Cantera  2.4.0
Public Member Functions | Protected Attributes | List of all members
vcs_MultiPhaseEquil Class Reference

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

#include <vcs_MultiPhaseEquil.h>

Collaboration diagram for vcs_MultiPhaseEquil:
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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...
 
MultiPhasem_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
mixObject containing the MultiPhase object
printLvlDetermines 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
XYInteger representing what two thermo quantities are held constant during the equilibration
estimateEquilinteger 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.
printLvlDetermines 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).
errInternal error level
maxstepsmax steps allowed.
loglevelDetermines 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
estimateEquilinteger 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.
printLvlDetermines 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).
errInternal error level
maxstepsmax steps allowed.
loglevelDetermines 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
HtargetValue 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
XYInteger flag indicating what is held constant. Must be either HP or UP.
TlowLower limit of the temperature. It's an error condition if the temperature falls below Tlow.
ThighUpper limit of the temperature. It's an error condition if the temperature goes higher than Thigh.
estimateEquilinteger 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.
printLvlDetermines 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.
errInternal error level
maxstepsmax steps allowed.
loglevelDetermines 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::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
StargetValue of the total mixture entropy that will be kept constant. Note, this is and must be an extensive quantity. units = Joules/K
TlowLower limit of the temperature. It's an error condition if the temperature falls below Tlow.
ThighUpper limit of the temperature. It's an error condition if the temperature goes higher than Thigh.
estimateEquilinteger 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.
printLvlDetermines 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.
errInternal error level
maxstepsmax steps allowed.
loglevelDetermines 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::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
XYInteger flag indicating what is held constant. Must be either TV, HV, UV, or SV.
xtargetValue 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
estimateEquilinteger 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.
printLvlDetermines 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.
errInternal error level
maxstepsmax steps allowed.
logLevelDetermines 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)

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: