Cantera's Interface to the Multiphase chemical equilibrium solver. More...

#include <vcs_MultiPhaseEquil.h>

Collaboration diagram for vcs_MultiPhaseEquil:

Public Member Functions
	vcs_MultiPhaseEquil (MultiPhase *mix, int printLvl)
	Constructor for the multiphase equilibrium solver. More...

int	iterations () const
	return the number of iterations More...

int	equilibrate (int XY, int estimateEquil=0, int printLvl=0, doublereal err=1.0e-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
	Equilibrate the solution using the current element abundances stored in the MultiPhase object. More...

int	equilibrate_TP (int estimateEquil=0, int printLvl=0, doublereal err=1.0e-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
	Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant T and P. More...

int	equilibrate_HP (doublereal Htarget, int XY, double Tlow, double Thigh, int estimateEquil=0, int printLvl=0, doublereal err=1.0E-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
	Equilibrate the solution using the current element abundances stored in the MultiPhase object using either constant H and P or constant U and P. More...

int	equilibrate_SP (doublereal Starget, double Tlow, double Thigh, int estimateEquil=0, int printLvl=0, doublereal err=1.0E-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
	Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant S and P. More...

int	equilibrate_TV (int XY, doublereal xtarget, int estimateEquil=0, int printLvl=0, doublereal err=1.0E-6, int maxsteps=VCS_MAXSTEPS, int logLevel=-99)
	Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant V and constant T, H, U or S. More...

void	reportCSV (const std::string &reportFile)
	Report the equilibrium answer in a comma separated table format. More...

Protected Attributes
vector_int	m_order
	Vector that takes into account of the current sorting of the species. More...

MultiPhase *	m_mix
	Pointer to the MultiPhase mixture that will be equilibrated. More...

int	m_printLvl
	Print level from the VCSnonlinear package. More...

DenseMatrix	m_N
	Stoichiometric matrix. More...

int	m_iter
	Iteration Count. More...

vector_int	m_species
	Vector of indices for species that are included in the calculation. More...

VCS_SOLVE	m_vsolve
	The object that contains the problem statement and does all of the equilibration work. More...

Detailed Description

Cantera's Interface to the Multiphase chemical equilibrium solver.

Class vcs_MultiPhaseEquil is designed to be used to set a mixture containing one or more phases to a state of chemical equilibrium.

Note, as currently constructed, the underlying ThermoPhase objects are shared between the MultiPhase object and this object. Therefore, mix is not a const argument, and the return parameters are contained in underlying ThermoPhase objects.

Definition at line 30 of file vcs_MultiPhaseEquil.h.

Constructor & Destructor Documentation

◆ vcs_MultiPhaseEquil()

vcs_MultiPhaseEquil	(	MultiPhase *	mix,
		int	printLvl
	)

Constructor for the multiphase equilibrium solver.

This constructor will initialize the object with a MultiPhase object, setting up the internal equilibration problem. Note, as currently constructed, the underlying ThermoPhase objects are shared between the MultiPhase object and this object. Therefore, mix is not a const argument, and the return parameters are contained in underlying ThermoPhase objects.

Parameters

mix	Object containing the MultiPhase object
printLvl	Determines the amount of printing to stdout that occurs for each call: 0: No printing 1: Only printing to the .csv file 2: print the soln only 3: Print the setup and then the soln only 4: Print a table for each iteration 5: Print more than a table for each iteration

Definition at line 24 of file vcs_MultiPhaseEquil.cpp.

Member Function Documentation

◆ iterations()

int iterations ( ) const

inline

return the number of iterations

Definition at line 57 of file vcs_MultiPhaseEquil.h.

References vcs_MultiPhaseEquil::m_iter.

◆ equilibrate()

int equilibrate	(	int	XY,
		int	estimateEquil = `0`,
		int	printLvl = `0`,
		doublereal	err = `1.0e-6`,
		int	maxsteps = `VCS_MAXSTEPS`,
		int	loglevel = `-99`
	)

Equilibrate the solution using the current element abundances stored in the MultiPhase object.

Use the vcs algorithm to equilibrate the current multiphase mixture.

Parameters

XY	Integer representing what two thermo quantities are held constant during the equilibration
estimateEquil	integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated.
printLvl	Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing).
err	Internal error level
maxsteps	max steps allowed.
loglevel	Determines the amount of printing to the output file.

Definition at line 370 of file vcs_MultiPhaseEquil.cpp.

References MultiPhase::enthalpy(), MultiPhase::entropy(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::equilibrate_TV(), MultiPhase::IntEnergy(), vcs_MultiPhaseEquil::m_mix, MultiPhase::maxTemp(), MultiPhase::minTemp(), and MultiPhase::temperature().

Referenced by MultiPhase::equilibrate().

◆ equilibrate_TP()

int equilibrate_TP	(	int	estimateEquil = `0`,
		int	printLvl = `0`,
		doublereal	err = `1.0e-6`,
		int	maxsteps = `VCS_MAXSTEPS`,
		int	loglevel = `-99`
	)

Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant T and P.

Use the vcs algorithm to equilibrate the current multiphase mixture.

Parameters

estimateEquil	integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated.
printLvl	Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing).
err	Internal error level
maxsteps	max steps allowed.
loglevel	Determines the amount of printing to the output file.

Definition at line 415 of file vcs_MultiPhaseEquil.cpp.

References MultiPhase::getChemPotentials(), VCS_SOLVE::m_doEstimateEquil, vcs_MultiPhaseEquil::m_mix, VCS_SOLVE::m_phaseID, VCS_SOLVE::m_pressurePA, vcs_MultiPhaseEquil::m_printLvl, VCS_SOLVE::m_printLvl, VCS_SOLVE::m_speciesUnknownType, VCS_SOLVE::m_temperature, VCS_SOLVE::m_timing_print_lvl, VCS_SOLVE::m_VolPhaseList, vcs_MultiPhaseEquil::m_vsolve, MultiPhase::moleFraction(), MultiPhase::nSpecies(), vcs_VolPhase::nSpecies(), plogf, MultiPhase::pressure(), clockWC::secondsWC(), MultiPhase::speciesMoles(), MultiPhase::speciesName(), MultiPhase::temperature(), VCS_SOLVE::vcs(), and VCS_SPECIES_TYPE_INTERFACIALVOLTAGE.

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), and vcs_MultiPhaseEquil::equilibrate_TV().

◆ equilibrate_HP()

int equilibrate_HP	(	doublereal	Htarget,
		int	XY,
		double	Tlow,
		double	Thigh,
		int	estimateEquil = `0`,
		int	printLvl = `0`,
		doublereal	err = `1.0E-6`,
		int	maxsteps = `VCS_MAXSTEPS`,
		int	loglevel = `-99`
	)

Equilibrate the solution using the current element abundances stored in the MultiPhase object using either constant H and P or constant U and P.

Use the vcs algorithm to equilibrate the current multiphase mixture. The pressure of the calculation is taken from the current pressure stored with the MultiPhase object.

Parameters

Htarget	Value of the total mixture enthalpy or total internal energy that will be kept constant. Note, this is and must be an extensive quantity. units = Joules
XY	Integer flag indicating what is held constant. Must be either HP or UP.
Tlow	Lower limit of the temperature. It's an error condition if the temperature falls below Tlow.
Thigh	Upper limit of the temperature. It's an error condition if the temperature goes higher than Thigh.
estimateEquil	integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated.
printLvl	Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). See main constructor call for meaning of the levels.
err	Internal error level
maxsteps	max steps allowed.
loglevel	Determines the amount of printing to the output file.

Definition at line 128 of file vcs_MultiPhaseEquil.cpp.

References Cantera::clip(), MultiPhase::enthalpy(), vcs_MultiPhaseEquil::equilibrate_TP(), MultiPhase::IntEnergy(), vcs_MultiPhaseEquil::m_mix, MultiPhase::maxTemp(), MultiPhase::minTemp(), MultiPhase::phaseMoles(), plogf, MultiPhase::setTemperature(), MultiPhase::temperature(), and Cantera::Undef.

Referenced by vcs_MultiPhaseEquil::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_TV().

◆ equilibrate_SP()

int equilibrate_SP	(	doublereal	Starget,
		double	Tlow,
		double	Thigh,
		int	estimateEquil = `0`,
		int	printLvl = `0`,
		doublereal	err = `1.0E-6`,
		int	maxsteps = `VCS_MAXSTEPS`,
		int	loglevel = `-99`
	)

Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant S and P.

Use the vcs algorithm to equilibrate the current multiphase mixture. The pressure of the calculation is taken from the current pressure stored with the MultiPhase object.

Parameters

Starget	Value of the total mixture entropy that will be kept constant. Note, this is and must be an extensive quantity. units = Joules/K
Tlow	Lower limit of the temperature. It's an error condition if the temperature falls below Tlow.
Thigh	Upper limit of the temperature. It's an error condition if the temperature goes higher than Thigh.
estimateEquil	integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. If -1, the initial mole fraction vector is thrown out, and an estimate is formulated.
printLvl	Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). See main constructor call for meaning of the levels.
err	Internal error level
maxsteps	max steps allowed.
loglevel	Determines the amount of printing to the output file.

Definition at line 244 of file vcs_MultiPhaseEquil.cpp.

References MultiPhase::entropy(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::m_mix, MultiPhase::maxTemp(), MultiPhase::minTemp(), MultiPhase::phaseMoles(), plogf, MultiPhase::setTemperature(), MultiPhase::temperature(), and Cantera::Undef.

Referenced by vcs_MultiPhaseEquil::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_TV().

◆ equilibrate_TV()

int equilibrate_TV	(	int	XY,
		doublereal	xtarget,
		int	estimateEquil = `0`,
		int	printLvl = `0`,
		doublereal	err = `1.0E-6`,
		int	maxsteps = `VCS_MAXSTEPS`,
		int	logLevel = `-99`
	)

Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant V and constant T, H, U or S.

