ChemicalState Class Reference

Provides a computational representation of the state of a multiphase chemical system. More...

#include <ChemicalState.hpp>

Public Member Functions
	ChemicalState ()=delete
	Disable the default ChemicalState constructor. More...
	ChemicalState (const ChemicalSystem &system)
	Construct a ChemicalState instance with standard conditions This constructor creates an instance of ChemicalState with temperature 25 °C, pressure 1 bar, and zero mole amounts for the species. More...
	ChemicalState (const ChemicalState &other)
	Construct a copy of a ChemicalState instance.
virtual	~ChemicalState ()
	Destroy the instance.
auto	operator= (ChemicalState other) -> ChemicalState &
	Assign a ChemicalState instance to this instance.
auto	setTemperature (double val) -> void
	Set the temperature of the chemical state (in units of K)
auto	setTemperature (double val, std::string units) -> void
	Set the temperature of the chemical state with given units.
auto	setPressure (double val) -> void
	Set the pressure of the chemical state (in units of Pa)
auto	setPressure (double val, std::string units) -> void
	Set the pressure of the chemical state with given units.
auto	setSpeciesAmounts (double val) -> void
	Set the molar amounts of the species with a single value (in units of mol) More...
auto	setSpeciesAmounts (VectorConstRef n) -> void
	Set the molar amounts of the species (in units of mol) More...
auto	setSpeciesAmounts (VectorConstRef n, const Indices &indices) -> void
	Set the molar amounts of species given by their indices (in units of mol) More...
auto	setSpeciesAmount (Index index, double amount) -> void
	Set the molar amount of a species (in units of mol) More...
auto	setSpeciesAmount (std::string name, double amount) -> void
	Set the molar amount of a species (in units of mol) More...
auto	setSpeciesAmount (Index index, double amount, std::string units) -> void
	Set the amount of a species with given units. More...
auto	setSpeciesAmount (std::string name, double amount, std::string units) -> void
	Set the amount of a species with given units. More...
auto	setSpeciesMass (Index index, double mass) -> void
	Set the mass of a species (in units of kg) More...
auto	setSpeciesMass (std::string name, double mass) -> void
	Set the mass of a species (in units of kg) More...
auto	setSpeciesMass (Index index, double mass, std::string units) -> void
	Set the mass of a species with given units. More...
auto	setSpeciesMass (std::string name, double mass, std::string units) -> void
	Set the mass of a species with given units. More...
auto	setSpeciesDualPotentials (VectorConstRef z) -> void
	Set the dual potentials of the species (in units of J/mol). More...
auto	setElementDualPotentials (VectorConstRef y) -> void
	Set the dual potentials of the elements (in units of J/mol). More...
auto	scaleSpeciesAmounts (double scalar) -> void
	Scale the molar amounts of the species by a given scalar. More...
auto	scaleSpeciesAmountsInPhase (Index index, double scalar) -> void
	Scale the molar amounts of the species in a phase by a given scalar. More...
auto	scalePhaseVolume (Index index, double volume) -> void
	Scale the volume of a phase by adjusting the molar amounts of its species. More...
auto	scalePhaseVolume (Index index, double volume, std::string units) -> void
	Scale the volume of a phase by adjusting the molar amounts of its species. More...
auto	scalePhaseVolume (std::string name, double volume) -> void
	Scale the volume of a phase by adjusting the molar amounts of its species. More...
auto	scalePhaseVolume (std::string name, double volume, std::string units) -> void
	Scale the volume of a phase by adjusting the molar amounts of its species. More...
auto	scaleFluidVolume (double volume) -> void
	Scale the fluid volume of the chemical system. More...
auto	scaleFluidVolume (double volume, std::string units) -> void
	Scale the fluid volume of the chemical system with given units. More...
auto	scaleSolidVolume (double volume) -> void
	Scale the solid volume of the chemical system. More...
auto	scaleSolidVolume (double volume, std::string units) -> void
	Scale the solid volume of the chemical system with given units. More...
auto	scaleVolume (double volume) -> void
	Scale the volume of the chemical system by adjusting the molar amounts of all species equally. More...
