The class used to define conditions to be satisfied at chemical equilibrium. More...

#include <EquilibriumConditions.hpp>

Public Member Functions
	EquilibriumConditions (ChemicalSystem const &system)
	Construct an EquilibriumSolver object with given chemical system.

	EquilibriumConditions (EquilibriumSpecs const &specs)
	Construct an EquilibriumConditions object with given equilibrium specifications.

auto	temperature (real const &value, String const &unit="K") -> void
	Specify the temperature of the system at chemical equilibrium. More...

auto	pressure (real const &value, String const &unit="Pa") -> void
	Specify the pressure of the system at chemical equilibrium. More...

auto	volume (real const &value, String const &unit="m3") -> void
	Specify the volume of the system at chemical equilibrium. More...

auto	internalEnergy (real const &value, String const &unit="J") -> void
	Specify the internal energy of the system at chemical equilibrium. More...

auto	enthalpy (real const &value, String const &unit="J") -> void
	Specify the enthalpy of the system at chemical equilibrium. More...

auto	gibbsEnergy (real const &value, String const &unit="J") -> void
	Specify the Gibbs energy of the system at chemical equilibrium. More...

auto	helmholtzEnergy (real const &value, String const &unit="J") -> void
	Specify the Helmholtz energy of the system at chemical equilibrium. More...

auto	entropy (real const &value, String const &unit="J/K") -> void
	Specify the entropy of the system at chemical equilibrium. More...

auto	charge (real const &value, String const &unit="mol") -> void
	Specify the electric charge at chemical equilibrium. More...

auto	elementAmount (StringOrIndex const &element, real const &value, String const &unit="mol") -> void
	Specify the amount of an element at chemical equilibrium. More...

auto	elementAmountInPhase (StringOrIndex const &element, StringOrIndex const &phase, real const &value, String const &unit="mol") -> void
	Specify the amount of an element in a phase at chemical equilibrium. More...

auto	elementMass (StringOrIndex const &element, real const &value, String const &unit="kg") -> void
	Specify the mass of an element at chemical equilibrium. More...

auto	elementMassInPhase (StringOrIndex const &element, StringOrIndex const &phase, real const &value, String const &unit="kg") -> void
	Specify the mass of an element in a phase at chemical equilibrium. More...

auto	phaseAmount (StringOrIndex const &phase, real const &value, String const &unit="mol") -> void
	Specify the amount of a phase at chemical equilibrium. More...

auto	phaseMass (StringOrIndex const &phase, real const &value, String const &unit="kg") -> void
	Specify the mass of a phase at chemical equilibrium. More...

auto	phaseVolume (StringOrIndex const &phase, real const &value, String const &unit="m3") -> void
	Specify the volume of a phase at chemical equilibrium. More...

auto	chemicalPotential (String const &substance, real const &value, String const &unit="J/mol") -> void
	Specify the chemical potential of a substance at chemical equilibrium. More...

auto	lnActivity (String const &species, real const &value) -> void
	Specify the ln activity of a species at chemical equilibrium. More...

auto	lgActivity (String const &species, real const &value) -> void
	Specify the lg activity of a species at chemical equilibrium. More...

auto	activity (String const &species, real const &value) -> void
	Specify the activity of a species at chemical equilibrium. More...

auto	fugacity (String const &species, real const &value, String const &unit="bar") -> void
	Specify the fugacity of a gaseous species at chemical equilibrium. More...

auto	pH (real const &value) -> void
	Specify the pH at chemical equilibrium. More...

auto	pMg (real const &value) -> void
	Specify the pMg at chemical equilibrium. More...

auto	pE (real const &value) -> void
	Specify the pE at chemical equilibrium. More...

auto	Eh (real const &value, String const &unit="V") -> void
	Specify the Eh at chemical equilibrium. More...

auto	setLowerBoundTemperature (double value, String const &unit="K") -> void
	Set the lower bound for temperature during the equilibrium calculation.

auto	setUpperBoundTemperature (double value, String const &unit="K") -> void
	Set the upper bound for temperature during the equilibrium calculation.

auto	setLowerBoundPressure (double value, String const &unit="Pa") -> void
	Set the lower bound for pressure during the equilibrium calculation.

auto	setUpperBoundPressure (double value, String const &unit="Pa") -> void
	Set the upper bound for pressure during the equilibrium calculation.

auto	setLowerBoundTitrant (String const &substance, double value, String const &unit="mol") -> void
	Set the lower bound for the amount of a titrant during the equilibrium calculation.

auto	setUpperBoundTitrant (String const &substance, double value, String const &unit="mol") -> void
	Set the upper bound for the amount of a titrant during the equilibrium calculation.

auto	setLowerBoundsControlVariablesP (ArrayXdConstRef const &values) -> void
	Set the values of the specified lower bounds for the p control variables.

