Cantera
3.1.0a1
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Specialization of Kinetics for chemistry in a single bulk phase. More...
#include <BulkKinetics.h>
Specialization of Kinetics for chemistry in a single bulk phase.
Definition at line 20 of file BulkKinetics.h.
Public Member Functions | |
Constructors and General Information | |
BulkKinetics () | |
string | kineticsType () const override |
Identifies the Kinetics manager type. More... | |
bool | isReversible (size_t i) override |
True if reaction i has been declared to be reversible. More... | |
Reaction Mechanism Setup Routines | |
bool | addReaction (shared_ptr< Reaction > r, bool resize=true) override |
Add a single reaction to the mechanism. More... | |
void | addThirdBody (shared_ptr< Reaction > r) |
void | modifyReaction (size_t i, shared_ptr< Reaction > rNew) override |
Modify the rate expression associated with a reaction. More... | |
void | resizeSpecies () override |
Resize arrays with sizes that depend on the total number of species. More... | |
void | resizeReactions () override |
Finalize Kinetics object and associated objects. More... | |
void | setMultiplier (size_t i, double f) override |
Set the multiplier for reaction i to f. More... | |
void | invalidateCache () override |
Reaction rate constants, rates of progress, and thermodynamic properties | |
void | getFwdRateConstants (double *kfwd) override |
Return the forward rate constants. More... | |
void | getEquilibriumConstants (double *kc) override |
Return a vector of Equilibrium constants. More... | |
void | getRevRateConstants (double *krev, bool doIrreversible=false) override |
Return the reverse rate constants. More... | |
void | getDeltaGibbs (double *deltaG) override |
Return the vector of values for the reaction Gibbs free energy change. More... | |
void | getDeltaEnthalpy (double *deltaH) override |
Return the vector of values for the reactions change in enthalpy. More... | |
void | getDeltaEntropy (double *deltaS) override |
Return the vector of values for the reactions change in entropy. More... | |
void | getDeltaSSGibbs (double *deltaG) override |
Return the vector of values for the reaction standard state Gibbs free energy change. More... | |
void | getDeltaSSEnthalpy (double *deltaH) override |
Return the vector of values for the change in the standard state enthalpies of reaction. More... | |
void | getDeltaSSEntropy (double *deltaS) override |
Return the vector of values for the change in the standard state entropies for each reaction. More... | |
Derivatives of rate constants and rates of progress | |
void | getDerivativeSettings (AnyMap &settings) const override |
Retrieve derivative settings. More... | |
void | setDerivativeSettings (const AnyMap &settings) override |
Set/modify derivative settings. More... | |
void | getFwdRateConstants_ddT (double *dkfwd) override |
Calculate derivatives for forward rate constants with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getFwdRatesOfProgress_ddT (double *drop) override |
Calculate derivatives for forward rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getRevRatesOfProgress_ddT (double *drop) override |
Calculate derivatives for reverse rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getNetRatesOfProgress_ddT (double *drop) override |
Calculate derivatives for net rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getFwdRateConstants_ddP (double *dkfwd) override |
Calculate derivatives for forward rate constants with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getFwdRatesOfProgress_ddP (double *drop) override |
Calculate derivatives for forward rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getRevRatesOfProgress_ddP (double *drop) override |
Calculate derivatives for reverse rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getNetRatesOfProgress_ddP (double *drop) override |
Calculate derivatives for net rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getFwdRateConstants_ddC (double *dkfwd) override |
Calculate derivatives for forward rate constants with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
void | getFwdRatesOfProgress_ddC (double *drop) override |
Calculate derivatives for forward rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
void | getRevRatesOfProgress_ddC (double *drop) override |
Calculate derivatives for reverse rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
void | getNetRatesOfProgress_ddC (double *drop) override |
Calculate derivatives for net rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
Eigen::SparseMatrix< double > | fwdRatesOfProgress_ddX () override |
Calculate derivatives for forward rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. More... | |
Eigen::SparseMatrix< double > | revRatesOfProgress_ddX () override |
Calculate derivatives for reverse rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. More... | |