auto	scaleVolume (double volume, std::string units) -> void
	Scale the volume of the chemical system by adjusting the molar amounts of all species equally. More...
auto	system () const -> const ChemicalSystem &
	Return the chemical system instance.
auto	temperature () const -> double
	Return the temperature of the chemical state (in units of K)
auto	pressure () const -> double
	Return the pressure of the chemical state (in units of Pa)
auto	speciesAmounts () const -> VectorConstRef
	Return the molar amounts of the species (in units of mol)
auto	speciesAmounts (const Indices &indices) const -> Vector
	Return the molar amounts of given species (in units of mol) More...
auto	speciesAmount (Index index) const -> double
	Return the molar mass of a chemical species (in units of mol) More...
auto	speciesAmount (std::string name) const -> double
	Return the molar amount of a chemical species (in units of mol) More...
auto	speciesAmount (Index index, std::string units) const -> double
	Return the amount of a chemical species with given molar units. More...
auto	speciesAmount (std::string name, std::string units) const -> double
	Return the amount of a chemical species with given molar units. More...
auto	speciesDualPotentials () const -> VectorConstRef
	Return the dual potentials of the species (in units of J/mol)
auto	elementAmounts () const -> Vector
	Return the molar amounts of the elements (in units of mol)
auto	elementAmountsInPhase (Index index) const -> Vector
	Return the molar amounts of the elements in a phase (in units of mol) More...
auto	elementAmountsInSpecies (const Indices &indices) const -> Vector
	Return the molar amounts of the elements in a set of species (in units of mol) More...
auto	elementAmount (Index index) const -> double
	Return the molar amount of an element (in units of mol) More...
auto	elementAmount (std::string name) const -> double
	Return the molar amount of an element (in units of mol) More...
auto	elementAmount (Index index, std::string units) const -> double
	Return the amount of an element with given units. More...
auto	elementAmount (std::string name, std::string units) const -> double
	Return the amount of an element with given units. More...
auto	elementAmountInPhase (Index ielement, Index iphase) const -> double
	Return the molar amount of an element in a given phase (in units of mol). More...
auto	elementAmountInPhase (std::string element, std::string phase) const -> double
	Return the molar amount of an element in a given phase (in units of mol). More...
auto	elementAmountInPhase (Index ielement, Index iphase, std::string units) const -> double
	Return the amount of an element in a given phase with given units. More...
auto	elementAmountInPhase (std::string element, std::string phase, std::string units) const -> double
	Return the amount of an element in a given phase with given units. More...
auto	elementAmountInSpecies (Index ielement, const Indices &ispecies) const -> double
	Return the molar amount of an element in a set of species (in units of mol). More...
auto	elementAmountInSpecies (Index ielement, const Indices &ispecies, std::string units) const -> double
	Return the amount of an element in a set of species with given units. More...
auto	elementDualPotentials () const -> VectorConstRef
	Return the dual potentials of the elements (in units of J/mol).
auto	phaseAmount (Index index) const -> double
	Return the molar amount of a phase (in units of mol). More...
auto	phaseAmount (std::string name) const -> double
	Return the molar amount of a phase (in units of mol). More...
auto	phaseAmount (Index index, std::string units) const -> double
	Return the molar amount of a phase with given units. More...
auto	phaseAmount (std::string name, std::string units) const -> double
	Return the molar amount of a phase with given units. More...
auto	phaseStabilityIndices () const -> Vector
	Return the stability indices of the phases with respect to chemical equilibrium. More...
auto	properties () const -> ChemicalProperties
	Return the chemical properties of the system.
auto	output (std::ostream &out, int precision=6) const -> void
	Output the ChemicalState instance to a stream.
auto	output (std::string const &filename, int precision=6) const -> void
	Output the ChemicalState instance to a file.