Use the vcs algorithm to equilibrate the current multiphase mixture. The pressure of the calculation is taken from the current pressure stored with the MultiPhase object.

Parameters

XY	Integer flag indicating what is held constant. Must be either TV, HV, UV, or SV.
xtarget	Value of the total thermodynamic parameter to be held constant in addition to V. Note, except for T, this must be an extensive quantity. units = Joules/K or Joules
estimateEquil	integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated.
printLvl	Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). See main constructor call for meaning of the levels.
err	Internal error level
maxsteps	max steps allowed.
logLevel	Determines the amount of printing to the output file.

Definition at line 31 of file vcs_MultiPhaseEquil.cpp.

References vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::m_mix, MultiPhase::maxTemp(), MultiPhase::minTemp(), MultiPhase::pressure(), MultiPhase::setPressure(), MultiPhase::setTemperature(), and MultiPhase::volume().

Referenced by vcs_MultiPhaseEquil::equilibrate().

◆ reportCSV()

void reportCSV ( const std::string & reportFile )

Report the equilibrium answer in a comma separated table format.

This routine is used for in the test suite.

Parameters

reportFile Base name of the file to get the report. File name is incremented by 1 for each report.

Definition at line 493 of file vcs_MultiPhaseEquil.cpp.

References ThermoPhase::activityConvention(), VCS_COUNTERS::Basis_Opts, ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), MolalityVPSSTP::getMolalities(), ThermoPhase::getPartialMolarVolumes(), ThermoPhase::getStandardChemPotentials(), VCS_COUNTERS::Its, vcs_MultiPhaseEquil::m_mix, VCS_SOLVE::m_numPhases, VCS_SOLVE::m_VCount, VCS_SOLVE::m_VolPhaseList, vcs_MultiPhaseEquil::m_vsolve, Phase::moleFraction(), Phase::name(), Phase::nSpecies(), MultiPhase::phase(), MultiPhase::pressure(), Phase::speciesName(), MultiPhase::temperature(), and vcs_VolPhase::totalMoles().

Member Data Documentation

◆ m_order

vector_int m_order

protected

Vector that takes into account of the current sorting of the species.

The index of m_order is the original k value of the species in the multiphase. The value of m_order, k_sorted, is the current value of the species index.

m_order[korig] = k_sorted

Definition at line 235 of file vcs_MultiPhaseEquil.h.

◆ m_mix

MultiPhase* m_mix

protected

Pointer to the MultiPhase mixture that will be equilibrated.

Equilibrium solutions will be returned via this variable.

Definition at line 241 of file vcs_MultiPhaseEquil.h.

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::equilibrate_TV(), and vcs_MultiPhaseEquil::reportCSV().

◆ m_printLvl

int m_printLvl

protected

Print level from the VCSnonlinear package.

(Note, you may have to compile with debug flags to get some printing).

0: No IO from the routine whatsoever
1: file IO from reportCSV() carried out. One line print statements from equilibrate_XY() functions
2: Problem statement information from vcs_Cantera_update_vprob(); Final state of the system from vcs_solve_TP()
3: Several more setup tables; Problem initialization routine
4: One table for each iteration within vcs_solve_Tp()
5: Multiple tables for each iteration within vcs_solve_TP()

Definition at line 256 of file vcs_MultiPhaseEquil.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP().

◆ m_N

DenseMatrix m_N

protected

Stoichiometric matrix.

Definition at line 259 of file vcs_MultiPhaseEquil.h.

◆ m_iter

int m_iter

protected

Iteration Count.

Definition at line 262 of file vcs_MultiPhaseEquil.h.

Referenced by vcs_MultiPhaseEquil::iterations().

◆ m_species

vector_int m_species

protected

Vector of indices for species that are included in the calculation.

This is used to exclude pure-phase species with invalid thermo data

Definition at line 266 of file vcs_MultiPhaseEquil.h.

◆ m_vsolve

VCS_SOLVE m_vsolve

protected

The object that contains the problem statement and does all of the equilibration work.

The problem statement may contain some subtleties. For example, the element constraints may be different than just an element conservation contraint equations. There may be kinetically frozen degrees of freedom. There may be multiple electrolyte phases with zero charge constraints. All of these make the problem statement different than the simple element conservation statement.

VCS_SOLVE will have different ordering for species and element constraints than this object.

Definition at line 280 of file vcs_MultiPhaseEquil.h.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP(), and vcs_MultiPhaseEquil::reportCSV().

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

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ vcs_MultiPhaseEquil()

Member Function Documentation

◆ iterations()

◆ equilibrate()

◆ equilibrate_TP()

◆ equilibrate_HP()

◆ equilibrate_SP()

◆ equilibrate_TV()

◆ reportCSV()

Member Data Documentation

◆ m_order

◆ m_mix

◆ m_printLvl

◆ m_N

◆ m_iter

◆ m_species

◆ m_vsolve