EquilibriumProblem Class Reference

The class used to define chemical equilibrium problems. More...

#include <EquilibriumProblem.hpp>

Collaboration diagram for EquilibriumProblem:

Public Member Functions
	EquilibriumProblem (const ChemicalSystem &system)
	Construct an EquilibriumProblem object with given chemical system.
	EquilibriumProblem (const EquilibriumSpecs &specs)
	Construct an EquilibriumProblem object with given specifications.
auto	startWithTemperature (real value) -> void
	Specify an initial temperature condition for the chemical system (in K). More...
auto	startWithTemperature (real value, Chars unit) -> void
	Specify an initial temperature condition for the chemical system. More...
auto	startWithPressure (real value) -> void
	Specify an initial pressure condition for the chemical system. More...
auto	startWithPressure (real value, Chars unit) -> void
	Specify an initial pressure condition for the chemical system. More...
auto	startWithSpeciesAmounts (ArrayXrConstRef n) -> void
	Specify an initial condition for the species amounts. More...
auto	startWith (String species, real value, Chars unit) -> void
auto	startWith (Index ispecies, real value, Chars unit) -> void
	Specify an initial condition for the abundance of a chemical species. More...
auto	startWithState (const ChemicalState &state) -> void
	Specify an initial condition for temperature, pressure, and species amounts with a given chemical state. More...
auto	startWithComponentAmounts (ArrayXrConstRef b) -> void
	Specify the initial condition for the amounts of the conservative components. More...
auto	initialTemperature () const -> real
	Return the initial temperature of the system in the equilibrium calculation (in K).
auto	initialPressure () const -> real
	Return the initial pressure of the system in the equilibrium calculation (in Pa).
auto	initialSpeciesAmounts () const -> ArrayXrConstRef
	Return the initial amounts of the species in the equilibrium calculation (in mol).
auto	initialComponentAmounts () const -> ArrayXr
	Return the initial amounts of the conservative components in the equilibrium calculation (in mol).
auto	system () const -> ChemicalSystem const &
	Get the chemical system associated with the equilibrium conditions.
Public Member Functions inherited from EquilibriumConditions
	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.
Public Member Functions inherited from EquilibriumRestrictions
	EquilibriumRestrictions (ChemicalSystem const &system)
	Construct an EquilibriumRestrictions object.
auto	cannotReact (Index ispecies) -> void
	Prevent the amount of a species from changing during the chemical equilibrium calculation. More...
auto	cannotReact (String species) -> void
	Prevent the amount of a species from changing during the chemical equilibrium calculation. More...
auto	cannotIncrease (Index ispecies) -> void
	Prevent the amount of a species from increasing during the chemical equilibrium calculation. More...
auto	cannotIncrease (String species) -> void
	Prevent the amount of a species from increasing during the chemical equilibrium calculation. More...
auto	cannotIncreaseAbove (Index ispecies, double value, Chars unit="mol") -> void
	Prevent the amount/mass of a species from increasing above a value during the chemical equilibrium calculation. More...
auto	cannotIncreaseAbove (String species, double value, Chars unit="mol") -> void
	Prevent the amount/mass of a species from increasing above a value during the chemical equilibrium calculation. More...
auto	cannotDecrease (Index ispecies) -> void
	Prevent the amount of a species from decreasing during the chemical equilibrium calculation. More...
auto	cannotDecrease (String species) -> void
	Prevent the amount of a species from decreasing during the chemical equilibrium calculation. More...
auto	cannotDecreaseBelow (Index ispecies, double value, Chars unit="mol") -> void
	Prevent the amount/mass of a species from decreasing below a value during the chemical equilibrium calculation. More...
auto	cannotDecreaseBelow (String species, double value, Chars unit="mol") -> void
	Prevent the amount/mass of a species from decreasing below a value during the chemical equilibrium calculation. More...
auto	canReactFreely (Index ispecies) -> void
	Remove any previously set increase/decrease restriction on the amount of a species. More...
auto	canReactFreely (String species) -> void
	Remove any previously set increase/decrease restriction on the amount of a species. More...
auto	canIncreaseFreely (Index ispecies) -> void
	Remove any previously set increase restriction on the amount of a species. More...
auto	canIncreaseFreely (String species) -> void
	Remove any previously set increase restriction on the amount of a species. More...
auto	canDecreaseFreely (Index ispecies) -> void
	Remove any previously set decrease restriction on the amount of a species. More...
auto	canDecreaseFreely (String species) -> void
	Remove any previously set decrease restriction on the amount of a species. More...
auto	system () const -> ChemicalSystem const &
	Return the chemical system associated with the equilibrium conditions.
auto	speciesCannotIncrease () const -> Set< Index > const &
	Return the indices of the species whose amounts cannot increase.
auto	speciesCannotDecrease () const -> Set< Index > const &
	Return the indices of the species whose amounts cannot decrease.
auto	speciesCannotIncreaseAbove () const -> Map< Index, double > const &
	Return the indices of the species whose amounts cannot increase above a given value.
auto	speciesCannotDecreaseBelow () const -> Map< Index, double > const &
	Return the indices of the species whose amounts cannot decrease below a given value.

