ChemicalState Class Reference

The chemical state of a chemical system. More...

#include <ChemicalState.hpp>

Classes
class	Equilibrium
	The access to the properties related to an equilibrium state in a ChemicalState object. More...

Public Member Functions
	ChemicalState (ChemicalSystem const &system)
	Construct a ChemicalState instance with standard conditions. More...
	ChemicalState (ChemicalState const &other)
	Construct a copy of a ChemicalState instance.
virtual	~ChemicalState ()
	Destroy this ChemicalState instance.
auto	operator= (ChemicalState other) -> ChemicalState &
	Assign a ChemicalState instance to this instance.
auto	setTemperature (real const &value) -> void
	Set the temperature of the chemical state. More...
auto	setTemperature (real value, Chars unit) -> void
	Set the temperature of the chemical state with given unit. More...
auto	temperature (real const &value) -> void
	Set the temperature of the chemical state. More...
auto	temperature (real value, Chars unit) -> void
	Set the temperature of the chemical state with given unit. More...
auto	temperature () const -> real
	Return the temperature in the chemical state (in K).
auto	setPressure (real const &value) -> void
	Set the pressure of the chemical state. More...
auto	setPressure (real value, Chars unit) -> void
	Set the pressure of the chemical state with given unit. More...
auto	pressure (real const &value) -> void
	Set the pressure of the chemical state. More...
auto	pressure (real value, Chars unit) -> void
	Set the pressure of the chemical state with given unit. More...
auto	pressure () const -> real
	Return the pressure in the chemical state (in Pa).
auto	setSpeciesAmounts (real const &value) -> void
	Set the amounts of all species in the chemical state to a common value (in mol).
auto	setSpeciesAmounts (ArrayXrConstRef const &n) -> void
	Set the amounts of the species in the chemical state with given array (in mol).
auto	setSpeciesAmounts (ArrayXdConstRef const &n) -> void
	Set the amounts of the species in the chemical state with given array (in mol).
auto	setSpeciesAmount (Index ispecies, real const &amount) -> void
	Set the amount of a specific species in the system (in mol). More...
auto	setSpeciesAmount (StringOrIndex const &species, real amount, Chars unit) -> void
	Set the amount of a specific species in the system. More...
auto	setSpeciesMass (StringOrIndex const &species, real mass, Chars unit) -> void
	Set the mass of a specific species in the system. More...
auto	set (StringOrIndex const &species, real value, Chars unit) -> void
	Set the amount or mass of a chemical species in the chemical state. More...
auto	add (StringOrIndex const &species, real value, Chars unit) -> void
	Add a specified amount or mass of a chemical species in the chemical state. More...
auto	speciesAmounts () const -> ArrayXrConstRef
	Return the amounts of the species in the chemical state (in mol).
auto	speciesAmountsInPhase (StringOrIndex const &phase) const -> ArrayXrConstRef
	Return the amounts of the species from a phase in the chemical state (in mol). More...
auto	speciesAmount (StringOrIndex const &species) const -> real
	Return the amount of a species in the chemical state (in mol). More...
auto	speciesMass (StringOrIndex const &species) const -> real
	Return the mass of a species in the chemical state (in kg). More...
auto	componentAmounts () const -> ArrayXr
	Return the amounts of the conservative components (elements and charge) in the chemical state (in mol).
auto	elementAmounts () const -> ArrayXr
	Return the amounts of the elements in the chemical state (in mol).
auto	charge () const -> real
	Return the electric charge in the chemical state (in mol).
auto	scaleSpeciesAmounts (real const &scalar) -> void
	Scale the amounts of every species by a given factor. More...
auto	scaleSpeciesAmounts (real const &scalar, Indices const &indices) -> void
	Scale the amounts of the species with given indices. More...
auto	scaleSpeciesAmountsInPhase (StringOrIndex const &phase, real const &scalar) -> void
	Scale the amounts of the species in a phase by a given factor. More...
auto	scaleAmount (real amount, Chars unit) -> void
	Scale the amount of the system to a new value. More...
auto	scalePhaseAmount (StringOrIndex const &phase, real amount, Chars unit) -> void
	Scale the amount of a phase to a new value. More...
auto	scaleFluidAmount (real amount, Chars unit) -> void
	Scale the total amount of fluids in the system to a new value. More...
auto	scaleSolidAmount (real amount, Chars unit) -> void
	Scale the total amount of solids in the system to a new value. More...
auto	scaleMass (real mass, Chars unit) -> void
	Scale the mass of the system to a new value. More...
auto	scalePhaseMass (StringOrIndex const &phase, real mass, Chars unit) -> void
	Scale the mass of a phase to a new value. More...
auto	scaleFluidMass (real mass, Chars unit) -> void
	Scale the total mass of fluids in the system to a new value. More...
auto	scaleSolidMass (real mass, Chars unit) -> void
	Scale the total mass of solids in the system to a new value. More...
auto	scaleVolume (real volume, Chars unit) -> void
	Scale the volume of the system to a new value. More...
auto	scalePhaseVolume (StringOrIndex const &phase, real volume, Chars unit) -> void
	Scale the volume of a phase to a new value. More...
auto	scaleFluidVolume (real volume, Chars unit) -> void
	Scale the total volume of fluids in the system to a new value. More...
auto	scaleSolidVolume (real volume, Chars unit) -> void
	Scale the total volume of solids in the system to a new value. More...
auto	update (real const &T, real const &P, ArrayXrConstRef const &n) -> void
	Update the chemical state and properties of the system. More...
auto	updateIdeal (real const &T, real const &P, ArrayXrConstRef const &n) -> void
	Update the chemical state and properties of the system using ideal activity models. More...
auto	system () const -> ChemicalSystem const &
	Return the underlying chemical system for this chemical state.
auto	props () const -> ChemicalProps const &
	Return the chemical properties of the system. More...
auto	props () -> ChemicalProps &
	Return the chemical properties of the system. More...
auto	equilibrium () const -> Equilibrium const &
	Return the equilibrium properties of a calculated chemical equilibrium state.
auto	equilibrium () -> Equilibrium &
	Return the equilibrium properties of a calculated chemical equilibrium state.
auto	output (std::ostream &out) const -> void
	Output this ChemicalState instance to a stream.
auto	output (String const &filename) const -> void
	Output this ChemicalState instance to a file.

Detailed Description

The chemical state of a chemical system.

See also

ChemicalSystem

Constructor & Destructor Documentation

ChemicalState()

ChemicalState ( ChemicalSystem const &  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.

Member Function Documentation

setTemperature() [1/2]

auto setTemperature

(

real const &

value

)

-> void

Set the temperature of the chemical state.

Parameters

value

The temperature value (in K).

setTemperature() [2/2]

auto setTemperature	(	real	value,
		Chars	unit
	)		-> void

Set the temperature of the chemical state with given unit.

Parameters

value	The temperature value.
unit	The temperature unit (must be convertible to K).

temperature() [1/2]

auto temperature

(

real const &

value

)

-> void

Set the temperature of the chemical state.

Parameters

value

The temperature value (in K).

Note

This method is equivalent to ChemicalState::setTemperature(real)

temperature() [2/2]

auto temperature	(	real	value,
		Chars	unit
	)		-> void

Set the temperature of the chemical state with given unit.

Parameters

value	The temperature value.
unit	The temperature unit (must be convertible to K).

Note

This method is equivalent to ChemicalState::setTemperature(real, String)

setPressure() [1/2]

auto setPressure

(

real const &

value

)

-> void

Set the pressure of the chemical state.

Parameters

value

The pressure value (in Pa).

setPressure() [2/2]

auto setPressure	(	real	value,
		Chars	unit
	)		-> void

Set the pressure of the chemical state with given unit.

Parameters

value	The pressure value.
unit	The pressure unit (must be convertible to Pa).

pressure() [1/2]

auto pressure

(

real const &

value

)

-> void

Set the pressure of the chemical state.

Parameters

value

The pressure value (in Pa).

Note

This method is equivalent to ChemicalState::setPressure(real)

pressure() [2/2]

auto pressure	(	real	value,
		Chars	unit
	)		-> void

Set the pressure of the chemical state with given unit.

Parameters

value	The pressure value.
unit	The pressure unit (must be convertible to Pa).

Note

This method is equivalent to ChemicalState::setPressure(real, String)

setSpeciesAmount() [1/2]

auto setSpeciesAmount	(	Index	ispecies,
		real const &	amount
	)		-> void

Set the amount of a specific species in the system (in mol).

Parameters

ispecies	The index of the species.
amount	The amount of the species

setSpeciesAmount() [2/2]

auto setSpeciesAmount	(	StringOrIndex const &	species,
		real	amount,
		Chars	unit
	)		-> void

Set the amount of a specific species in the system.

Parameters

species	The name or index of the species.
amount	The amount of the species
unit	The amount unit (must be convertible to mol)

setSpeciesMass()

auto setSpeciesMass	(	StringOrIndex const &	species,
		real	mass,
		Chars	unit
	)		-> void

Set the mass of a specific species in the system.

Parameters

species	The name or index of the species.
mass	The mass of the species
unit	The mass unit (must be convertible to kg)

set()

auto set	(	StringOrIndex const &	species,
		real	value,
		Chars	unit
	)		-> void

Set the amount or mass of a chemical species in the chemical state.

Parameters

species	The name or index of the species.
value	The amount or mass value of the species.
unit	The amount or mass unit (must be convertible to mol or kg).

Warning

An error is thrown if the chemical system has no species with name species.

add()

auto add	(	StringOrIndex const &	species,
		real	value,
		Chars	unit
	)		-> void

Add a specified amount or mass of a chemical species in the chemical state.

Parameters

species	The name or index of the species in the chemical system.
value	The amount or mass value of the added species.
unit	The amount or mass unit (must be convertible to mol or kg).

Warning

An error is thrown if the chemical system has no species with name species.

speciesAmountsInPhase()

auto speciesAmountsInPhase

(

StringOrIndex const &

phase

)

const -> ArrayXrConstRef

Return the amounts of the species from a phase in the chemical state (in mol).

Parameters

phase

The name or index of the phase in the system.

speciesAmount()

auto speciesAmount

(

StringOrIndex const &

species

)

const -> real

Return the amount of a species in the chemical state (in mol).

Parameters

species

The name or index of the species.

speciesMass()

auto speciesMass

(

StringOrIndex const &

species

)

const -> real

Return the mass of a species in the chemical state (in kg).

Parameters

species

The name or index of the species.

scaleSpeciesAmounts() [1/2]

auto scaleSpeciesAmounts

(

real const &

scalar

)

-> void

Scale the amounts of every species by a given factor.

Parameters

scalar

The scale factor

scaleSpeciesAmounts() [2/2]

auto scaleSpeciesAmounts	(	real const &	scalar,
		Indices const &	indices
	)		-> void

Scale the amounts of the species with given indices.

Parameters

scalar	The scale factor
indices	The indices of the species

scaleSpeciesAmountsInPhase()

auto scaleSpeciesAmountsInPhase	(	StringOrIndex const &	phase,
		real const &	scalar
	)		-> void

Scale the amounts of the species in a phase by a given factor.

Parameters

phase	The name or index of the phase in the system.
scalar	The scale factor

scaleAmount()

auto scaleAmount	(	real	amount,
		Chars	unit
	)		-> void

Scale the amount of the system to a new value.

Parameters

amount	The new amount of the system
unit	The amount unit (must be convertible to mol)

scalePhaseAmount()

auto scalePhaseAmount	(	StringOrIndex const &	phase,
		real	amount,
		Chars	unit
	)		-> void

Scale the amount of a phase to a new value.

Parameters

phase	The name or index of the phase in the system.
amount	The new amount of the phase
unit	The amount unit (must be convertible to mol)

scaleFluidAmount()

auto scaleFluidAmount	(	real	amount,
		Chars	unit
	)		-> void

Scale the total amount of fluids in the system to a new value.

Parameters

amount	The new total amount of fluids in the system
unit	The amount unit (must be convertible to mol)

scaleSolidAmount()

auto scaleSolidAmount	(	real	amount,
		Chars	unit
	)		-> void

Scale the total amount of solids in the system to a new value.

Parameters

amount	The new total amount of solids in the system
unit	The amount unit (must be convertible to mol)

scaleMass()

auto scaleMass	(	real	mass,
		Chars	unit
	)		-> void

Scale the mass of the system to a new value.

Parameters

mass	The new mass of the system
unit	The mass unit (must be convertible to kg)

scalePhaseMass()

auto scalePhaseMass	(	StringOrIndex const &	phase,
		real	mass,
		Chars	unit
	)		-> void

Scale the mass of a phase to a new value.

Parameters

phase	The name or index of the phase in the system.
mass	The new mass of the phase
unit	The mass unit (must be convertible to kg)

scaleFluidMass()

auto scaleFluidMass	(	real	mass,
		Chars	unit
	)		-> void

Scale the total mass of fluids in the system to a new value.

Parameters

mass	The new total mass of fluids in the system
unit	The mass unit (must be convertible to kg)

scaleSolidMass()

auto scaleSolidMass	(	real	mass,
		Chars	unit
	)		-> void

Scale the total mass of solids in the system to a new value.

Parameters

mass	The new total mass of solids in the system
unit	The mass unit (must be convertible to kg)

scaleVolume()

auto scaleVolume	(	real	volume,
		Chars	unit
	)		-> void

Scale the volume of the system to a new value.

Parameters

volume	The new volume of the system
unit	The volume unit (must be convertible to m3)

scalePhaseVolume()

auto scalePhaseVolume	(	StringOrIndex const &	phase,
		real	volume,
		Chars	unit
	)		-> void

Scale the volume of a phase to a new value.

Parameters

phase	The name or index of the phase in the system.
volume	The new volume of the phase
unit	The volume unit (must be convertible to m3)

scaleFluidVolume()

auto scaleFluidVolume	(	real	volume,
		Chars	unit
	)		-> void

Scale the total volume of fluids in the system to a new value.

Parameters

volume	The new total volume of fluids in the system
unit	The volume unit (must be convertible to m3)

scaleSolidVolume()

auto scaleSolidVolume	(	real	volume,
		Chars	unit
	)		-> void

Scale the total volume of solids in the system to a new value.

Parameters

volume	The new total volume of solids in the system
unit	The volume unit (must be convertible to m3)

update()

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

Update the chemical state and 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)

updateIdeal()

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

Update the chemical state and 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)

props() [1/2]

auto props

(

)

const -> ChemicalProps const &

Return the chemical properties of the system.

For performance reasons, the stored chemical properties are not updated at every change in the chemical state. For a ChemicalState object state, update its chemical properties using state.props().update(state).

props() [2/2]

auto props

(

)

-> ChemicalProps &

Return the chemical properties of the system.

For performance reasons, the stored chemical properties are not updated at every change in the chemical state. For a ChemicalState object state, update its chemical properties using state.props().update(state).

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

• Reaktoro/Core/ChemicalState.hpp