Advances the surface coverages of the associated set of SurfacePhase objects in time. More...

#include <ImplicitSurfChem.h>

Inheritance diagram for ImplicitSurfChem:

Detailed Description

Advances the surface coverages of the associated set of SurfacePhase objects in time.

This function advances a set of SurfPhase objects, each associated with one InterfaceKinetics object, in time. The following equation is used for each surface phase, i.

\[ \dot \theta_k = \dot s_k (\sigma_k / s_0) \]

In this equation,

\( \theta_k \) is the site coverage for the kth species.
\( \dot s_k \) is the source term for the kth species
\( \sigma_k \) is the number of surface sites covered by each species k.
\( s_0 \) is the total site density of the interfacial phase.

Additionally, the 0'th equation in the set is discarded. Instead the alternate equation is solved for

\[ \sum_{k=0}^{N-1} \dot \theta_k = 0 \]

This last equation serves to ensure that sum of the \( \theta_k \) values stays constant.

The object uses the CVODE software to advance the surface equations.

The solution vector used by this object is as follows: For each surface phase with \( N_s \) surface sites, it consists of the surface coverages \( \theta_k \) for \( k = 0, N_s - 1 \)

Definition at line 58 of file ImplicitSurfChem.h.

Public Member Functions
	ImplicitSurfChem (vector< InterfaceKinetics * > k, double rtol=1.e-7, double atol=1.e-14, double maxStepSize=0, size_t maxSteps=20000, size_t maxErrTestFails=7)
	Constructor for multiple surfaces.

void	initialize (double t0=0.0)
	Must be called before calling method 'advance'.

void	setMaxStepSize (double maxstep=0.0)
	Set the maximum integration step-size.

void	setTolerances (double rtol=1.e-7, double atol=1.e-14)
	Set the relative and absolute integration tolerances.

void	setMaxSteps (size_t maxsteps=20000)
	Set the maximum number of CVODES integration steps.

void	setMaxErrTestFails (size_t maxErrTestFails=7)
	Set the maximum number of CVODES error test failures.

void	integrate (double t0, double t1)
	Integrate from t0 to t1. The integrator is reinitialized first.

void	integrate0 (double t0, double t1)
	Integrate from t0 to t1 without reinitializing the integrator.

void	solvePseudoSteadyStateProblem (int ifuncOverride=-1, double timeScaleOverride=1.0)
	Solve for the pseudo steady-state of the surface problem.

size_t	neq () const override
	Return the number of equations.

void	eval (double t, double y, double ydot, double *p) override
	Evaluate the value of ydot[k] at the current conditions.

void	getState (double *y) override
	Get the current state of the solution vector.

void	getConcSpecies (double *const vecConcSpecies) const
	Get the specifications for the problem from the values in the ThermoPhase objects for all phases.

void	setConcSpecies (const double *const vecConcSpecies)
	Sets the concentrations within phases that are unknowns in the surface problem.

void	setCommonState_TP (double TKelvin, double PresPa)
	Sets the state variable in all thermodynamic phases (surface and surrounding bulk phases) to the input temperature and pressure.

vector< InterfaceKinetics * > &	getObjects ()
	Returns a reference to the vector of pointers to the InterfaceKinetics objects.

int	checkMatch (vector< ThermoPhase * > m_vec, ThermoPhase *thPtr)

void	setIOFlag (int ioFlag)

Public Member Functions inherited from FuncEval
virtual void	eval (double t, double y, double ydot, double *p)
	Evaluate the right-hand-side ODE function.

virtual void	evalDae (double t, double y, double ydot, double p, double residual)
	Evaluate the right-hand-side DAE function.

virtual void	getConstraints (double *constraints)
	Given a vector of length neq(), mark which variables should be considered algebraic constraints.

int	evalNoThrow (double t, double y, double ydot)
	Evaluate the right-hand side using return code to indicate status.

int	evalDaeNoThrow (double t, double y, double ydot, double *residual)
	Evaluate the right-hand side using return code to indicate status.

