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Cantera
2.3.0
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#include <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_fp &nu) |
| int | iterations () |
| doublereal | equilibrate (int XY, doublereal err=1.0e-9, int maxsteps=1000, int loglevel=-99) |
| doublereal | error () |
| std::string | reactionString (size_t j) |
| void | setInitialMixMoles (int loglevel=0) |
| size_t | componentIndex (size_t n) |
| void | reportCSV (const std::string &reportFile) |
| double | phaseMoles (size_t iph) const |
Protected Member Functions | |
| void | getComponents (const std::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 () |
| doublereal | 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_fp &x) |
| Re-arrange a vector of species properties in sorted form (components first) into unsorted, sequential form. More... | |
| void | step (doublereal omega, vector_fp &deltaN, int loglevel=0) |
| doublereal | computeReactionSteps (vector_fp &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 |
| doublereal | mu (size_t n) const |
| std::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 |
| size_t | m_nsp |
| size_t | m_eloc |
| int | m_iter |
| MultiPhase * | m_mix |
| doublereal | m_press |
| doublereal | m_temp |
| std::vector< size_t > | m_order |
| DenseMatrix | m_N |
| DenseMatrix | m_A |
| vector_fp | m_work |
| vector_fp | m_work2 |
| vector_fp | m_work3 |
| vector_fp | m_moles |
| vector_fp | m_lastmoles |
| vector_fp | m_dxi |
| vector_fp | m_deltaG_RT |
| vector_fp | m_mu |
| std::vector< bool > | m_majorsp |
| std::vector< size_t > | m_sortindex |
| vector_int | m_lastsort |
| vector_int | m_dsoln |
| vector_int | m_incl_element |
| vector_int | m_incl_species |
| std::vector< size_t > | m_species |
| std::vector< size_t > | m_element |
| std::vector< bool > | m_solnrxn |
| bool | m_force |
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, "Chemical Reaction Equilibrium."
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.
| MultiPhaseEquil | ( | MultiPhase * | mix, |
| bool | start = true, |
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| int | loglevel = 0 |
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Construct a multiphase equilibrium manager for a multiphase mixture.
| mix | Pointer to a multiphase mixture object. |
| start | If true, the initial composition will be determined by a linear Gibbs minimization, otherwise the initial mixture composition will be used. |
| loglevel | Desired level of debug printing. loglevel = 0 suppresses printing. Higher values request more verbose logging output. |
Definition at line 19 of file MultiPhaseEquil.cpp.
References Array2D::data(), MultiPhase::elementMoles(), MultiPhase::elementName(), Cantera::multiply(), MultiPhase::nAtoms(), MultiPhase::nElements(), MultiPhaseEquil::nFree(), MultiPhase::nSpecies(), MultiPhase::pressure(), DenseMatrix::resize(), MultiPhaseEquil::setInitialMoles(), MultiPhase::solutionSpecies(), MultiPhase::speciesMoles(), MultiPhase::speciesName(), MultiPhase::speciesPhaseIndex(), MultiPhase::temperature(), MultiPhase::tempOK(), and MultiPhaseEquil::unsort().
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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, Chemical Reaction Equilibrium Analysis.
The component species are taken to be the first M species in array 'species' that have linearly-independent compositions.
| order | On 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 255 of file MultiPhaseEquil.cpp.
References MultiPhase::nAtoms(), MultiPhaseEquil::nFree(), Cantera::npos, MultiPhase::solutionSpecies(), and Cantera::Tiny.
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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 198 of file MultiPhaseEquil.cpp.
References MultiPhase::getValidChemPotentials(), and MultiPhaseEquil::nFree().
Referenced by MultiPhaseEquil::MultiPhaseEquil().
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Take one step in composition, given the gradient of G at the starting point, and a vector of reaction steps dxi.
Definition at line 432 of file MultiPhaseEquil.cpp.
References MultiPhaseEquil::computeReactionSteps(), MultiPhase::getValidChemPotentials(), Cantera::multiply(), MultiPhaseEquil::nFree(), Cantera::Tiny, and MultiPhaseEquil::unsort().
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Re-arrange a vector of species properties in sorted form (components first) into unsorted, sequential form.
Definition at line 398 of file MultiPhaseEquil.cpp.
Referenced by MultiPhaseEquil::MultiPhaseEquil(), and MultiPhaseEquil::stepComposition().
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Compute the change in extent of reaction for each reaction.
Definition at line 515 of file MultiPhaseEquil.cpp.
References Cantera::GasConstant, MultiPhase::getValidChemPotentials(), MultiPhaseEquil::nFree(), MultiPhase::nPhases(), Phase::nSpecies(), MultiPhase::phase(), MultiPhase::phaseMoles(), MultiPhase::speciesMoles(), MultiPhase::speciesPhaseIndex(), and Cantera::Tiny.
Referenced by MultiPhaseEquil::stepComposition().
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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 189 of file MultiPhaseEquil.cpp.
References MultiPhase::setMoles().
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Number of degrees of freedom.
Definition at line 163 of file MultiPhaseEquil.h.
Referenced by MultiPhaseEquil::computeReactionSteps(), MultiPhaseEquil::getComponents(), MultiPhaseEquil::MultiPhaseEquil(), MultiPhaseEquil::setInitialMoles(), and MultiPhaseEquil::stepComposition().
1.8.14