Cantera  3.1.0a1
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. More...
 
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. More...
 
int setInitialMoles (int loglevel=0)
 Estimate the initial mole numbers. More...
 
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. More...
 
void unsort (vector< double > &x)
 Re-arrange a vector of species properties in sorted form (components first) into unsorted, sequential form. More...
 
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. More...
 
void updateMixMoles ()
 
void finish ()
 Clean up the composition. More...
 
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. More...
 

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.

Member Function Documentation

◆ 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.

◆ 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.

◆ 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.

◆ 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.

◆ nFree()

size_t nFree ( ) const
inlineprotected

Number of degrees of freedom.

Definition at line 163 of file MultiPhaseEquil.h.


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