Eigen::SparseMatrix< double > | netRatesOfProgress_ddX () override |
Calculate derivatives for net rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. More... | |
Eigen::SparseMatrix< double > | fwdRatesOfProgress_ddCi () override |
Calculate derivatives for forward rates-of-progress with respect to species concentration at constant temperature, pressure and remaining species concentrations. More... | |
Eigen::SparseMatrix< double > | revRatesOfProgress_ddCi () override |
Calculate derivatives for forward rates-of-progress with respect to species concentration at constant temperature, pressure and remaining species concentrations. More... | |
Eigen::SparseMatrix< double > | netRatesOfProgress_ddCi () override |
Calculate derivatives for net rates-of-progress with respect to species concentration at constant temperature, pressure, and remaining species concentrations. More... | |
Rate calculation intermediate methods | |
void | updateROP () override |
void | getThirdBodyConcentrations (double *concm) override |
Return a vector of values of effective concentrations of third-body collision partners of any reaction. More... | |
const vector< double > & | thirdBodyConcentrations () const override |
Provide direct access to current third-body concentration values. More... | |
Public Member Functions inherited from Kinetics | |
virtual pair< size_t, size_t > | checkDuplicates (bool throw_err=true) const |
Check for unmarked duplicate reactions and unmatched marked duplicates. More... | |
virtual void | setRoot (shared_ptr< Solution > root) |
Set root Solution holding all phase information. More... | |
shared_ptr< Solution > | root () const |
Get the Solution object containing this Kinetics object and associated ThermoPhase objects. More... | |
Kinetics ()=default | |
Default constructor. More... | |
virtual | ~Kinetics ()=default |
Kinetics (const Kinetics &)=delete | |
Kinetics objects are not copyable or assignable. More... | |
Kinetics & | operator= (const Kinetics &)=delete |
size_t | nReactions () const |
Number of reactions in the reaction mechanism. More... | |
void | checkReactionIndex (size_t m) const |
Check that the specified reaction index is in range Throws an exception if i is greater than nReactions() More... | |
void | checkReactionArraySize (size_t ii) const |
Check that an array size is at least nReactions() Throws an exception if ii is less than nReactions(). More... | |
void | checkSpeciesIndex (size_t k) const |
Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More... | |
void | checkSpeciesArraySize (size_t mm) const |
Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More... | |
size_t | nPhases () const |
The number of phases participating in the reaction mechanism. More... | |
void | checkPhaseIndex (size_t m) const |
Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More... | |
void | checkPhaseArraySize (size_t mm) const |
Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More... | |
size_t | phaseIndex (const string &ph) const |
Return the phase index of a phase in the list of phases defined within the object. More... | |
size_t | reactionPhaseIndex () const |
Phase where the reactions occur. More... | |
shared_ptr< ThermoPhase > | reactionPhase () const |
Return pointer to phase where the reactions occur. More... | |
ThermoPhase & | thermo (size_t n=0) |
This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More... | |
const ThermoPhase & | thermo (size_t n=0) const |
size_t | nTotalSpecies () const |
The total number of species in all phases participating in the kinetics mechanism. More... | |
size_t | kineticsSpeciesIndex (size_t k, size_t n) const |
The location of species k of phase n in species arrays. More... | |
string | kineticsSpeciesName (size_t k) const |
Return the name of the kth species in the kinetics manager. More... | |
size_t | kineticsSpeciesIndex (const string &nm) const |
This routine will look up a species number based on the input string nm. More... | |
ThermoPhase & | speciesPhase (const string &nm) |
This function looks up the name of a species and returns a reference to the ThermoPhase object of the phase where the species resides. More... | |
const ThermoPhase & | speciesPhase (const string &nm) const |
ThermoPhase & | speciesPhase (size_t k) |
This function takes as an argument the kineticsSpecies index (that is, the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object. More... | |
size_t | speciesPhaseIndex (size_t k) const |
This function takes as an argument the kineticsSpecies index (that is, the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species. More... | |
virtual void | getFwdRatesOfProgress (double *fwdROP) |
Return the forward rates of progress of the reactions. More... | |
virtual void | getRevRatesOfProgress (double *revROP) |
Return the Reverse rates of progress of the reactions. More... | |