Detailed Description

The class used to define chemical equilibrium problems.

Member Function Documentation

startWithTemperature() [1/2]

auto startWithTemperature

(

real

value

)

-> void

Specify an initial temperature condition for the chemical system (in K).

Parameters

value

The initial temperature of the system.

startWithTemperature() [2/2]

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

Specify an initial temperature condition for the chemical system.

Parameters

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

startWithPressure() [1/2]

auto startWithPressure

(

real

value

)

-> void

Specify an initial pressure condition for the chemical system.

Parameters

value

The initial pressure of the system.

startWithPressure() [2/2]

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

Specify an initial pressure condition for the chemical system.

Parameters

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

startWithSpeciesAmounts()

auto startWithSpeciesAmounts

(

ArrayXrConstRef

n

)

-> void

Specify an initial condition for the species amounts.

Parameters

n	The array with the initial amounts of the species (in mol).

startWith() [1/2]

auto startWith	(	String	species,
		real	value,
		Chars	unit
	)		-> void

Parameters

species	The name of the species in the chemical system.
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.

startWith() [2/2]

auto startWith	(	Index	ispecies,
		real	value,
		Chars	unit
	)		-> void

Specify an initial condition for the abundance of a chemical species.

Parameters

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

startWithState()

auto startWithState

(

const ChemicalState &

state

)

-> void

Specify an initial condition for temperature, pressure, and species amounts with a given chemical state.

Note

This method overwrites all previous startWith, startWithTemperature,

startWithPressure, and startWithSpeciesAmounts method calls.

Parameters

state

The chemical state representing the initial conditions of the system.

startWithComponentAmounts()

auto startWithComponentAmounts

(

ArrayXrConstRef

b

)

-> void

Specify the initial condition for the amounts of the conservative components.

These component amounts are conserved at chemical equilibrium only if the system is closed. If the system is open to one or more substances, these given initial component amounts will differ from those computed at chemical equilibrium. The difference correspond to how much each titrant (i.e., the substance for which the system is open to) entered or leaved the system.

Note

This method has higher priority than the other methods that specify initial conditions for the abundance of chemical species:

• EquilibriumProblem::startWith
• EquilibriumProblem::startWithSpeciesAmounts
• EquilibriumProblem::startWithState

By using this method, the chemical equilibrium calculation will use the specified component amounts instead of computing them from the initial condition for the species amounts. In this case, the provided conditions for species amounts will be solely used as initial guess for the equilibrium computation. The provided species amounts may not be consistent with the given component amounts here (i.e., there is mass imbalance between initial condition for species amounts and the amounts of the components that constitute the species). At the end of a successfull calculation, this imbalance is resolved, and the species amounts are consistent with the component amounts in terms of mass conservation. This is true provided the chemical system is not open to other substances, in which case, mass conservation also considers these substances as well.

Parameters

b	The array with the initial amounts of the components (in mol)

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

• Reaktoro/Equilibrium/EquilibriumProblem.hpp