Detailed Description

Provides a computational representation of the state of a multiphase chemical system.

The chemical state of a multiphase system is defined by its temperature \((T)\), pressure \((P)\), and molar composition \((\mathbf{n})\).

Usage

// Create a ChemicalState instance, where system is a ChemicalSystem instance
ChemicalState state(system);
 
// Set the temperature and pressure states
state.setTemperature(60.0, "celsius");
state.setPressure(  180.0, "bar");
 
// Set the amount of some species
state.set( "H2O(l)",  1.0, "kg");
state.set(    "Na+",  1.0, "mol");
state.set(    "Cl-",  1.0, "mol");
state.set("CO2(aq)",  0.5, "mol");
state.set("Calcite", 10.0, "g");
 
// Output the chemical state instance
std::cout << state << std::endl;

See also

ChemicalSystem

Constructor & Destructor Documentation

ChemicalState() [1/2]

ChemicalState ( )

delete

Disable the default ChemicalState constructor.

This is to enforce the initialization of a ChemicalState instance with a ChemicalSystem instance.

ChemicalState() [2/2]

ChemicalState ( const ChemicalSystem &  system )

explicit

Construct a ChemicalState instance with standard conditions This constructor creates an instance of ChemicalState with temperature 25 °C, pressure 1 bar, and zero mole amounts for the species.

Parameters

system

The chemical system instance

Member Function Documentation

setSpeciesAmounts() [1/3]

auto setSpeciesAmounts

(

double

val

)

-> void

Set the molar amounts of the species with a single value (in units of mol)

Parameters

val	The single molar amounts of the species

setSpeciesAmounts() [2/3]

auto setSpeciesAmounts

(

VectorConstRef

n

)

-> void

Set the molar amounts of the species (in units of mol)

Parameters

n	The vector of molar amounts of the species

setSpeciesAmounts() [3/3]

auto setSpeciesAmounts	(	VectorConstRef	n,
		const Indices &	indices
	)		-> void

Set the molar amounts of species given by their indices (in units of mol)

Parameters

n	The vector of molar amounts of the species
indices	The indices of the species to be set

setSpeciesAmount() [1/4]

auto setSpeciesAmount	(	Index	index,
		double	amount
	)		-> void

Set the molar amount of a species (in units of mol)

Parameters

index	The index of the species
amount	The molar amount of the species

setSpeciesAmount() [2/4]

auto setSpeciesAmount	(	std::string	name,
		double	amount
	)		-> void

Set the molar amount of a species (in units of mol)

Parameters

name	The name of the species
amount	The amount of the species

setSpeciesAmount() [3/4]

auto setSpeciesAmount	(	Index	index,
		double	amount,
		std::string	units
	)		-> void

Set the amount of a species with given units.

Parameters

index	The index of the species
amount	The amount of the species
units	The units of the amount (must be convertible to either mol or gram)

setSpeciesAmount() [4/4]

auto setSpeciesAmount	(	std::string	name,
		double	amount,
		std::string	units
	)		-> void

Set the amount of a species with given units.

Parameters

name	The name of the species
amount	The amount of the species
units	The units of the amount (must be convertible to either mol or gram)

setSpeciesMass() [1/4]

auto setSpeciesMass	(	Index	index,
		double	mass
	)		-> void

Set the mass of a species (in units of kg)

Parameters

index	The index of the species
mass	The mass of the species

setSpeciesMass() [2/4]

auto setSpeciesMass	(	std::string	name,
		double	mass
	)		-> void

Set the mass of a species (in units of kg)

Parameters

name	The name of the species
mass	The mass of the species

setSpeciesMass() [3/4]

auto setSpeciesMass	(	Index	index,
		double	mass,
		std::string	units
	)		-> void

Set the mass of a species with given units.

Parameters

index	The index of the species
mass	The mass of the species
units	The units of the mass

setSpeciesMass() [4/4]

auto setSpeciesMass	(	std::string	name,
		double	mass,
		std::string	units
	)		-> void

Set the mass of a species with given units.

Parameters

name	The name of the species
mass	The mass of the species
units	The units of the mass

setSpeciesDualPotentials()

auto setSpeciesDualPotentials

(

VectorConstRef

z

)

-> void

Set the dual potentials of the species (in units of J/mol).

The dual potentials of the species are the Lagrange multipliers with respect to the positive bound constraints on the molar amounts of the species in a chemical equilibrium calculation. They can be seen as measures of stability of a species at equilibrium, with values closer to zero meaning more stability.

Parameters

z	The Lagrange multipliers with respect to the positive constraints.

setElementDualPotentials()

auto setElementDualPotentials

(

VectorConstRef

y

)

-> void

Set the dual potentials of the elements (in units of J/mol).

The dual potentials of the elements are the Lagrange multipliers with respect to the balance constraints on the molar amounts of the elements. They can be seen as a dual chemical potential of elements.