virtual void | getNetRatesOfProgress (double *netROP) |
Net rates of progress. More... | |
virtual void | getReactionDelta (const double *property, double *deltaProperty) const |
Change in species properties. More... | |
virtual void | getRevReactionDelta (const double *g, double *dg) const |
Given an array of species properties 'g', return in array 'dg' the change in this quantity in the reversible reactions. More... | |
virtual void | getDeltaElectrochemPotentials (double *deltaM) |
Return the vector of values for the reaction electrochemical free energy change. More... | |
virtual void | getCreationRates (double *cdot) |
Species creation rates [kmol/m^3/s or kmol/m^2/s]. More... | |
virtual void | getDestructionRates (double *ddot) |
Species destruction rates [kmol/m^3/s or kmol/m^2/s]. More... | |
virtual void | getNetProductionRates (double *wdot) |
Species net production rates [kmol/m^3/s or kmol/m^2/s]. More... | |
void | getCreationRates_ddT (double *dwdot) |
Calculate derivatives for species creation rates with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getCreationRates_ddP (double *dwdot) |
Calculate derivatives for species creation rates with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getCreationRates_ddC (double *dwdot) |
Calculate derivatives for species creation rates with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
Eigen::SparseMatrix< double > | creationRates_ddX () |
Calculate derivatives for species creation rates with respect to species mole fractions at constant temperature, pressure and molar concentration. More... | |
Eigen::SparseMatrix< double > | creationRates_ddCi () |
Calculate derivatives for species creation rates with respect to species concentration at constant temperature, pressure, and concentration of all other species. More... | |
void | getDestructionRates_ddT (double *dwdot) |
Calculate derivatives for species destruction rates with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getDestructionRates_ddP (double *dwdot) |
Calculate derivatives for species destruction rates with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getDestructionRates_ddC (double *dwdot) |
Calculate derivatives for species destruction rates with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
Eigen::SparseMatrix< double > | destructionRates_ddX () |
Calculate derivatives for species destruction rates with respect to species mole fractions at constant temperature, pressure and molar concentration. More... | |
Eigen::SparseMatrix< double > | destructionRates_ddCi () |
Calculate derivatives for species destruction rates with respect to species concentration at constant temperature, pressure, and concentration of all other species. More... | |
void | getNetProductionRates_ddT (double *dwdot) |
Calculate derivatives for species net production rates with respect to temperature at constant pressure, molar concentration and mole fractions. More... | |
void | getNetProductionRates_ddP (double *dwdot) |
Calculate derivatives for species net production rates with respect to pressure at constant temperature, molar concentration and mole fractions. More... | |
void | getNetProductionRates_ddC (double *dwdot) |
Calculate derivatives for species net production rates with respect to molar concentration at constant temperature, pressure and mole fractions. More... | |
Eigen::SparseMatrix< double > | netProductionRates_ddX () |
Calculate derivatives for species net production rates with respect to species mole fractions at constant temperature, pressure and molar concentration. More... | |
Eigen::SparseMatrix< double > | netProductionRates_ddCi () |
Calculate derivatives for species net production rates with respect to species concentration at constant temperature, pressure, and concentration of all other species. More... | |
virtual double | reactantStoichCoeff (size_t k, size_t i) const |
Stoichiometric coefficient of species k as a reactant in reaction i. More... | |
Eigen::SparseMatrix< double > | reactantStoichCoeffs () const |
Stoichiometric coefficient matrix for reactants. More... | |
virtual double | productStoichCoeff (size_t k, size_t i) const |
Stoichiometric coefficient of species k as a product in reaction i. More... | |
Eigen::SparseMatrix< double > | productStoichCoeffs () const |
Stoichiometric coefficient matrix for products. More... | |
Eigen::SparseMatrix< double > | revProductStoichCoeffs () const |
Stoichiometric coefficient matrix for products of reversible reactions. More... | |
virtual double | reactantOrder (size_t k, size_t i) const |
Reactant order of species k in reaction i. More... | |
virtual double | productOrder (int k, int i) const |
product Order of species k in reaction i. More... | |
virtual void | getActivityConcentrations (double *const conc) |
Get the vector of activity concentrations used in the kinetics object. More... | |