virtual void	preconditionerSetup (double t, double *y, double gamma)
	Evaluate the setup processes for the Jacobian preconditioner.

virtual void	preconditionerSolve (double rhs, double output)
	Evaluate the linear system Ax=b where A is the preconditioner.

virtual void	updatePreconditioner (double gamma)
	Update the preconditioner based on already computed jacobian values.

int	preconditioner_setup_nothrow (double t, double *y, double gamma)
	Preconditioner setup that doesn't throw an error but returns a CVODES flag.

int	preconditioner_solve_nothrow (double rhs, double output)
	Preconditioner solve that doesn't throw an error but returns a CVODES flag.

virtual void	getState (double *y)
	Fill in the vector y with the current state of the system.

virtual void	getStateDae (double y, double ydot)
	Fill in the vectors y and ydot with the current state of the system.

virtual size_t	neq () const =0
	Number of equations.

virtual size_t	nparams () const
	Number of sensitivity parameters.

void	suppressErrors (bool suppress)
	Enable or disable suppression of errors when calling eval()

bool	suppressErrors () const
	Get current state of error suppression.

string	getErrors () const
	Return a string containing the text of any suppressed errors.

void	clearErrors ()
	Clear any previously-stored suppressed errors.

Protected Member Functions
void	updateState (double *y)
	Set the mixture to a state consistent with solution vector y.

Protected Attributes
vector< SurfPhase * >	m_surf
	vector of pointers to surface phases.

vector< ThermoPhase * >	m_bulkPhases
	Vector of pointers to bulk phases.

vector< InterfaceKinetics * >	m_vecKinPtrs
	vector of pointers to InterfaceKinetics objects

vector< size_t >	m_nsp
	Vector of number of species in each Surface Phase.

vector< size_t >	m_specStartIndex

size_t	m_nv = 0
	Total number of surface species in all surface phases.

size_t	m_numTotalBulkSpecies = 0

size_t	m_numTotalSpecies = 0

vector< vector< int > >	pLocVec

unique_ptr< Integrator >	m_integ
	Pointer to the CVODE integrator.

double	m_atol

double	m_rtol

double	m_maxstep
	max step size

size_t	m_nmax
	maximum number of steps allowed

size_t	m_maxErrTestFails
	maximum number of error test failures allowed

vector< double >	m_work

vector< double >	m_concSpecies
	Temporary vector - length num species in the Kinetics object.

vector< double >	m_concSpeciesSave

int	m_mediumSpeciesStart = -1
	Index into the species vector of the kinetics manager, pointing to the first species from the surrounding medium.

int	m_bulkSpeciesStart = -1
	Index into the species vector of the kinetics manager, pointing to the first species from the condensed phase of the particles.

int	m_surfSpeciesStart = -1
	Index into the species vector of the kinetics manager, pointing to the first species from the surface of the particles.

unique_ptr< solveSP >	m_surfSolver
	Pointer to the helper method, Placid, which solves the surface problem.

bool	m_commonTempPressForPhases = true
	If true, a common temperature and pressure for all surface and bulk phases associated with the surface problem is imposed.

Protected Attributes inherited from FuncEval
bool	m_suppress_errors = false

vector< string >	m_errors
	Errors occurring during function evaluations.

Private Attributes
int	m_ioFlag = 0
	Controls the amount of printing from this routine and underlying routines.

Additional Inherited Members
Public Attributes inherited from FuncEval
vector< double >	m_sens_params
	Values for the problem parameters for which sensitivities are computed This is the array which is perturbed and passed back as the fourth argument to eval().

vector< double >	m_paramScales
	Scaling factors for each sensitivity parameter.

Constructor & Destructor Documentation

◆ ImplicitSurfChem()

ImplicitSurfChem	(	vector< InterfaceKinetics * >	k,
		double	rtol = `1.e-7`,
		double	atol = `1.e-14`,
		double	maxStepSize = `0`,
		size_t	maxSteps = `20000`,
		size_t	maxErrTestFails = `7`
	)

Constructor for multiple surfaces.

