCapacityConstP (StringOrIndex species) const -> real
	Return the standard partial molar isobaric heat capacity of the species a the system (in J/(mol·K)). More...
auto	speciesStandardHeatCapacityConstV (StringOrIndex species) const -> real
	Return the standard partial molar isochoric heat capacity of the species a the system (in J/(mol·K)). More...
auto	speciesAmounts () const -> ArrayXrConstRef
	Return the amounts of the species in the system (in mol).
auto	speciesMasses () const -> ArrayXr
	Return the masses of the species in the system (in kg).
auto	speciesMoleFractions () const -> ArrayXrConstRef
	Return the mole fractions of the species in the system relative to the phase where they exist.
auto	speciesConcentrationsLn () const -> ArrayXr
	Return the ln concentrations (activity divided by activity coefficient) of the species in the system.
auto	speciesActivityCoefficientsLn () const -> ArrayXrConstRef
	Return the ln activity coefficients of the species in the system.
auto	speciesActivitiesLn () const -> ArrayXrConstRef
	Return the ln activities of the species in the system.
auto	speciesChemicalPotentials () const -> ArrayXrConstRef
	Return the chemical potentials of the species in the system (in J/mol).
auto	speciesPartialMolarVolumes () const -> ArrayXr
	Return the partial molar volumes of the species in the system (in m³/mol).
auto	speciesStandardVolumes () const -> ArrayXrConstRef
	Return the standard partial molar volumes of the species in the system (in m³/mol).
auto	speciesStandardVolumesT () const -> ArrayXrConstRef
	Return the temperature derivative of the standard molar volumes of the species in the system (in m³/(mol·K)).
auto	speciesStandardVolumesP () const -> ArrayXrConstRef
	Return the pressure derivative of the standard molar volumes of the species in the system (in m³/(mol·Pa)).
auto	speciesStandardGibbsEnergies () const -> ArrayXrConstRef
	Return the standard partial molar Gibbs energies of formation of the species in the system (in J/mol).
auto	speciesStandardEnthalpies () const -> ArrayXrConstRef
	Return the standard partial molar enthalpies of formation of the species in the system (in J/mol).
auto	speciesStandardEntropies () const -> ArrayXr
	Return the standard partial molar entropies of formation of the species in the system (in J/(mol·K)).
auto	speciesStandardInternalEnergies () const -> ArrayXr
	Return the standard partial molar internal energies of formation of the species in the system (in J/mol).
auto	speciesStandardHelmholtzEnergies () const -> ArrayXr
	Return the standard partial molar Helmholtz energies of formation of the species in the system (in J/mol).
auto	speciesStandardHeatCapacitiesConstP () const -> ArrayXrConstRef
	Return the standard partial molar isobaric heat capacities of the species in the system (in J/(mol·K)).
auto	speciesStandardHeatCapacitiesConstV () const -> ArrayXr
	Return the standard partial molar isochoric heat capacities of the species in the system (in J/(mol·K)).
auto	surfaceArea (StringOrIndex const &surface) const -> real
	Return the area of a surface in the system (in m2). More...
auto	surfaceAreas () const -> ArrayXr
	Return the areas of all surfaces in the system (in m2).
auto	molarVolume () const -> real
	Return the molar volume of the system (in m³/mol).
auto	molarVolumeT () const -> real
	Return the temperature derivative of the molar volume of the system (in m³/(mol·K)).
auto	molarVolumeP () const -> real
	Return the pressure derivative of the molar volume of the system (in m³/(mol·Pa)).
auto	molarGibbsEnergy () const -> real
	Return the molar Gibbs energy of formation of the system (in J/mol).
auto	molarEnthalpy () const -> real
	Return the molar enthalpy of formation of the system (in J/mol).
auto	molarEntropy () const -> real
	Return the molar entropy of formation of the system (in J/(mol·K)).
auto	molarInternalEnergy () const -> real
	Return the molar internal energy of formation of the system (in J/mol).
auto	molarHelmholtzEnergy () const -> real
	Return the molar Helmholtz energy of formation of the system (in J/mol).
auto	molarHeatCapacityConstP () const -> real
	Return the molar isobaric heat capacity of the system (in J/(mol·K)).
auto	molarHeatCapacityConstV () const -> real
