Cantera  3.0.0
Loading...
Searching...
No Matches
MultiPhaseEquil Class Reference

Multiphase chemical equilibrium solver. More...

#include <MultiPhaseEquil.h>

Detailed Description

Multiphase chemical equilibrium solver.

Class MultiPhaseEquil is designed to be used to set a mixture containing one or more phases to a state of chemical equilibrium. It implements the VCS algorithm, described in Smith and Missen [40].

This class only handles chemical equilibrium at a specified temperature and pressure. To compute equilibrium holding other properties fixed, it is necessary to iterate on T and P in an "outer" loop, until the specified properties have the desired values. This is done, for example, in method equilibrate of class MultiPhase.

This class is primarily meant to be used internally by the equilibrate method of class MultiPhase, although there is no reason it cannot be used directly in application programs if desired.

Definition at line 32 of file MultiPhaseEquil.h.

Public Member Functions

 MultiPhaseEquil (MultiPhase *mix, bool start=true, int loglevel=0)
 Construct a multiphase equilibrium manager for a multiphase mixture.
 
size_t constituent (size_t m)
 
void getStoichVector (size_t rxn, vector< double > &nu)
 
int iterations ()
 
double equilibrate (int XY, double err=1.0e-9, int maxsteps=1000, int loglevel=-99)
 
double error ()
 
string reactionString (size_t j)
 
void setInitialMixMoles (int loglevel=0)
 
size_t componentIndex (size_t n)
 
void reportCSV (const string &reportFile)
 
double phaseMoles (size_t iph) const
 

Protected Member Functions

void getComponents (const vector< size_t > &order)
 This method finds a set of component species and a complete set of formation reactions for the non-components in terms of the components.
 
int setInitialMoles (int loglevel=0)
 Estimate the initial mole numbers.
 
void computeN ()
 
double stepComposition (int loglevel=0)
 Take one step in composition, given the gradient of G at the starting point, and a vector of reaction steps dxi.
 
void unsort (vector< double > &x)
 Re-arrange a vector of species properties in sorted form (components first) into unsorted, sequential form.
 
void step (double omega, vector< double > &deltaN, int loglevel=0)
 
double computeReactionSteps (vector< double > &dxi)
 Compute the change in extent of reaction for each reaction.
 
void updateMixMoles ()
 
void finish ()
 Clean up the composition.
 
double moles (size_t ns) const
 
double & moles (size_t ns)
 
int solutionSpecies (size_t n) const
 
bool isStoichPhase (size_t n) const
 
double mu (size_t n) const
 
string speciesName (size_t n) const
 
size_t nFree () const
 Number of degrees of freedom.
 

Protected Attributes

size_t m_nel_mix
 
size_t m_nsp_mix
 
size_t m_nel = 0
 
size_t m_nsp = 0
 
size_t m_eloc = 1000
 
int m_iter
 
MultiPhasem_mix
 
double m_press
 
double m_temp
 
vector< size_t > m_order
 
DenseMatrix m_N
 
DenseMatrix m_A
 
vector< double > m_work
 
vector< double > m_work2
 
vector< double > m_work3
 
vector< double > m_moles
 
vector< double > m_lastmoles
 
vector< double > m_dxi
 
vector< double > m_deltaG_RT
 
vector< double > m_mu
 
vector< bool > m_majorsp
 
vector< size_t > m_sortindex
 
vector< int > m_lastsort
 
vector< int > m_dsoln
 
vector< int > m_incl_element
 
vector< int > m_incl_species
 
vector< size_t > m_species
 
vector< size_t > m_element
 
vector< bool > m_solnrxn
 
bool m_force = true
 

Constructor & Destructor Documentation

◆ MultiPhaseEquil()

MultiPhaseEquil ( MultiPhase mix,
bool  start = true,
int  loglevel = 0 
)

Construct a multiphase equilibrium manager for a multiphase mixture.

Parameters
mixPointer to a multiphase mixture object.
startIf true, the initial composition will be determined by a linear Gibbs minimization, otherwise the initial mixture composition will be used.
loglevelDesired level of debug printing. loglevel = 0 suppresses printing. Higher values request more verbose logging output.

Definition at line 18 of file MultiPhaseEquil.cpp.

◆ ~MultiPhaseEquil()

virtual ~MultiPhaseEquil ( )
inlinevirtual

Definition at line 44 of file MultiPhaseEquil.h.