Parameters

k	Vector of pointers to InterfaceKinetics objects Each object consists of a surface or an edge containing internal degrees of freedom representing the concentration of surface adsorbates.
rtol	The relative tolerance for the integrator
atol	The absolute tolerance for the integrator
maxStepSize	The maximum step-size the integrator is allowed to take. If zero, this option is disabled.
maxSteps	The maximum number of time-steps the integrator can take. If not supplied, uses the default value in the CVodesIntegrator (20000).
maxErrTestFails	the maximum permissible number of error test failures If not supplied, uses the default value in CVODES (7).

Definition at line 18 of file ImplicitSurfChem.cpp.

Member Function Documentation

◆ initialize()

void initialize ( double t0 = 0.0 )

Must be called before calling method 'advance'.

Definition at line 124 of file ImplicitSurfChem.cpp.

◆ setMaxStepSize()

void setMaxStepSize ( double maxstep = 0.0 )

Set the maximum integration step-size.

Note, setting this value to zero disables this option

Definition at line 97 of file ImplicitSurfChem.cpp.

◆ setTolerances()

void setTolerances	(	double	rtol = `1.e-7`,
		double	atol = `1.e-14`
	)

Set the relative and absolute integration tolerances.

Definition at line 105 of file ImplicitSurfChem.cpp.

◆ setMaxSteps()

void setMaxSteps ( size_t maxsteps = 20000 )

Set the maximum number of CVODES integration steps.

Definition at line 112 of file ImplicitSurfChem.cpp.

◆ setMaxErrTestFails()

void setMaxErrTestFails ( size_t maxErrTestFails = 7 )

Set the maximum number of CVODES error test failures.

Definition at line 118 of file ImplicitSurfChem.cpp.

◆ integrate()

void integrate	(	double	t0,
		double	t1
	)

Integrate from t0 to t1. The integrator is reinitialized first.

This routine does a time accurate solve from t = t0 to t = t1. of the surface problem.

Parameters

t0	Initial Time -> this is an input
t1	Final Time -> This is an input

Definition at line 133 of file ImplicitSurfChem.cpp.

◆ integrate0()

void integrate0	(	double	t0,
		double	t1
	)

Integrate from t0 to t1 without reinitializing the integrator.

Use when the coverages have not changed from their values on return from the last call to integrate or integrate0.

Parameters

t0	Initial Time -> this is an input
t1	Final Time -> This is an input

Definition at line 144 of file ImplicitSurfChem.cpp.

◆ solvePseudoSteadyStateProblem()

void solvePseudoSteadyStateProblem	(	int	ifuncOverride = `-1`,
		double	timeScaleOverride = `1.0`
	)

Solve for the pseudo steady-state of the surface problem.

Solve for the steady state of the surface problem. This is the same thing as the advanceCoverages() function, but at infinite times.

Note, a direct solve is carried out under the hood here, to reduce the computational time.

Parameters

ifuncOverride	One of the values defined in Surface Problem Solver Methods. The default is -1, which means that the program will decide.
timeScaleOverride	When a pseudo transient is selected this value can be used to override the default time scale for integration which is one. When SFLUX_TRANSIENT is used, this is equal to the time over which the equations are integrated. When SFLUX_INITIALIZE is used, this is equal to the time used in the initial transient algorithm, before the equation system is solved directly.

Definition at line 176 of file ImplicitSurfChem.cpp.

◆ neq()

size_t neq ( ) const

inlineoverridevirtual

Return the number of equations.

Implements FuncEval.

Definition at line 151 of file ImplicitSurfChem.h.

◆ eval()

void eval	(	double	t,
		double *	y,
		double *	ydot,
		double *	p
	)

overridevirtual

Evaluate the value of ydot[k] at the current conditions.

Parameters

t	Time (seconds)
y	Vector containing the current solution vector
ydot	Output vector containing the value of the derivative of the surface coverages.
p	Unused parameter pass-through parameter vector

Reimplemented from FuncEval.