	Return the molar isochoric heat capacity of the system (in J/(mol·K)).
auto	specificVolume () const -> real
	Return the specific volume of the system (in m³/kg).
auto	specificVolumeT () const -> real
	Return the temperature derivative of the specific volume of the system (in m³/(kg·K)).
auto	specificVolumeP () const -> real
	Return the pressure derivative of the specific volume of the system (in m³/(kg·Pa)).
auto	specificGibbsEnergy () const -> real
	Return the specific Gibbs energy of formation of the system (in J/kg).
auto	specificEnthalpy () const -> real
	Return the specific enthalpy of formation of the system (in J/kg).
auto	specificEntropy () const -> real
	Return the specific entropy of formation of the system (in J/(kg·K)).
auto	specificInternalEnergy () const -> real
	Return the specific internal energy of formation of the system (in J/kg).
auto	specificHelmholtzEnergy () const -> real
	Return the specific Helmholtz energy of formation of the system (in J/kg).
auto	specificHeatCapacityConstP () const -> real
	Return the specific isobaric heat capacity of the system (in J/(kg·K)).
auto	specificHeatCapacityConstV () const -> real
	Return the specific isochoric heat capacity of the system (in J/(kg·K)).
auto	density () const -> real
	Return the density of the system (in kg/m³).
auto	amount () const -> real
	Return the sum of species amounts in the system (in mol).
auto	mass () const -> real
	Return the sum of species masses in the system (in kg).
auto	volume () const -> real
	Return the volume of the system (in m³).
auto	volumeT () const -> real
	Return the temperature derivative of the volume of the system (in m³/K).
auto	volumeP () const -> real
	Return the pressure derivative of the volume of the system (in m³/Pa).
auto	gibbsEnergy () const -> real
	Return the Gibbs energy of formation of the system (in J).
auto	enthalpy () const -> real
	Return the enthalpy of formation of the system (in J).
auto	entropy () const -> real
	Return the entropy of formation of the system (in J/K).
auto	internalEnergy () const -> real
	Return the internal energy of formation of the system (in J).
auto	helmholtzEnergy () const -> real
	Return the Helmholtz energy of formation of the system (in J).
auto	heatCapacityConstP () const -> real
	Return the isobaric heat capacity of the system (in J/K).
auto	heatCapacityConstV () const -> real
	Return the isochoric heat capacity of the system (in J/K).
auto	reactionRate (StringOrIndex reaction) const -> real
	Return the rate of a kinetic reaction in the system (in mol/s). More...
auto	reactionRates () const -> ArrayXr
	Return the reaction rates of the kinetic reactions in the system (in mol/s).
auto	indicesPhasesWithState (StateOfMatter som) const -> Indices
	Return the indices of the phases in a given state of matter.
auto	indicesPhasesWithStates (std::initializer_list< StateOfMatter > soms) const -> Indices
	Return the indices of the phases with one of the given states of matter.
auto	indicesPhasesWithFluidState () const -> Indices
	Return the indices of the phases in liquid, gaseous, or supercritical states.
auto	indicesPhasesWithSolidState () const -> Indices
	Return the indices of the phases in solid states.
auto	indicesSpeciesInPhasesWithState (StateOfMatter som) const -> Indices
	Return the indices of the phases with a given state of matter.
auto	indicesSpeciesInPhasesWithStates (std::initializer_list< StateOfMatter > soms) const -> Indices
	Return the indices of the phases with one of the given states of matter.
auto	indicesSpeciesInPhasesWithFluidState () const -> Indices
	Return the indices of the phases with liquid, gaseous, or supercritical states.
auto	indicesSpeciesInPhasesWithSolidState () const -> Indices
	Return the indices of the phases with solid states.
auto	output (std::ostream &out) const -> void
	Output the chemical properties of the system to a stream.
auto	output (String const &filename) const -> void
	Output the chemical properties of the system to a file.
	operator VectorXr () const
	Return the chemical properties in this object serialized in an array of real numbers.
	operator VectorXd () const
	Return the chemical properties in this object serialized in an array of double numbers.

Detailed Description

The class that computes chemical properties of a chemical system.

Member Function Documentation

update() [1/4]

auto update

(

ChemicalState const &

state

)

-> void

Update the chemical properties of the system.

Parameters

state

The chemical state of the system

update() [2/4]

auto update	(	real const &	T,
		real const &	P,
		ArrayXrConstRef	n
	)		-> void

Update the chemical properties of the system.

Parameters

T	The temperature condition (in K)
P	The pressure condition (in Pa)
n	The amounts of the species in the system (in mol)

update() [3/4]

auto update

(

ArrayXrConstRef

u

)

-> void

Update the chemical properties of the system with serialized data.

Parameters

u	The chemical properties of the system serialized in an array of real numbers.

update() [4/4]

auto update

(

ArrayXdConstRef

u

)

-> void

Update the chemical properties of the system with serialized data.

Parameters

u	The chemical properties of the system serialized in an array of double numbers.

updateIdeal() [1/2]

auto updateIdeal

(

ChemicalState const &

state

)

-> void

Update the chemical properties of the system using ideal activity models.

Parameters

state

The chemical state of the system

updateIdeal() [2/2]

auto updateIdeal	(	real const &	T,
		real const &	P,
		ArrayXrConstRef	n
	)		-> void

Update the chemical properties of the system using ideal activity models.

Parameters

T	The temperature condition (in K)
P	The pressure condition (in Pa)
n	The amounts of the species in the system (in mol)

serialize() [1/2]

auto serialize

(

ArrayStream< real > &

stream

)

const -> void

Serialize the chemical properties into the array stream stream.

Parameters

stream

The array stream used to serialize the chemical properties.

serialize() [2/2]

auto serialize

(

ArrayStream< double > &

stream

)

const -> void

Serialize the chemical properties into the array stream stream.

Parameters

stream

The array stream used to serialize the chemical properties.

deserialize() [1/2]

auto deserialize

(

const ArrayStream< real > &

stream

)

-> void

Update the chemical properties of the system using the array stream stream.

Parameters

stream

The array stream containing the serialized chemical properties.

deserialize() [2/2]

auto deserialize

(

const ArrayStream< double > &

stream

)

-> void

Update the chemical properties of the system using the array stream stream.

Parameters

stream

The array stream containing the serialized chemical properties.

stateid()

auto stateid

(

)

const -> Index

Return the state identification number of this ChemicalProps object.

Each time this ChemicalProps object is updated, its state identification number (stateid) is incremented. This is useful for memorizing expensive functions that require a ChemicalProps object as an argument for their evaluation. Checking whether two ChemicalProps objects are identical therefore requires only a comparison of two integer values, rather than all the properties stored in them. Note that it is not enough to compare just temperature, pressure and species amounts, as the chemical properties of the system can be recalculated using ideal activity models and will therefore differ between the two ChemicalProps objects.

phaseProps()

auto phaseProps

(

StringOrIndex

phase

)

const -> ChemicalPropsPhaseConstRef

Return the chemical properties of a phase with given index.

Parameters

phase

The name or index of the phase in the system.

chargeInPhase()

auto chargeInPhase

(

StringOrIndex

phase

)

const -> real

Return the amount of electric charge in a phase of the system (in mol).

Parameters

phase

The name or index of the phase in the system.

chargeAmongSpecies()

auto chargeAmongSpecies

(

Indices const &

indices

)

const -> real

Return the amount of electric charge among a group of species in the system (in mol).

Parameters

indices

The indices of the species in the system.

elementAmount()

auto elementAmount

(

StringOrIndex

element

)

const -> real

Return the amount of an element in the system (in mol).

Parameters

element

The symbol or index of the element in the system.

elementAmountInPhase()

auto elementAmountInPhase	(	StringOrIndex	element,
		StringOrIndex	phase
	)		const -> real

Return the amount of an element in a phase of the system (in mol).

Parameters

element	The symbol or index of the element in the system.
phase	The name or index of the phase in the system.

elementAmountAmongSpecies()

auto elementAmountAmongSpecies	(	StringOrIndex	element,
		Indices const &	indices
	)		const -> real

Return the amount of an element among a group of species in the system (in mol).

Parameters

element	The symbol or index of the element in the system.
indices	The indices of the species in the system.

elementMass()

auto elementMass

(

StringOrIndex

element

)

const -> real

Return the mass of an element in the system (in kg).

Parameters

element

The symbol or index of the element in the system.

elementMassInPhase()

auto elementMassInPhase	(	StringOrIndex	element,
		StringOrIndex	phase
	)		const -> real

Return the mass of an element in the system (in kg).

Parameters

element	The symbol or index of the element in the system.
phase	The name or index of the phase in the system.

elementMassAmongSpecies()

auto elementMassAmongSpecies	(	StringOrIndex	element,
		Indices const &	indices
	)		const -> real

Return the mass of an element among a group of species in the system (in kg).

Parameters

element	The symbol or index of the element in the system.
indices	The indices of the species in the system.

elementAmountsInPhase()

auto elementAmountsInPhase

(

StringOrIndex

phase

)

const -> ArrayXr

Return the amounts of the elements in a phase of the system (in mol).

Parameters

phase

The name or index of the phase in the system.

elementAmountsAmongSpecies()

auto elementAmountsAmongSpecies

(

Indices const &

indices

)

const -> ArrayXr

Return the amounts of the elements among a group of species in the system (in mol).

Parameters

indices

The indices of the species in the system.

componentAmountsInPhase()

auto componentAmountsInPhase

(

StringOrIndex

phase

)

const -> ArrayXr

Return the amounts of the conservative components (elements and charge) in a phase of the system (in mol).

Parameters

phase

The name or index of the phase in the system.

componentAmountsAmongSpecies()

auto componentAmountsAmongSpecies

(

Indices const &

indices

)

const -> ArrayXr

Return the amounts of the conservative components (elements and charge) among a group of species in the system (in mol).

Parameters

indices

The indices of the species in the system.

speciesAmount()

auto speciesAmount

(

StringOrIndex

species

)

const -> real

Return the amount of a species in the system (in mol).

Parameters

species

The name or index of the species in the system.

speciesMass()

auto speciesMass

(

StringOrIndex

species

)

const -> real

Return the mass of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesMoleFraction()

auto speciesMoleFraction

(

StringOrIndex

species

)

const -> real

Return the mole fraction of a species relative to the phase where it exists.

Parameters

species

The name or index of the species in the system.

speciesConcentration()

auto speciesConcentration

(

StringOrIndex

species

)

const -> real

Return the concentration (activity divided by activity coefficient) of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesConcentrationLg()

auto speciesConcentrationLg

(

StringOrIndex

species

)

const -> real

Return the lg concentration (activity divided by activity coefficient) of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesConcentrationLn()

auto speciesConcentrationLn

(

StringOrIndex

species

)

const -> real

Return the ln concentration (activity divided by activity coefficient) of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesActivityCoefficient()

auto speciesActivityCoefficient

(

StringOrIndex

species

)

const -> real

Return the activity coefficient of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesActivityCoefficientLg()

auto speciesActivityCoefficientLg

(

StringOrIndex

species

)

