Cantera  2.3.0
Classes | Functions
Equilfunctions

Classes

class  MultiPhase
 A class for multiphase mixtures. More...
 
class  vcs_MultiPhaseEquil
 Cantera's Interface to the Multiphase chemical equilibrium solver. More...
 

Functions

void equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
 Equilibrate a MultiPhase object. More...
 
size_t BasisOptimize (int *usedZeroedSpecies, bool doFormRxn, MultiPhase *mphase, std::vector< size_t > &orderVectorSpecies, std::vector< size_t > &orderVectorElements, vector_fp &formRxnMatrix)
 Choose the optimum basis of species for the equilibrium calculations. More...
 
void ElemRearrange (size_t nComponents, const vector_fp &elementAbundances, MultiPhase *mphase, std::vector< size_t > &orderVectorSpecies, std::vector< size_t > &orderVectorElements)
 Handles the potential rearrangement of the constraint equations represented by the Formula Matrix. More...
 

Chemical Equilibrium

Chemical equilibrium.

void equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
 Equilibrate a ThermoPhase object. More...
 
virtual void setToEquilState (const doublereal *lambda_RT)
 This method is used by the ChemEquil equilibrium solver. More...
 
void setElementPotentials (const vector_fp &lambda)
 Stores the element potentials in the ThermoPhase object. More...
 
bool getElementPotentials (doublereal *lambda) const
 Returns the element potentials stored in the ThermoPhase object. More...
 
virtual bool compatibleWithMultiPhase () const
 Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
 

Detailed Description

Function Documentation

◆ equilibrate() [1/2]

void equilibrate ( const std::string &  XY,
const std::string &  solver = "auto",
double  rtol = 1e-9,
int  max_steps = 50000,
int  max_iter = 100,
int  estimate_equil = 0,
int  log_level = 0 
)

Equilibrate a MultiPhase object.

Set this mixture to chemical equilibrium by calling one of Cantera's equilibrium solvers. The XY parameter indicates what two thermodynamic quantities are to be held constant during the equilibration process.

Parameters
XYString representation of what two properties are being held constant
solverName of the solver to be used to equilibrate the phase. If solver = 'vcs', the vcs_MultiPhaseEquil solver will be used. If solver = 'gibbs', the MultiPhaseEquil solver will be used. If solver = 'auto', the 'vcs' solver will be tried first, followed by the 'gibbs' solver if the first one fails.
rtolRelative tolerance
max_stepsMaximum number of steps to take to find the solution
max_iterThe maximum number of outer temperature or pressure iterations to take when T and/or P is not held fixed.
estimate_equilinteger 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.
log_levelloglevel Controls amount of diagnostic output. log_level=0 suppresses diagnostics, and increasingly-verbose messages are written as loglevel increases.

Definition at line 643 of file MultiPhase.cpp.

References Cantera::_equilflag(), Cantera::debuglog(), vcs_MultiPhaseEquil::equilibrate(), MultiPhase::equilibrate_MultiPhaseEquil(), MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_press, MultiPhase::m_temp, and MultiPhase::updatePhases().

◆ BasisOptimize()

size_t BasisOptimize ( int *  usedZeroedSpecies,
bool  doFormRxn,
MultiPhase mphase,
std::vector< size_t > &  orderVectorSpecies,
std::vector< size_t > &  orderVectorElements,
vector_fp formRxnMatrix 
)

Choose the optimum basis of species for the equilibrium calculations.

This is done by choosing the species with the largest mole fraction not currently a linear combination of the previous components. Then, calculate the stoichiometric coefficient matrix for that basis.

Calculates the identity of the component species in the mechanism. Rearranges the solution data to put the component data at the front of the species list.

Then, calculates SC(J,I) the formation reactions for all noncomponent species in the mechanism.

Parameters
[in]mphasePointer to the multiphase object. Contains the species mole fractions, which are used to pick the current optimal species component basis.
[in]orderVectorElementsOrder vector for the elements. The element rows in the formula matrix are rearranged according to this vector.
[in]orderVectorSpeciesOrder vector for the species. The species are rearranged according to this formula. The first nCompoments of this vector contain the calculated species components on exit.
[in]doFormRxnIf true, the routine calculates the formation reaction matrix based on the calculated component species. If false, this step is skipped.
[out]usedZeroedSpecies= If true, then a species with a zero concentration was used as a component. The problem may be converged.
[out]formRxnMatrix
Returns
The number of components.

Definition at line 18 of file BasisOptimize.cpp.

References Cantera::BasisOptimize_print_lvl, MultiPhase::nElements(), MultiPhase::nSpecies(), and Cantera::writelog().

◆ ElemRearrange()

void ElemRearrange ( size_t  nComponents,
const vector_fp elementAbundances,
MultiPhase mphase,
std::vector< size_t > &  orderVectorSpecies,
std::vector< size_t > &  orderVectorElements 
)

Handles the potential rearrangement of the constraint equations represented by the Formula Matrix.