Member Function Documentation

◆ constituent()

size_t constituent ( size_t  m)
inline

Definition at line 46 of file MultiPhaseEquil.h.

◆ getStoichVector()

void getStoichVector ( size_t  rxn,
vector< double > &  nu 
)
inline

Definition at line 54 of file MultiPhaseEquil.h.

◆ iterations()

int iterations ( )
inline

Definition at line 64 of file MultiPhaseEquil.h.

◆ equilibrate()

double equilibrate ( int  XY,
double  err = 1.0e-9,
int  maxsteps = 1000,
int  loglevel = -99 
)

Definition at line 155 of file MultiPhaseEquil.cpp.

◆ error()

double error ( )

Definition at line 626 of file MultiPhaseEquil.cpp.

◆ reactionString()

string reactionString ( size_t  j)
inline

Definition at line 72 of file MultiPhaseEquil.h.

◆ setInitialMixMoles()

void setInitialMixMoles ( int  loglevel = 0)
inline

Definition at line 75 of file MultiPhaseEquil.h.

◆ componentIndex()

size_t componentIndex ( size_t  n)
inline

Definition at line 80 of file MultiPhaseEquil.h.

◆ reportCSV()

void reportCSV ( const string &  reportFile)

Definition at line 658 of file MultiPhaseEquil.cpp.

◆ phaseMoles()

double phaseMoles ( size_t  iph) const

Definition at line 653 of file MultiPhaseEquil.cpp.

◆ getComponents()

void getComponents ( const vector< size_t > &  order)
protected

This method finds a set of component species and a complete set of formation reactions for the non-components in terms of the components.

In most cases, many different component sets are possible, and therefore neither the components returned by this method nor the formation reactions are unique. The algorithm used here is described in Smith and Missen [40].

The component species are taken to be the first M species in array 'species' that have linearly-independent compositions.

Parameters
orderOn entry, vector order should contain species index numbers in the order of decreasing desirability as a component. For example, if it is desired to choose the components from among the major species, this array might list species index numbers in decreasing order of mole fraction. If array 'species' does not have length = nSpecies(), then the species will be considered as candidates to be components in declaration order, beginning with the first phase added.

Definition at line 249 of file MultiPhaseEquil.cpp.

◆ setInitialMoles()

int setInitialMoles ( int  loglevel = 0)
protected

Estimate the initial mole numbers.

This is done by running each reaction as far forward or backward as possible, subject to the constraint that all mole numbers remain non-negative. Reactions for which \( \Delta \mu^0 \) are positive are run in reverse, and ones for which it is negative are run in the forward direction. The end result is equivalent to solving the linear programming problem of minimizing the linear Gibbs function subject to the element and non- negativity constraints.

Definition at line 192 of file MultiPhaseEquil.cpp.

◆ computeN()

void computeN ( )
protected

Definition at line 591 of file MultiPhaseEquil.cpp.

◆ stepComposition()

double stepComposition ( int  loglevel = 0)
protected

Take one step in composition, given the gradient of G at the starting point, and a vector of reaction steps dxi.

Definition at line 425 of file MultiPhaseEquil.cpp.

◆ unsort()

void unsort ( vector< double > &  x)
protected

Re-arrange a vector of species properties in sorted form (components first) into unsorted, sequential form.

Definition at line 392 of file MultiPhaseEquil.cpp.

◆ step()

void step ( double  omega,
vector< double > &  deltaN,
int  loglevel = 0 
)
protected

Definition at line 400 of file MultiPhaseEquil.cpp.

◆ computeReactionSteps()

double computeReactionSteps ( vector< double > &  dxi)
protected

Compute the change in extent of reaction for each reaction.

Definition at line 508 of file MultiPhaseEquil.cpp.

◆ updateMixMoles()

void updateMixMoles ( )
protected

Definition at line 174 of file MultiPhaseEquil.cpp.

◆ finish()

void finish ( )
protected

Clean up the composition.

The solution algorithm can leave some species in stoichiometric condensed phases with very small negative mole numbers. This method simply sets these to zero.

Definition at line 183 of file MultiPhaseEquil.cpp.

◆ moles() [1/2]

double moles ( size_t  ns) const
inlineprotected

Definition at line 142 of file MultiPhaseEquil.h.

◆ moles() [2/2]

double & moles ( size_t  ns)
inlineprotected

Definition at line 145 of file MultiPhaseEquil.h.