virtual void | addThermo (shared_ptr< ThermoPhase > thermo) |
Add a phase to the kinetics manager object. More... | |
virtual void | init () |
Prepare the class for the addition of reactions, after all phases have been added. More... | |
AnyMap | parameters () |
Return the parameters for a phase definition which are needed to reconstruct an identical object using the newKinetics function. More... | |
shared_ptr< Reaction > | reaction (size_t i) |
Return the Reaction object for reaction i. More... | |
shared_ptr< const Reaction > | reaction (size_t i) const |
void | skipUndeclaredSpecies (bool skip) |
Determine behavior when adding a new reaction that contains species not defined in any of the phases associated with this kinetics manager. More... | |
bool | skipUndeclaredSpecies () const |
void | skipUndeclaredThirdBodies (bool skip) |
Determine behavior when adding a new reaction that contains third-body efficiencies for species not defined in any of the phases associated with this kinetics manager. More... | |
bool | skipUndeclaredThirdBodies () const |
double | multiplier (size_t i) const |
The current value of the multiplier for reaction i. More... | |
Protected Member Functions | |
Internal service methods | |
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void | processThirdBodies (double *rop) |
Multiply rate with third-body collider concentrations. More... | |
void | applyEquilibriumConstants (double *rop) |
Multiply rate with inverse equilibrium constant. More... | |
void | applyEquilibriumConstants_ddT (double *drkcn) |
Multiply rate with scaled temperature derivatives of the inverse equilibrium constant. More... | |
void | process_ddT (const vector< double > &in, double *drop) |
Process temperature derivative. More... | |
void | process_ddP (const vector< double > &in, double *drop) |
Process pressure derivative. More... | |
void | process_ddC (StoichManagerN &stoich, const vector< double > &in, double *drop, bool mass_action=true) |
Process concentration (molar density) derivative. More... | |
Eigen::SparseMatrix< double > | calculateCompositionDerivatives (StoichManagerN &stoich, const vector< double > &in, bool ddX=true) |
Process derivatives. More... | |
void | assertDerivativesValid (const string &name) |
Helper function ensuring that all rate derivatives can be calculated. More... | |
Protected Member Functions inherited from Kinetics | |
double | checkDuplicateStoich (map< int, double > &r1, map< int, double > &r2) const |
Check whether r1 and r2 represent duplicate stoichiometries This function returns a ratio if two reactions are duplicates of one another, and 0.0 otherwise. More... | |
Protected Attributes | |
vector< unique_ptr< MultiRateBase > > | m_bulk_rates |
Vector of rate handlers. More... | |
map< string, size_t > | m_bulk_types |
Mapping of rate handlers. More... | |
vector< size_t > | m_revindex |
Indices of reversible reactions. More... | |
vector< size_t > | m_irrev |
Indices of irreversible reactions. More... | |
vector< double > | m_dn |
Difference between the global reactants order and the global products order. More... | |
ThirdBodyCalc | m_multi_concm |
used with MultiRate evaluator More... | |
vector< double > | m_concm |
Third body concentrations. More... | |
vector< double > | m_act_conc |
Activity concentrations, as calculated by ThermoPhase::getActivityConcentrations. More... | |
vector< double > | m_phys_conc |
Physical concentrations, as calculated by ThermoPhase::getConcentrations. More... | |
bool | m_jac_skip_third_bodies |
Derivative settings. More... | |
bool | m_jac_skip_falloff |
double | m_jac_rtol_delta |
bool | m_ROP_ok = false |
vector< double > | m_rbuf0 |
Buffers for partial rop results with length nReactions() More... | |
vector< double > | m_rbuf1 |
vector< double > | m_rbuf2 |
vector< double > | m_kf0 |
Forward rate constants without perturbation. More... | |
vector< double > | m_sbuf0 |
vector< double > | m_state |
vector< double > | m_grt |
Standard chemical potentials for each species. More... | |
Protected Attributes inherited from Kinetics | |
ValueCache | m_cache |
Cache for saved calculations within each Kinetics object. More... | |
bool | m_ready = false |
Boolean indicating whether Kinetics object is fully configured. More... | |
size_t | m_kk = 0 |
The number of species in all of the phases that participate in this kinetics mechanism. More... | |
vector< double > | m_perturb |
Vector of perturbation factors for each reaction's rate of progress vector. More... | |
vector< shared_ptr< Reaction > > | m_reactions |
Vector of Reaction objects represented by this Kinetics manager. More... | |
vector< shared_ptr< ThermoPhase > > | m_thermo |
m_thermo is a vector of pointers to ThermoPhase objects that are involved with this kinetics operator More... | |
vector< size_t > | m_start |