Definition at line 159 of file ImplicitSurfChem.cpp.

◆ getState()

void getState ( double * y )

overridevirtual

Get the current state of the solution vector.

Parameters

y	Value of the solution vector to be used. On output, this contains the initial value of the solution.

Reimplemented from FuncEval.

Definition at line 88 of file ImplicitSurfChem.cpp.

◆ getConcSpecies()

void getConcSpecies ( double *const vecConcSpecies ) const

Get the specifications for the problem from the values in the ThermoPhase objects for all phases.

concentrations of all species in all phases, m_concSpecies
Temperature and pressure

Parameters

vecConcSpecies Vector of concentrations. The phase concentration vectors are contiguous within the object, in the same order as the unknown vector.

Definition at line 252 of file ImplicitSurfChem.cpp.

◆ setConcSpecies()

void setConcSpecies ( const double *const vecConcSpecies )

Sets the concentrations within phases that are unknowns in the surface problem.

Fills the local concentration vector for all of the species in all of the phases that are unknowns in the surface problem.

Parameters

vecConcSpecies Vector of concentrations. The phase concentration vectors are contiguous within the object, in the same order as the unknown vector.

Definition at line 268 of file ImplicitSurfChem.cpp.

◆ setCommonState_TP()

void setCommonState_TP	(	double	TKelvin,
		double	PresPa
	)

Sets the state variable in all thermodynamic phases (surface and surrounding bulk phases) to the input temperature and pressure.

Parameters

TKelvin	input temperature (kelvin)
PresPa	input pressure in pascal.

Definition at line 284 of file ImplicitSurfChem.cpp.

◆ getObjects()

vector< InterfaceKinetics * > & getObjects ( )

inline

Returns a reference to the vector of pointers to the InterfaceKinetics objects.

This should probably go away in the future, as it opens up the class.

Definition at line 211 of file ImplicitSurfChem.h.

◆ checkMatch()

int checkMatch	(	vector< ThermoPhase * >	m_vec,
		ThermoPhase *	thPtr
	)

Definition at line 76 of file ImplicitSurfChem.cpp.

◆ setIOFlag()

void setIOFlag ( int ioFlag )

inline

Definition at line 217 of file ImplicitSurfChem.h.

◆ updateState()

void updateState ( double * y )

protected

Set the mixture to a state consistent with solution vector y.

This function will set the surface site factions in the underlying SurfPhase objects to the current value of the solution vector.

Parameters

y	Current value of the solution vector. The length is equal to the sum of the number of surface sites in all the surface phases.

Definition at line 150 of file ImplicitSurfChem.cpp.

Member Data Documentation

◆ m_surf

vector<SurfPhase*> m_surf

protected

vector of pointers to surface phases.

Definition at line 234 of file ImplicitSurfChem.h.

◆ m_bulkPhases

vector<ThermoPhase*> m_bulkPhases

protected

Vector of pointers to bulk phases.

Definition at line 237 of file ImplicitSurfChem.h.

◆ m_vecKinPtrs

vector<InterfaceKinetics*> m_vecKinPtrs

protected

vector of pointers to InterfaceKinetics objects

Definition at line 240 of file ImplicitSurfChem.h.

◆ m_nsp

vector<size_t> m_nsp

protected

Vector of number of species in each Surface Phase.

Definition at line 243 of file ImplicitSurfChem.h.

◆ m_specStartIndex

vector<size_t> m_specStartIndex

protected

Definition at line 245 of file ImplicitSurfChem.h.

◆ m_nv

size_t m_nv = 0

protected

Total number of surface species in all surface phases.

This is the total number of unknowns in m_mode 0 problem

Definition at line 251 of file ImplicitSurfChem.h.

◆ m_numTotalBulkSpecies

size_t m_numTotalBulkSpecies = 0

protected

Definition at line 253 of file ImplicitSurfChem.h.

◆ m_numTotalSpecies

size_t m_numTotalSpecies = 0

protected

Definition at line 254 of file ImplicitSurfChem.h.