const -> real

Return the lg activity coefficient of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesActivityCoefficientLn()

auto speciesActivityCoefficientLn

(

StringOrIndex

species

)

const -> real

Return the ln activity coefficient of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesActivity()

auto speciesActivity

(

StringOrIndex

species

)

const -> real

Return the activity of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesActivityLg()

auto speciesActivityLg

(

StringOrIndex

species

)

const -> real

Return the lg activity of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesActivityLn()

auto speciesActivityLn

(

StringOrIndex

species

)

const -> real

Return the ln activity of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesChemicalPotential()

auto speciesChemicalPotential

(

StringOrIndex

species

)

const -> real

Return the chemical potential of a species in the system.

Parameters

species

The name or index of the species in the system.

speciesStandardVolume()

auto speciesStandardVolume

(

StringOrIndex

species

)

const -> real

Return the standard partial molar volume of a species in the system (in m³/mol).

Parameters

species

The name or index of the species in the system.

speciesStandardVolumeT()

auto speciesStandardVolumeT

(

StringOrIndex

species

)

const -> real

Return the temperature derivative of the standard partial molar volume of a species in the system (in m³/(mol·K)).

Parameters

species

The name or index of the species in the system.

speciesStandardVolumeP()

auto speciesStandardVolumeP

(

StringOrIndex

species

)

const -> real

Return the pressure derivative of the standard partial molar volume of a species in the system (in m³/(mol·Pa)).

Parameters

species

The name or index of the species in the system.

speciesStandardGibbsEnergy()

auto speciesStandardGibbsEnergy

(

StringOrIndex

species

)

const -> real

Return the standard partial molar Gibbs energy of formation of a species in the system (in J/mol).

Parameters

species

The name or index of the species in the system.

speciesStandardEnthalpy()

auto speciesStandardEnthalpy

(

StringOrIndex

species

)

const -> real

Return the standard partial molar enthalpy of formation of a species in the system (in J/mol).

Parameters

species

The name or index of the species in the system.

speciesStandardEntropy()

auto speciesStandardEntropy

(

StringOrIndex

species

)

const -> real

Return the standard partial molar entropy of formation of the species a the system (in J/(mol·K)).

Parameters

species

The name or index of the species in the system.

speciesStandardInternalEnergy()

auto speciesStandardInternalEnergy

(

StringOrIndex

species

)

const -> real

Return the standard partial molar internal energy of formation of a species in the system (in J/mol).

Parameters

species

The name or index of the species in the system.

speciesStandardHelmholtzEnergy()

auto speciesStandardHelmholtzEnergy

(

StringOrIndex

species

)

const -> real

Return the standard partial molar Helmholtz energy of formation of a species in the system (in J/mol).

Parameters

species

The name or index of the species in the system.

speciesStandardHeatCapacityConstP()

auto speciesStandardHeatCapacityConstP

(

StringOrIndex

species

)

const -> real

Return the standard partial molar isobaric heat capacity of the species a the system (in J/(mol·K)).

Parameters

species

The name or index of the species in the system.

speciesStandardHeatCapacityConstV()

auto speciesStandardHeatCapacityConstV

(

StringOrIndex

species

)

const -> real

Return the standard partial molar isochoric heat capacity of the species a the system (in J/(mol·K)).

Parameters

species

The name or index of the species in the system.

surfaceArea()

auto surfaceArea

(

StringOrIndex const &

surface

)

const -> real

Return the area of a surface in the system (in m2).

Parameters

surface

The name or index of the surface in the system.

Warning

An error is thrown if no surface with given name or index exists in the system.

reactionRate()

auto reactionRate

(

StringOrIndex

reaction

)

const -> real

Return the rate of a kinetic reaction in the system (in mol/s).

Parameters

reaction

The name or index of the reaction in the system.

---

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

• Reaktoro/Core/ChemicalProps.hpp