m_start is a vector of integers specifying the beginning position for the species vector for the n'th phase in the kinetics class. More... | |
map< string, size_t > | m_phaseindex |
Mapping of the phase name to the position of the phase within the kinetics object. More... | |
size_t | m_mindim = 4 |
number of spatial dimensions of lowest-dimensional phase. More... | |
vector< double > | m_rfn |
Forward rate constant for each reaction. More... | |
vector< double > | m_delta_gibbs0 |
Delta G^0 for all reactions. More... | |
vector< double > | m_rkcn |
Reciprocal of the equilibrium constant in concentration units. More... | |
vector< double > | m_ropf |
Forward rate-of-progress for each reaction. More... | |
vector< double > | m_ropr |
Reverse rate-of-progress for each reaction. More... | |
vector< double > | m_ropnet |
Net rate-of-progress for each reaction. More... | |
vector< double > | m_dH |
The enthalpy change for each reaction to calculate Blowers-Masel rates. More... | |
vector< double > | m_rbuf |
Buffer used for storage of intermediate reaction-specific results. More... | |
bool | m_skipUndeclaredSpecies = false |
See skipUndeclaredSpecies() More... | |
bool | m_skipUndeclaredThirdBodies = false |
See skipUndeclaredThirdBodies() More... | |
bool | m_hasUndeclaredThirdBodies = false |
Flag indicating whether reactions include undeclared third bodies. More... | |
std::weak_ptr< Solution > | m_root |
reference to Solution More... | |
StoichManagerN | m_reactantStoich |
Stoichiometry manager for the reactants for each reaction. More... | |
StoichManagerN | m_productStoich |
Stoichiometry manager for the products for each reaction. More... | |
StoichManagerN | m_revProductStoich |
Stoichiometry manager for the products of reversible reactions. More... | |
Eigen::SparseMatrix< double > | m_stoichMatrix |
Net stoichiometry (products - reactants) More... | |
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inlineoverridevirtual |
Identifies the Kinetics manager type.
Each class derived from Kinetics should override this method to return a meaningful identifier.
Reimplemented from Kinetics.
Definition at line 27 of file BulkKinetics.h.
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overridevirtual |
True if reaction i has been declared to be reversible.
If isReversible(i) is false, then the reverse rate of progress for reaction i is always zero.
i | reaction index |
Reimplemented from Kinetics.
Definition at line 15 of file BulkKinetics.cpp.
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overridevirtual |
Add a single reaction to the mechanism.
Derived classes should call the base class method in addition to handling their own specialized behavior.
r | Pointer to the Reaction object to be added. |
resize | If true , resizeReactions is called after reaction is added. |
true
if the reaction is added or false
if it was skipped Reimplemented from Kinetics.
Definition at line 19 of file BulkKinetics.cpp.
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overridevirtual |
Modify the rate expression associated with a reaction.
The stoichiometric equation, type of the reaction, reaction orders, third body efficiencies, reversibility, etc. must be unchanged.
i | Index of the reaction to be modified |
rNew | Reaction with the new rate expressions |
Reimplemented from Kinetics.
Definition at line 93 of file BulkKinetics.cpp.
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overridevirtual |
Resize arrays with sizes that depend on the total number of species.
Automatically called before adding each Reaction and Phase.
Reimplemented from Kinetics.
Definition at line 118 of file BulkKinetics.cpp.
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overridevirtual |
Finalize Kinetics object and associated objects.
Reimplemented from Kinetics.
Definition at line 129 of file BulkKinetics.cpp.
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overridevirtual |
Set the multiplier for reaction i to f.
i | index of the reaction |
f | value of the multiplier. |
Reimplemented from Kinetics.
Definition at line 147 of file BulkKinetics.cpp.
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overridevirtual |
Return the forward rate constants.
The computed values include all temperature-dependent and pressure-dependent contributions. By default, third-body concentrations are only considered if they are part of the reaction rate definition; for a legacy implementation that includes third-body concentrations see Cantera::use_legacy_rate_constants(). Length is the number of reactions. Units are a combination of kmol, m^3 and s, that depend on the rate expression for the reaction.
kfwd | Output vector containing the forward reaction rate constants. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 159 of file BulkKinetics.cpp.
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overridevirtual |
Return a vector of Equilibrium constants.