◆ pLocVec

vector<vector<int> > pLocVec

protected

Definition at line 256 of file ImplicitSurfChem.h.

◆ m_integ

unique_ptr<Integrator> m_integ

protected

Pointer to the CVODE integrator.

Definition at line 258 of file ImplicitSurfChem.h.

◆ m_atol

double m_atol

protected

Definition at line 259 of file ImplicitSurfChem.h.

◆ m_rtol

double m_rtol

protected

Definition at line 259 of file ImplicitSurfChem.h.

◆ m_maxstep

double m_maxstep

protected

max step size

Definition at line 260 of file ImplicitSurfChem.h.

◆ m_nmax

size_t m_nmax

protected

maximum number of steps allowed

Definition at line 261 of file ImplicitSurfChem.h.

◆ m_maxErrTestFails

size_t m_maxErrTestFails

protected

maximum number of error test failures allowed

Definition at line 262 of file ImplicitSurfChem.h.

◆ m_work

vector<double> m_work

protected

Definition at line 263 of file ImplicitSurfChem.h.

◆ m_concSpecies

vector<double> m_concSpecies

protected

Temporary vector - length num species in the Kinetics object.

This is the sum of the number of species in each phase included in the kinetics object.

Definition at line 270 of file ImplicitSurfChem.h.

◆ m_concSpeciesSave

vector<double> m_concSpeciesSave

protected

Definition at line 271 of file ImplicitSurfChem.h.

◆ m_mediumSpeciesStart

int m_mediumSpeciesStart = -1

protected

Index into the species vector of the kinetics manager, pointing to the first species from the surrounding medium.

Definition at line 277 of file ImplicitSurfChem.h.

◆ m_bulkSpeciesStart

int m_bulkSpeciesStart = -1

protected

Index into the species vector of the kinetics manager, pointing to the first species from the condensed phase of the particles.

Definition at line 282 of file ImplicitSurfChem.h.

◆ m_surfSpeciesStart

int m_surfSpeciesStart = -1

protected

Index into the species vector of the kinetics manager, pointing to the first species from the surface of the particles.

Definition at line 287 of file ImplicitSurfChem.h.

◆ m_surfSolver

unique_ptr<solveSP> m_surfSolver

protected

Pointer to the helper method, Placid, which solves the surface problem.

Definition at line 291 of file ImplicitSurfChem.h.

◆ m_commonTempPressForPhases

bool m_commonTempPressForPhases = true

protected

If true, a common temperature and pressure for all surface and bulk phases associated with the surface problem is imposed.

Definition at line 295 of file ImplicitSurfChem.h.

◆ m_ioFlag

int m_ioFlag = 0

private

Controls the amount of printing from this routine and underlying routines.

Definition at line 300 of file ImplicitSurfChem.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ ImplicitSurfChem()

Member Function Documentation

◆ initialize()

◆ setMaxStepSize()

◆ setTolerances()

◆ setMaxSteps()

◆ setMaxErrTestFails()

◆ integrate()

◆ integrate0()

◆ solvePseudoSteadyStateProblem()

◆ neq()

◆ eval()

◆ getState()

◆ getConcSpecies()

◆ setConcSpecies()

◆ setCommonState_TP()

◆ getObjects()

◆ checkMatch()

◆ setIOFlag()

◆ updateState()

Member Data Documentation

◆ m_surf

◆ m_bulkPhases

◆ m_vecKinPtrs

◆ m_nsp

◆ m_specStartIndex

◆ m_nv

◆ m_numTotalBulkSpecies

◆ m_numTotalSpecies

◆ pLocVec

◆ m_integ

◆ m_atol

◆ m_rtol

◆ m_maxstep

◆ m_nmax

◆ m_maxErrTestFails

◆ m_work

◆ m_concSpecies

◆ m_concSpeciesSave

◆ m_mediumSpeciesStart

◆ m_bulkSpeciesStart

◆ m_surfSpeciesStart

◆ m_surfSolver

◆ m_commonTempPressForPhases

◆ m_ioFlag