auto	setUpperBoundsControlVariablesP (ArrayXdConstRef const &values) -> void
	Set the values of the specified upper bounds for the p control variables.

auto	lowerBoundsControlVariablesP () const -> ArrayXdConstRef
	Get the specified lower bounds for the p control variables.

auto	upperBoundsControlVariablesP () const -> ArrayXdConstRef
	Get the specified upper bounds for the p control variables.

auto	set (String const &input, real const &val) -> void
	Set the value of an input variable with given name. More...

auto	setInputVariable (String const &name, real const &val) -> void
	Set the value of an input variable with given name. More...

auto	setInputVariable (Index index, real const &val) -> void
	Set the value of an input variable with given index. More...

auto	setInputVariables (ArrayXrConstRef const &values) -> void
	Set the input variables with given vector of input values.

auto	inputNames () const -> Strings const &
	Get the names of the input variables associated with the equilibrium conditions.

auto	inputValues () const -> ArrayXrConstRef
	Get the values of the input variables associated with the equilibrium conditions.

auto	inputValuesGetOrCompute (ChemicalState const &state0) const -> ArrayXr
	Get the values of the input variables associated with the equilibrium conditions if specified, otherwise fetch them from given initial state.

auto	inputValue (String const &name) const -> real const &
	Get the value of an input variable with given name. More...

auto	setInitialComponentAmounts (VectorXdConstRef const &c0) -> void
	Set the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts. More...

auto	setInitialComponentAmountsFromSpeciesAmounts (VectorXdConstRef const &n0) -> void
	Set the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts. More...

auto	setInitialComponentAmountsFromState (ChemicalState const &state0) -> void
	Set the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts. More...

auto	initialComponentAmounts () const -> ArrayXdConstRef
	Get the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts. More...

auto	initialComponentAmountsGetOrCompute (VectorXdConstRef const &n0) const -> ArrayXd
	Get the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts if available, otherwise compute it. More...

auto	initialComponentAmountsGetOrCompute (ChemicalState const &state0) const -> ArrayXd
	Get the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts if available, otherwise compute it. More...

auto	system () const -> ChemicalSystem const &
	Get the chemical system associated with the equilibrium conditions.

Detailed Description

The class used to define conditions to be satisfied at chemical equilibrium.

Member Function Documentation

◆ temperature()

auto temperature	(	real const &	value,
		String const &	unit = `"K"`
	)		-> void

Specify the temperature of the system at chemical equilibrium.

Parameters

value	The temperature of the system
unit	The unit of the temperature value (must be convertible to K)

◆ pressure()

auto pressure	(	real const &	value,
		String const &	unit = `"Pa"`
	)		-> void

Specify the pressure of the system at chemical equilibrium.

Parameters

value	The pressure of the system
unit	The unit of the pressure value (must be convertible to Pa)

◆ volume()

auto volume	(	real const &	value,
		String const &	unit = `"m3"`
	)		-> void

Specify the volume of the system at chemical equilibrium.

Parameters

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

◆ internalEnergy()

auto internalEnergy	(	real const &	value,
		String const &	unit = `"J"`
	)		-> void

Specify the internal energy of the system at chemical equilibrium.

Parameters

value	The internal energy of the system
unit	The unit of the internal energy value (must be convertible to J)

◆ enthalpy()

auto enthalpy	(	real const &	value,
		String const &	unit = `"J"`
	)		-> void

Specify the enthalpy of the system at chemical equilibrium.

Parameters

value	The enthalpy of the system
unit	The unit of the enthalpy value (must be convertible to J)

◆ gibbsEnergy()

auto gibbsEnergy	(	real const &	value,
		String const &	unit = `"J"`
	)		-> void

Specify the Gibbs energy of the system at chemical equilibrium.

Parameters

value	The Gibbs energy of the system
unit	The unit of the Gibbs energy value (must be convertible to J)

◆ helmholtzEnergy()

auto helmholtzEnergy	(	real const &	value,
		String const &	unit = `"J"`
	)		-> void

Specify the Helmholtz energy of the system at chemical equilibrium.

Parameters

value	The Helmholtz energy of the system
unit	The unit of the Helmholtz energy value (must be convertible to J)

◆ entropy()

auto entropy	(	real const &	value,
		String const &	unit = `"J/K"`
	)		-> void

Specify the entropy of the system at chemical equilibrium.

Parameters

value	The entropy of the system
unit	The unit of the entropy value (must be convertible to J/K)

◆ charge()

auto charge	(	real const &	value,
		String const &	unit = `"mol"`
	)		-> void

Specify the electric charge at chemical equilibrium.