Return the equilibrium constants of the reactions in concentration units in array kc, which must be dimensioned at least as large as the total number of reactions.
\[ Kc_i = \exp [ \Delta G_{ss,i} ] \prod(Cs_k) \exp(\sum_k \nu_{k,i} F \phi_n) \]
kc | Output vector containing the equilibrium constants. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 168 of file BulkKinetics.cpp.
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overridevirtual |
Return the reverse rate constants.
The computed values include all temperature-dependent and pressure-dependent contributions. By default, third-body concentrations are only considered if they are part of the reaction rate definition; for a legacy implementation that includes third-body concentrations see Cantera::use_legacy_rate_constants(). Length is the number of reactions. Units are a combination of kmol, m^3 and s, that depend on the rate expression for the reaction. Note, this routine will return rate constants for irreversible reactions if the default for doIrreversible
is overridden.
krev | Output vector of reverse rate constants |
doIrreversible | boolean indicating whether irreversible reactions should be included. |
Reimplemented from Kinetics.
Definition at line 185 of file BulkKinetics.cpp.
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overridevirtual |
Return the vector of values for the reaction Gibbs free energy change.
(virtual from Kinetics.h) These values depend upon the concentration of the solution.
units = J kmol-1
deltaG | Output vector of deltaG's for reactions Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 204 of file BulkKinetics.cpp.
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overridevirtual |
Return the vector of values for the reactions change in enthalpy.
These values depend upon the concentration of the solution.
units = J kmol-1
deltaH | Output vector of deltaH's for reactions Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 212 of file BulkKinetics.cpp.
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overridevirtual |
Return the vector of values for the reactions change in entropy.
These values depend upon the concentration of the solution.
units = J kmol-1 Kelvin-1
deltaS | Output vector of deltaS's for reactions Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 220 of file BulkKinetics.cpp.
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overridevirtual |
Return the vector of values for the reaction standard state Gibbs free energy change.
These values don't depend upon the concentration of the solution.
units = J kmol-1
deltaG | Output vector of ss deltaG's for reactions Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 228 of file BulkKinetics.cpp.
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overridevirtual |
Return the vector of values for the change in the standard state enthalpies of reaction.
These values don't depend upon the concentration of the solution.
units = J kmol-1
deltaH | Output vector of ss deltaH's for reactions Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 239 of file BulkKinetics.cpp.
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overridevirtual |
Return the vector of values for the change in the standard state entropies for each reaction.
These values don't depend upon the concentration of the solution.
units = J kmol-1 Kelvin-1
deltaS | Output vector of ss deltaS's for reactions Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 250 of file BulkKinetics.cpp.
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overridevirtual |
Retrieve derivative settings.
settings | AnyMap containing settings determining derivative evaluation. |
Reimplemented from Kinetics.
Definition at line 263 of file BulkKinetics.cpp.
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overridevirtual |
Set/modify derivative settings.
settings | AnyMap containing settings determining derivative evaluation. |
Reimplemented from Kinetics.
Definition at line 270 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rate constants with respect to temperature at constant pressure, molar concentration and mole fractions.
[out] | dkfwd | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 284 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 291 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for reverse rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 298 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for net rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 312 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rate constants with respect to pressure at constant temperature, molar concentration and mole fractions.
[out] | dkfwd | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 326 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 333 of file BulkKinetics.cpp.
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Calculate derivatives for reverse rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 340 of file BulkKinetics.cpp.
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Calculate derivatives for net rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 347 of file BulkKinetics.cpp.
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Calculate derivatives for forward rate constants with respect to molar concentration at constant temperature, pressure and mole fractions.
[out] | dkfwd | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 354 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 361 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for reverse rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 368 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for net rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions.
[out] | drop | Output vector of derivatives. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 375 of file BulkKinetics.cpp.
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Calculate derivatives for forward rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration.
The method returns a matrix with nReactions() rows and nTotalSpecies() columns. For a derivative with respect to \( X_i \), all other \( X_j \) are held constant, rather than enforcing \( \sum X_j = 1 \).
Reimplemented from Kinetics.
Definition at line 387 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for reverse rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration.
The method returns a matrix with nReactions() rows and nTotalSpecies() columns. For a derivative with respect to \( X_i \), all other \( X_j \) are held constant, rather than enforcing \( \sum X_j = 1 \).
