KineticSolver Class Reference

A class that represents a solver for chemical kinetics problems. More...

#include <KineticSolver.hpp>

Public Member Functions
	KineticSolver ()
	Construct a default KineticSolver instance.
	KineticSolver (const ReactionSystem &reactions)
	Construct a KineticSolver instance.
	KineticSolver (const KineticSolver &other)=delete
	Construct a copy of a KineticSolver instance.
virtual	~KineticSolver ()
	Destroy the KineticSolver instance.
auto	operator= (KineticSolver other) -> KineticSolver &
	Assign a KineticSolver instance to this instance.
auto	setOptions (const KineticOptions &options) -> void
	Set the options for the chemical kinetics calculation.
auto	setPartition (const Partition &partition) -> void
	Set the partition of the chemical system. More...
auto	addSource (const ChemicalState &state, double volumerate, std::string units) -> void
	Add a source to the chemical kinetics problem. More...
auto	addPhaseSink (std::string phase, double volumerate, std::string units) -> void
	Add a phase sink to the chemical kinetics problem. More...
auto	addFluidSink (double volumerate, std::string units) -> void
	Add a fluid sink to the chemical kinetics problem. More...
auto	addSolidSink (double volumerate, std::string units) -> void
	Add a solid sink to the chemical kinetics problem. More...
auto	initialize (ChemicalState &state, double tstart) -> void
	Initialize the chemical kinetics solver before . More...
auto	step (ChemicalState &state, double t) -> double
	Integrate one step of the chemical kinetics problem. More...
auto	step (ChemicalState &state, double t, double tfinal) -> double
	Integrate one step of the chemical kinetics problem with a time step that does not go beyond a specified one. More...
auto	solve (ChemicalState &state, double t, double dt) -> void
	Solve the chemical kinetics problem from a given initial time to a final time. More...

Detailed Description

A class that represents a solver for chemical kinetics problems.

See also

KineticProblem

Member Function Documentation

setPartition()

auto setPartition

(

const Partition &

partition

)

-> void

Set the partition of the chemical system.

Use this method to specify the equilibrium, kinetic, and inert species.

addSource()

auto addSource	(	const ChemicalState &	state,
		double	volumerate,
		std::string	units
	)		-> void

Add a source to the chemical kinetics problem.

Parameters

state	The chemical state representing the source.
volumerate	The volumetric rate of the source.
units	The units of the volumetric rate (compatible with m3/s).

addPhaseSink()

auto addPhaseSink	(	std::string	phase,
		double	volumerate,
		std::string	units
	)		-> void

Add a phase sink to the chemical kinetics problem.

This method allows the chemical kinetics problem to account for the sink (i.e., the removal) of a phase from the system.

Parameters

phase	The name of the phase.
volumerate	The volumetric rate of the phase removal.
units	The units of the volumetric rate (compatible with m3/s).

addFluidSink()

auto addFluidSink	(	double	volumerate,
		std::string	units
	)		-> void

Add a fluid sink to the chemical kinetics problem.

This method allows the chemical kinetics problem to account for the sink (i.e., the removal) of fluid from the system.

Parameters

volumerate	The volumetric rate of the fluid removal.
units	The units of the volumetric rate (compatible with m3/s).

addSolidSink()

auto addSolidSink	(	double	volumerate,
		std::string	units
	)		-> void

Add a solid sink to the chemical kinetics problem.

This method allows the chemical kinetics problem to account for the sink (i.e., the removal) of solid from the system.

Parameters

volumerate	The volumetric rate of the solid removal.
units	The units of the volumetric rate (compatible with m3/s).

initialize()

auto initialize	(	ChemicalState &	state,
		double	tstart
	)		-> void

Initialize the chemical kinetics solver before .

This method should be invoked whenever the user intends to make a call to KineticsSolver::step.

Parameters

state	The state of the chemical system
tstart	The start time of the integration.

step() [1/2]

auto step	(	ChemicalState &	state,
		double	t
	)		-> double

Integrate one step of the chemical kinetics problem.

Parameters

	state	The kinetic state of the system
[in,out]	t	The current time of the integration (in units of seconds)

Returns

The updated current time after the kinetic step.

step() [2/2]

auto step	(	ChemicalState &	state,
		double	t,
		double	tfinal
	)		-> double

Integrate one step of the chemical kinetics problem with a time step that does not go beyond a specified one.

Parameters

	state	The kinetic state of the system
[in,out]	t	The current time of the integration (in units of seconds)
	tfinal	The final time of the integration (in units of seconds)

Returns

The updated current time after the kinetic step.

solve()

auto solve	(	ChemicalState &	state,
		double	t,
		double	dt
	)		-> void

Solve the chemical kinetics problem from a given initial time to a final time.

Parameters

state	The kinetic state of the system
t	The start time of the integration (in units of seconds)
dt	The step to be used for the integration from t to t + dt (in units of seconds)

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

• Reaktoro/Kinetics/KineticSolver.hpp
• Reaktoro/Kinetics/KineticSolver.cpp