Rearrangement is only necessary when the number of components is less than the number of elements. For this case, some constraints can never be satisfied exactly, because the range space represented by the Formula Matrix of the components can't span the extra space. These constraints, which are out of the range space of the component Formula matrix entries, are migrated to the back of the Formula matrix.

A prototypical example is an extra element column in FormulaMatrix[], which is identically zero. For example, let's say that argon is has an element column in FormulaMatrix[], but no species in the mechanism actually contains argon. Then, nc < ne. Unless the entry for desired element abundance vector for Ar is zero, then this element abundance constraint can never be satisfied. The constraint vector is not in the range space of the formula matrix.

Also, without perturbation of FormulaMatrix[], BasisOptimize[] would produce a zero pivot because the matrix would be singular (unless the argon element column was already the last column of FormulaMatrix[].

This routine borrows heavily from BasisOptimize algorithm. It finds nc constraints which span the range space of the Component Formula matrix, and assigns them as the first nc components in the formula matrix. This guarantees that BasisOptimize has a nonsingular matrix to invert.

Parameters
[in]nComponentsNumber of components calculated previously.
[in]elementAbundancesCurrent value of the element abundances
[in]mphaseInput pointer to a MultiPhase object
[in]orderVectorSpeciesinput vector containing the ordering of the global species in mphase. This is used to extract the component basis of the mphase object.
[out]orderVectorElementsOutput vector containing the order of the elements that is necessary for calculation of the formula matrix.

Definition at line 292 of file BasisOptimize.cpp.

References Cantera::BasisOptimize_print_lvl, MultiPhase::nElements(), MultiPhase::nSpecies(), and Cantera::writelog().

◆ equilibrate() [2/2]

void equilibrate ( const std::string &  XY,
const std::string &  solver = "auto",
double  rtol = 1e-9,
int  max_steps = 50000,
int  max_iter = 100,
int  estimate_equil = 0,
int  log_level = 0 
)

Equilibrate a ThermoPhase object.

Set this phase to chemical equilibrium by calling one of several equilibrium solvers. The XY parameter indicates what two thermodynamic quantities are to be held constant during the equilibration process.

Parameters
XYString representation of what two properties are being held constant
solverName of the solver to be used to equilibrate the phase. If solver = 'element_potential', the ChemEquil element potential solver will be used. If solver = 'vcs', the VCS solver will be used. If solver = 'gibbs', the MultiPhaseEquil solver will be used. If solver = 'auto', the solvers will be tried in order if the initial solver(s) fail.
rtolRelative tolerance
max_stepsMaximum number of steps to take to find the solution
max_iterFor the 'gibbs' and 'vcs' solvers, this is the maximum number of outer temperature or pressure iterations to take when T and/or P is not held fixed.
estimate_equilinteger 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.
log_levelloglevel Controls amount of diagnostic output. log_level=0 suppresses diagnostics, and increasingly-verbose messages are written as loglevel increases.

Definition at line 793 of file ThermoPhase.cpp.

References Cantera::debuglog(), and Phase::saveState().

◆ setToEquilState()

virtual void setToEquilState ( const doublereal *  lambda_RT)
inlinevirtual

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters
lambda_RTInput vector of dimensionless element potentials The length is equal to nElements().

Reimplemented in IdealSolidSolnPhase, IdealGasPhase, RedlichKwongMFTP, and IdealSolnGasVPSS.

Definition at line 1288 of file ThermoPhase.h.

Referenced by ChemEquil::setToEquilState().

◆ setElementPotentials()

void setElementPotentials ( const vector_fp lambda)

Stores the element potentials in the ThermoPhase object.

Called by the ChemEquil equilibrium solver to transfer the element potentials to this object after every successful equilibration routine. The element potentials are stored in their dimensionless forms, calculated by dividing by RT.

Parameters
lambdaInput vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Definition at line 840 of file ThermoPhase.cpp.

References ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), ThermoPhase::RT(), and Cantera::scale().

Referenced by ChemEquil::equilibrate().

◆ getElementPotentials()

bool getElementPotentials ( doublereal *  lambda) const

Returns the element potentials stored in the ThermoPhase object.

Returns the stored element potentials. The element potentials are retrieved from their stored dimensionless forms by multiplying by RT.

Parameters
lambdaOutput vector containing the element potentials. Length = nElements. Units are Joules/kmol.
Returns
bool indicating whether there are any valid stored element potentials. The calling routine should check this bool. In the case that there aren't any, lambda is not touched.

Definition at line 853 of file ThermoPhase.cpp.

References ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, ThermoPhase::RT(), and Cantera::scale().

Referenced by ChemEquil::equilibrate().

◆ compatibleWithMultiPhase()

virtual bool compatibleWithMultiPhase ( ) const
inlinevirtual

Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.

Returns false for special phase types which already represent multi-phase mixtures, namely PureFluidPhase.

Reimplemented in WaterSSTP, and PureFluidPhase.

Definition at line 1320 of file ThermoPhase.h.

Referenced by MultiPhase::addPhase().