Parameters

value	The electric charge amount in the system
unit	The unit of the electric charge value (must be convertible to mol)

◆ elementAmount()

auto elementAmount	(	StringOrIndex const &	element,
		real const &	value,
		String const &	unit = `"mol"`
	)		-> void

Specify the amount of an element at chemical equilibrium.

Parameters

element	The name or index of the element in the system
value	The amount of an element in the system
unit	The unit of the element amount value (must be convertible to mol)

◆ elementAmountInPhase()

auto elementAmountInPhase	(	StringOrIndex const &	element,
		StringOrIndex const &	phase,
		real const &	value,
		String const &	unit = `"mol"`
	)		-> void

Specify the amount of an element in a phase at chemical equilibrium.

Parameters

element	The name or index of the element in the system
phase	The name or index of the phase in the system
value	The amount of an element in a phase
unit	The unit of the element amount value (must be convertible to mol)

◆ elementMass()

auto elementMass	(	StringOrIndex const &	element,
		real const &	value,
		String const &	unit = `"kg"`
	)		-> void

Specify the mass of an element at chemical equilibrium.

Parameters

element	The name or index of the element in the system
value	The mass of an element in the system
unit	The unit of the element mass value (must be convertible to kg)

◆ elementMassInPhase()

auto elementMassInPhase	(	StringOrIndex const &	element,
		StringOrIndex const &	phase,
		real const &	value,
		String const &	unit = `"kg"`
	)		-> void

Specify the mass of an element in a phase at chemical equilibrium.

Parameters

element	The name or index of the element in the system
phase	The name or index of the phase in the system
value	The mass of an element in a phase
unit	The unit of the element mass value (must be convertible to kg)

◆ phaseAmount()

auto phaseAmount	(	StringOrIndex const &	phase,
		real const &	value,
		String const &	unit = `"mol"`
	)		-> void

Specify the amount of a phase at chemical equilibrium.

Parameters

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

◆ phaseMass()

auto phaseMass	(	StringOrIndex const &	phase,
		real const &	value,
		String const &	unit = `"kg"`
	)		-> void

Specify the mass of a phase at chemical equilibrium.

Parameters

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

◆ phaseVolume()

auto phaseVolume	(	StringOrIndex const &	phase,
		real const &	value,
		String const &	unit = `"m3"`
	)		-> void

Specify the volume of a phase at chemical equilibrium.

Parameters

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

◆ chemicalPotential()

auto chemicalPotential	(	String const &	substance,
		real const &	value,
		String const &	unit = `"J/mol"`
	)		-> void

Specify the chemical potential of a substance at chemical equilibrium.

Parameters

substance	The chemical formula of the substance.
value	The constrained chemical potential value.
unit	The unit for the constrained chemical potential value (must be convertible to J/mol).

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider a chemical potential constraint for the substance.

◆ lnActivity()

auto lnActivity	(	String const &	species,
		real const &	value
	)		-> void

Specify the ln activity of a species at chemical equilibrium.

Parameters

species	The name of the chemical species.
value	The constrained ln activity value.

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider an activity constraint for the species.

◆ lgActivity()

auto lgActivity	(	String const &	species,
		real const &	value
	)		-> void

Specify the lg activity of a species at chemical equilibrium.

Parameters

species	The name of the chemical species.
value	The constrained lg activity value.

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider an activity constraint for the species.

◆ activity()

auto activity	(	String const &	species,
		real const &	value
	)		-> void

Specify the activity of a species at chemical equilibrium.

Parameters

species	The name of the chemical species.
value	The constrained activity value.

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider an activity constraint for the species.

◆ fugacity()

auto fugacity	(	String const &	species,
		real const &	value,
		String const &	unit = `"bar"`
	)		-> void

Specify the fugacity of a gaseous species at chemical equilibrium.

Parameters

species	The name of the gaseous species.
value	The constrained fugacity value.
unit	The unit for the constrained fugacity value (must be convertible to Pa; default is bar).

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider a fugacity constraint for the gas.

◆ pH()

auto pH ( real const & value ) -> void

Specify the pH at chemical equilibrium.

Parameters

value The constrained value for pH.

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider a pH constraint.

◆ pMg()

auto pMg ( real const & value ) -> void

Specify the pMg at chemical equilibrium.

Parameters

value The constrained value for pMg.

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider a pMg constraint.

◆ pE()

auto pE ( real const & value ) -> void

Specify the pE at chemical equilibrium.

Parameters

value The constrained value for pE.

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider a pE constraint.

◆ Eh()

auto Eh	(	real const &	value,
		String const &	unit = `"V"`
	)		-> void

Specify the Eh at chemical equilibrium.

Parameters

value	The constrained value for Eh.
unit	The unit of the constrained value for Eh (must be convertible to V).

Warning: An error is thrown if the specifications for the chemical equilibrium calculation; do not consider an Eh constraint.

