KineticsSolver Class Reference

Used for chemical kinetics calculations. More...

#include <KineticsSolver.hpp>

Public Member Functions
	KineticsSolver (ChemicalSystem const &system)
	Construct an KineticsSolver object with given chemical system.
	KineticsSolver (EquilibriumSpecs const &specs)
	Construct an KineticsSolver object with given chemical equilibrium specifications to be attained during chemical kinetics.
	KineticsSolver (KineticsSolver const &other)
	Construct a copy of an KineticsSolver object.
	~KineticsSolver ()
	Destroy this KineticsSolver object.
auto	operator= (KineticsSolver other) -> KineticsSolver &
	Assign a copy of an KineticsSolver object to this.
auto	precondition (ChemicalState &state) -> KineticsResult
	React a chemical state for zero seconds to precondition it. More...
auto	precondition (ChemicalState &state, EquilibriumRestrictions const &restrictions) -> KineticsResult
	React a chemical state for zero seconds to precondition it respecting given reactivity restrictions. More...
auto	precondition (ChemicalState &state, EquilibriumConditions const &conditions) -> KineticsResult
	React a chemical state for zero seconds to precondition it respecting given constraint conditions. More...
auto	precondition (ChemicalState &state, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> KineticsResult
	React a chemical state for zero seconds to precondition it respecting given constraint conditions and reactivity restrictions. More...
auto	solve (ChemicalState &state, real const &dt) -> KineticsResult
	React a chemical state for a given time interval. More...
auto	solve (ChemicalState &state, real const &dt, EquilibriumRestrictions const &restrictions) -> KineticsResult
	React a chemical state for a given time interval respecting given reactivity restrictions. More...
auto	solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions) -> KineticsResult
	React a chemical state for a given time interval respecting given constraint conditions. More...
auto	solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> KineticsResult
	React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt) -> KineticsResult
	React a chemical state for a given time interval and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumRestrictions const &restrictions) -> KineticsResult
	React a chemical state for a given time interval respecting given reactivity restrictions and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumConditions const &conditions) -> KineticsResult
	React a chemical state for a given time interval respecting given constraint conditions and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> KineticsResult
	React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...
auto	setOptions (KineticsOptions const &options) -> void
	Set the options of the kinetics solver.

Detailed Description

Used for chemical kinetics calculations.

Member Function Documentation

precondition() [1/4]

auto precondition

(

ChemicalState &

state

)

-> KineticsResult

React a chemical state for zero seconds to precondition it.

Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.

Parameters

[in,out]

state

The initial guess for the calculation (in) and the computed reacted state (out)

precondition() [2/4]

auto precondition	(	ChemicalState &	state,
		EquilibriumRestrictions const &	restrictions
	)		-> KineticsResult

React a chemical state for zero seconds to precondition it respecting given reactivity restrictions.

Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	restrictions	The reactivity restrictions on the amounts of selected species

precondition() [3/4]

auto precondition	(	ChemicalState &	state,
		EquilibriumConditions const &	conditions
	)		-> KineticsResult

React a chemical state for zero seconds to precondition it respecting given constraint conditions.

Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	conditions	The specified constraint conditions to be attained during chemical kinetics

precondition() [4/4]

auto precondition	(	ChemicalState &	state,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> KineticsResult

React a chemical state for zero seconds to precondition it respecting given constraint conditions and reactivity restrictions.

Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	conditions	The specified constraint conditions to be attained during chemical kinetics
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [1/8]

auto solve	(	ChemicalState &	state,
		real const &	dt
	)		-> KineticsResult

React a chemical state for a given time interval.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).

solve() [2/8]

auto solve	(	ChemicalState &	state,
		real const &	dt,
		EquilibriumRestrictions const &	restrictions
	)		-> KineticsResult

React a chemical state for a given time interval respecting given reactivity restrictions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [3/8]

auto solve	(	ChemicalState &	state,
		real const &	dt,
		EquilibriumConditions const &	conditions
	)		-> KineticsResult

React a chemical state for a given time interval respecting given constraint conditions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics

solve() [4/8]

auto solve	(	ChemicalState &	state,
		real const &	dt,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> KineticsResult

React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [5/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt
	)		-> KineticsResult

React a chemical state for a given time interval and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).

solve() [6/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt,
		EquilibriumRestrictions const &	restrictions
	)		-> KineticsResult

React a chemical state for a given time interval respecting given reactivity restrictions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [7/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt,
		EquilibriumConditions const &	conditions
	)		-> KineticsResult

React a chemical state for a given time interval respecting given constraint conditions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics

solve() [8/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> KineticsResult

React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics
	restrictions	The reactivity restrictions on the amounts of selected species

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

• Reaktoro/Kinetics/KineticsSolver.hpp