◆ solutionSpecies()

int solutionSpecies ( size_t  n) const
inlineprotected

Definition at line 148 of file MultiPhaseEquil.h.

◆ isStoichPhase()

bool isStoichPhase ( size_t  n) const
inlineprotected

Definition at line 151 of file MultiPhaseEquil.h.

◆ mu()

double mu ( size_t  n) const
inlineprotected

Definition at line 154 of file MultiPhaseEquil.h.

◆ speciesName()

string speciesName ( size_t  n) const
inlineprotected

Definition at line 157 of file MultiPhaseEquil.h.

◆ nFree()

size_t nFree ( ) const
inlineprotected

Number of degrees of freedom.

Definition at line 163 of file MultiPhaseEquil.h.

Member Data Documentation

◆ m_nel_mix

size_t m_nel_mix
protected

Definition at line 167 of file MultiPhaseEquil.h.

◆ m_nsp_mix

size_t m_nsp_mix
protected

Definition at line 167 of file MultiPhaseEquil.h.

◆ m_nel

size_t m_nel = 0
protected

Definition at line 168 of file MultiPhaseEquil.h.

◆ m_nsp

size_t m_nsp = 0
protected

Definition at line 169 of file MultiPhaseEquil.h.

◆ m_eloc

size_t m_eloc = 1000
protected

Definition at line 170 of file MultiPhaseEquil.h.

◆ m_iter

int m_iter
protected

Definition at line 171 of file MultiPhaseEquil.h.

◆ m_mix

MultiPhase* m_mix
protected

Definition at line 172 of file MultiPhaseEquil.h.

◆ m_press

double m_press
protected

Definition at line 173 of file MultiPhaseEquil.h.

◆ m_temp

double m_temp
protected

Definition at line 173 of file MultiPhaseEquil.h.

◆ m_order

vector<size_t> m_order
protected

Definition at line 174 of file MultiPhaseEquil.h.

◆ m_N

DenseMatrix m_N
protected

Definition at line 175 of file MultiPhaseEquil.h.

◆ m_A

DenseMatrix m_A
protected

Definition at line 175 of file MultiPhaseEquil.h.

◆ m_work

vector<double> m_work
protected

Definition at line 176 of file MultiPhaseEquil.h.

◆ m_work2

vector<double> m_work2
protected

Definition at line 176 of file MultiPhaseEquil.h.

◆ m_work3

vector<double> m_work3
protected

Definition at line 176 of file MultiPhaseEquil.h.

◆ m_moles

vector<double> m_moles
protected

Definition at line 177 of file MultiPhaseEquil.h.

◆ m_lastmoles

vector<double> m_lastmoles
protected

Definition at line 177 of file MultiPhaseEquil.h.

◆ m_dxi

vector<double> m_dxi
protected

Definition at line 177 of file MultiPhaseEquil.h.

◆ m_deltaG_RT

vector<double> m_deltaG_RT
protected

Definition at line 178 of file MultiPhaseEquil.h.

◆ m_mu

vector<double> m_mu
protected

Definition at line 178 of file MultiPhaseEquil.h.

◆ m_majorsp

vector<bool> m_majorsp
protected

Definition at line 179 of file MultiPhaseEquil.h.

◆ m_sortindex

vector<size_t> m_sortindex
protected

Definition at line 180 of file MultiPhaseEquil.h.

◆ m_lastsort

vector<int> m_lastsort
protected

Definition at line 181 of file MultiPhaseEquil.h.

◆ m_dsoln

vector<int> m_dsoln
protected

Definition at line 182 of file MultiPhaseEquil.h.

◆ m_incl_element

vector<int> m_incl_element
protected

Definition at line 183 of file MultiPhaseEquil.h.

◆ m_incl_species

vector<int> m_incl_species
protected

Definition at line 183 of file MultiPhaseEquil.h.

◆ m_species

vector<size_t> m_species
protected

Definition at line 187 of file MultiPhaseEquil.h.

◆ m_element

vector<size_t> m_element
protected

Definition at line 188 of file MultiPhaseEquil.h.

◆ m_solnrxn

vector<bool> m_solnrxn
protected

Definition at line 189 of file MultiPhaseEquil.h.

◆ m_force

bool m_force = true
protected

Definition at line 190 of file MultiPhaseEquil.h.


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