◆ set()

auto set	(	String const &	input,
		real const &	val
	)		-> void

Set the value of an input variable with given name.

Parameters

name	The unique name of the input variable.
value	The new value of the input variable.

Warning: An error is thrown if there are no input variable with given name.

◆ setInputVariable() [1/2]

auto setInputVariable	(	String const &	name,
		real const &	val
	)		-> void

Set the value of an input variable with given name.

Parameters

name	The unique name of the input variable.
value	The new value of the input variable.

Warning: An error is thrown if there are no input variable with given name.

◆ setInputVariable() [2/2]

auto setInputVariable	(	Index	index,
		real const &	val
	)		-> void

Set the value of an input variable with given index.

Parameters

index	The index of the input variable.
value	The new value of the input variable.

Warning: An error is thrown if given index is out of bounds.

◆ inputValue()

auto inputValue ( String const & name ) const -> real const &

Get the value of an input variable with given name.

Parameters

name	The unique name of the input variable

◆ setInitialComponentAmounts()

auto setInitialComponentAmounts ( VectorXdConstRef const & c0 ) -> void

Set the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts.

Parameters

c0	The initial amounts of the conservative components \(c^\circ\).

◆ setInitialComponentAmountsFromSpeciesAmounts()

auto setInitialComponentAmountsFromSpeciesAmounts ( VectorXdConstRef const & n0 ) -> void

Set the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts.

This method sets the initial amounts of the conservative components \(c^\circ\) using \(c^\circ=Cn^\circ\) where \(C\) is the conservation matrix of the species with respect to the conservative components and \(n^\circ\) is the given initial amounts of the species.

Parameters

n0	The initial amounts of the species \(n^\circ\).

◆ setInitialComponentAmountsFromState()

auto setInitialComponentAmountsFromState ( ChemicalState const & state0 ) -> void

Set the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts.

This method sets the initial amounts of the conservative components \(c^\circ\) using \(c^\circ=Cn^\circ\) where \(C\) is the conservation matrix of the species with respect to the conservative components and \(n^\circ\) is the initial amounts of the species given in a initial chemical state of the system.

Parameters

state0 The initial state of the system.

◆ initialComponentAmounts()

auto initialComponentAmounts ( ) const -> ArrayXdConstRef

Get the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts.

The amounts of conservative components can be set directly using setInitialComponentAmounts or indirectly using setInitialComponentAmountsFromSpeciesAmounts and setInitialComponentAmountsFromState. If none of these methods have been called, and empty array is returned by this method.

◆ initialComponentAmountsGetOrCompute() [1/2]

auto initialComponentAmountsGetOrCompute ( VectorXdConstRef const & n0 ) const -> ArrayXd

Get the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts if available, otherwise compute it.

If neither setInitialSpeciesAmounts nor setInitialComponentAmounts have been used before to set the initial amounts of the conservative components \(c^\circ\), then this vector is computed using a given vector \(n^\circ\) with the initial amounts of species. Otherwise, the existing values for \(c^\circ\) is returned instead.

Parameters

n0	The initial amounts of the species \(n^\circ\) used to compute \(c^\circ\) in case it has not been set before.

◆ initialComponentAmountsGetOrCompute() [2/2]

auto initialComponentAmountsGetOrCompute ( ChemicalState const & state0 ) const -> ArrayXd

Get the initial amounts of the conservative components \(c^\circ\) before the chemical system reacts if available, otherwise compute it.

Parameters

state0 The initial state of the system from which the initial amounts of the species \(n^\circ\) are collected if needed.

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

Reaktoro/Equilibrium/EquilibriumConditions.hpp

Public Member Functions

Detailed Description

Member Function Documentation

◆ temperature()

◆ pressure()

◆ volume()

◆ internalEnergy()

◆ enthalpy()

◆ gibbsEnergy()

◆ helmholtzEnergy()

◆ entropy()

◆ charge()

◆ elementAmount()

◆ elementAmountInPhase()

◆ elementMass()

◆ elementMassInPhase()

◆ phaseAmount()

◆ phaseMass()

◆ phaseVolume()

◆ chemicalPotential()

◆ lnActivity()

◆ lgActivity()

◆ activity()

◆ fugacity()

◆ pH()

◆ pMg()

◆ pE()

◆ Eh()

◆ set()

◆ setInputVariable() [1/2]

◆ setInputVariable() [2/2]

◆ inputValue()

◆ setInitialComponentAmounts()

◆ setInitialComponentAmountsFromSpeciesAmounts()

◆ setInitialComponentAmountsFromState()

◆ initialComponentAmounts()

◆ initialComponentAmountsGetOrCompute() [1/2]

◆ initialComponentAmountsGetOrCompute() [2/2]