Parameters

values

The Lagrange multipliers with respect to the balance constraints.

scaleSpeciesAmounts()

auto scaleSpeciesAmounts

(

double

scalar

)

-> void

Scale the molar amounts of the species by a given scalar.

Parameters

scalar

The scale factor of the molar amounts

scaleSpeciesAmountsInPhase()

auto scaleSpeciesAmountsInPhase	(	Index	index,
		double	scalar
	)		-> void

Scale the molar amounts of the species in a phase by a given scalar.

Parameters

index	The index of the phase
scalar	The scale factor of the molar amounts

scalePhaseVolume() [1/4]

auto scalePhaseVolume	(	Index	index,
		double	volume
	)		-> void

Scale the volume of a phase by adjusting the molar amounts of its species.

Parameters

index	The index of the phase
volume	The volume of the phase (in units of m3)

scalePhaseVolume() [2/4]

auto scalePhaseVolume	(	Index	index,
		double	volume,
		std::string	units
	)		-> void

Scale the volume of a phase by adjusting the molar amounts of its species.

Parameters

index	The index of the phase
volume	The volume of the phase
units	The units of the volume of the phase

scalePhaseVolume() [3/4]

auto scalePhaseVolume	(	std::string	name,
		double	volume
	)		-> void

Scale the volume of a phase by adjusting the molar amounts of its species.

Parameters

name	The name of the phase
volume	The volume of the phase (in units of m3)

scalePhaseVolume() [4/4]

auto scalePhaseVolume	(	std::string	name,
		double	volume,
		std::string	units
	)		-> void

Scale the volume of a phase by adjusting the molar amounts of its species.

Parameters

name	The name of the phase
volume	The volume of the phase
units	The units of the volume of the phase

scaleFluidVolume() [1/2]

auto scaleFluidVolume

(

double

volume

)

-> void

Scale the fluid volume of the chemical system.

This method scales each fluid phase by the same factor. This factor is defined as the prescribed volume divided by the current volume of the fluid phases.

Parameters

volume

The scaled fluid volume (in units of m3)

scaleFluidVolume() [2/2]

auto scaleFluidVolume	(	double	volume,
		std::string	units
	)		-> void

Scale the fluid volume of the chemical system with given units.

This method scales each fluid phase by the same factor. This factor is defined as the prescribed volume divided by the current volume of the fluid phases.

Parameters

volume	The scaled fluid volume
units	The volume units

scaleSolidVolume() [1/2]

auto scaleSolidVolume

(

double

volume

)

-> void

Scale the solid volume of the chemical system.

This method scales each solid phase by the same factor. This factor is defined as the prescribed volume divided by the current volume of the solid phases.

Parameters

volume

The scaled solid volume (in units of m3)

scaleSolidVolume() [2/2]

auto scaleSolidVolume	(	double	volume,
		std::string	units
	)		-> void

Scale the solid volume of the chemical system with given units.

This method scales each solid phase by the same factor. This factor is defined as the prescribed volume divided by the current volume of the solid phases.

Parameters

volume	The scaled solid volume
units	The volume units

scaleVolume() [1/2]

auto scaleVolume

(

double

volume

)

-> void

Scale the volume of the chemical system by adjusting the molar amounts of all species equally.

Parameters

volume

The volume of the chemical system (in units of m3)

scaleVolume() [2/2]

auto scaleVolume	(	double	volume,
		std::string	units
	)		-> void

Scale the volume of the chemical system by adjusting the molar amounts of all species equally.

Parameters

volume	The volume of the chemical system
units	The volume units

speciesAmounts()

auto speciesAmounts

(

const Indices &

indices

)

const -> Vector

Return the molar amounts of given species (in units of mol)

Parameters

indices

The indices of the species

speciesAmount() [1/4]

auto speciesAmount

(

Index

index

)

const -> double

Return the molar mass of a chemical species (in units of mol)

Parameters

index

The index of the species

speciesAmount() [2/4]

auto speciesAmount

(

std::string

name

)

const -> double

Return the molar amount of a chemical species (in units of mol)

Parameters

name	The name of the species

speciesAmount() [3/4]

auto speciesAmount	(	Index	index,
		std::string	units
	)		const -> double

Return the amount of a chemical species with given molar units.

Parameters

index	The index of the species
units	The units of the species amount

speciesAmount() [4/4]

auto speciesAmount	(	std::string	name,
		std::string	units
	)		const -> double

Return the amount of a chemical species with given molar units.

Parameters

name	The name of the species
units	The units of the species amount

elementAmountsInPhase()

auto elementAmountsInPhase

(

Index

index

)

const -> Vector

Return the molar amounts of the elements in a phase (in units of mol)

Parameters

index

The index of the phase

elementAmountsInSpecies()

auto elementAmountsInSpecies

(

const Indices &

indices

)

const -> Vector

Return the molar amounts of the elements in a set of species (in units of mol)

Parameters

indices

The indices of the species

elementAmount() [1/4]

auto elementAmount

(

Index

index

)

const -> double

Return the molar amount of an element (in units of mol)

Parameters

index

The index of the element

elementAmount() [2/4]

auto elementAmount

(

std::string

name

)

const -> double

Return the molar amount of an element (in units of mol)

Parameters

name	The name of the element

elementAmount() [3/4]

auto elementAmount	(	Index	index,
		std::string	units
	)		const -> double

Return the amount of an element with given units.

Parameters

index	The index of the element
units	The units of the element amount

elementAmount() [4/4]

auto elementAmount	(	std::string	name,
		std::string	units
	)		const -> double

Return the amount of an element with given units.

Parameters

name	The name of the element
units	The units of the element amount

elementAmountInPhase() [1/4]

auto elementAmountInPhase	(	Index	ielement,
		Index	iphase
	)		const -> double

Return the molar amount of an element in a given phase (in units of mol).

Parameters

ielement	The index of the element
iphase	The index of the phase

elementAmountInPhase() [2/4]

auto elementAmountInPhase	(	std::string	element,
		std::string	phase
	)		const -> double

Return the molar amount of an element in a given phase (in units of mol).

Parameters

element	The name of the element
phase	The name of the phase

elementAmountInPhase() [3/4]

auto elementAmountInPhase	(	Index	ielement,
		Index	iphase,
		std::string	units
	)		const -> double

Return the amount of an element in a given phase with given units.

Parameters

ielement	The index of the element
iphase	The index of the phase
units	The units of the element amount

elementAmountInPhase() [4/4]

auto elementAmountInPhase	(	std::string	element,
		std::string	phase,
		std::string	units
	)		const -> double

Return the amount of an element in a given phase with given units.

Parameters

element	The name of the element
phase	The name of the phase
units	The units of the element amount

elementAmountInSpecies() [1/2]

auto elementAmountInSpecies	(	Index	ielement,
		const Indices &	ispecies
	)		const -> double

Return the molar amount of an element in a set of species (in units of mol).

Parameters

ielement	The index of the element
ispecies	The indices of the species

elementAmountInSpecies() [2/2]

auto elementAmountInSpecies	(	Index	ielement,
		const Indices &	ispecies,
		std::string	units
	)		const -> double

Return the amount of an element in a set of species with given units.

Parameters

ielement	The index of the element
ispecies	The indices of the species
units	The units of the element amount

phaseAmount() [1/4]

auto phaseAmount

(

Index

index

)

const -> double

Return the molar amount of a phase (in units of mol).

Parameters

index

The index of the phase

phaseAmount() [2/4]

auto phaseAmount

(

std::string

name

)

const -> double

Return the molar amount of a phase (in units of mol).

Parameters

name	The name of the phase

phaseAmount() [3/4]

auto phaseAmount	(	Index	index,
		std::string	units
	)		const -> double

Return the molar amount of a phase with given units.

Parameters

index	The index of the phase
units	The units of the phase amount

phaseAmount() [4/4]

auto phaseAmount	(	std::string	name,
		std::string	units
	)		const -> double

Return the molar amount of a phase with given units.

Parameters

name	The name of the phase
units	The units of the phase amount

phaseStabilityIndices()

auto phaseStabilityIndices

(

)

const -> Vector

Return the stability indices of the phases with respect to chemical equilibrium.

The stability index of a stable phase at chemical equilibrium should be zero or very close to zero. A negative stability index indicates that the corresponding phase is under-saturated, while a positive index indicates the phase is over-saturated.

---

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

• Reaktoro/Core/ChemicalState.hpp
• Reaktoro/Core/ChemicalState.cpp