Reimplemented from Kinetics.
Definition at line 397 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for net rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration.
The method returns a matrix with nReactions() rows and nTotalSpecies() columns. For a derivative with respect to \( X_i \), all other \( X_j \) are held constant, rather than enforcing \( \sum X_j = 1 \).
Reimplemented from Kinetics.
Definition at line 408 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rates-of-progress with respect to species concentration at constant temperature, pressure and remaining species concentrations.
The method returns a matrix with nReactions() rows and nTotalSpecies() columns. For a derivative with respect to \( c_i \), all other \( c_j \) are held constant.
Reimplemented from Kinetics.
Definition at line 422 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for forward rates-of-progress with respect to species concentration at constant temperature, pressure and remaining species concentrations.
The method returns a matrix with nReactions() rows and nTotalSpecies() columns. For a derivative with respect to \( c_i \), all other \( c_j \) are held constant.
Reimplemented from Kinetics.
Definition at line 432 of file BulkKinetics.cpp.
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overridevirtual |
Calculate derivatives for net rates-of-progress with respect to species concentration at constant temperature, pressure, and remaining species concentrations.
The method returns a matrix with nReactions() rows and nTotalSpecies() columns. For a derivative with respect to \( c_i \), all other \( c_j \) are held constant.
Reimplemented from Kinetics.
Definition at line 443 of file BulkKinetics.cpp.
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overridevirtual |
Return a vector of values of effective concentrations of third-body collision partners of any reaction.
Entries for reactions not involving third-body collision partners are not defined and set to not-a-number.
concm | Output vector of effective third-body concentrations. Length: nReactions(). |
Reimplemented from Kinetics.
Definition at line 541 of file BulkKinetics.cpp.
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inlineoverridevirtual |
Provide direct access to current third-body concentration values.
Reimplemented from Kinetics.
Definition at line 90 of file BulkKinetics.h.
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protected |
Multiply rate with third-body collider concentrations.
Definition at line 547 of file BulkKinetics.cpp.
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protected |
Multiply rate with inverse equilibrium constant.
Definition at line 555 of file BulkKinetics.cpp.
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Multiply rate with scaled temperature derivatives of the inverse equilibrium constant.
This (scaled) derivative is handled by a finite difference.
Definition at line 564 of file BulkKinetics.cpp.
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Process temperature derivative.
in | rate expression used for the derivative calculation |
drop | pointer to output buffer |
Definition at line 599 of file BulkKinetics.cpp.
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Process pressure derivative.
in | rate expression used for the derivative calculation |
drop | pointer to output buffer |
Definition at line 608 of file BulkKinetics.cpp.
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protected |
Process concentration (molar density) derivative.
stoich | stoichiometry manager |
in | rate expression used for the derivative calculation |
drop | pointer to output buffer |
mass_action | boolean indicating whether law of mass action applies |
Definition at line 617 of file BulkKinetics.cpp.
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protected |
Process derivatives.
stoich | stoichiometry manager |
in | rate expression used for the derivative calculation |
ddX | true: w.r.t mole fractions false: w.r.t species concentrations |
Definition at line 652 of file BulkKinetics.cpp.
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protected |
Helper function ensuring that all rate derivatives can be calculated.
name | method name used for error output |
CanteraError | if ideal gas assumption does not hold |
Definition at line 694 of file BulkKinetics.cpp.
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Vector of rate handlers.
Definition at line 152 of file BulkKinetics.h.
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Mapping of rate handlers.
Definition at line 153 of file BulkKinetics.h.
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Indices of reversible reactions.
Definition at line 155 of file BulkKinetics.h.
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Indices of irreversible reactions.
Definition at line 156 of file BulkKinetics.h.
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Difference between the global reactants order and the global products order.
Of type "double" to account for the fact that we can have real- valued stoichiometries.
Definition at line 161 of file BulkKinetics.h.
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used with MultiRate evaluator
Definition at line 163 of file BulkKinetics.h.
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Third body concentrations.
Definition at line 166 of file BulkKinetics.h.
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Activity concentrations, as calculated by ThermoPhase::getActivityConcentrations.
Definition at line 169 of file BulkKinetics.h.
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Physical concentrations, as calculated by ThermoPhase::getConcentrations.
Definition at line 172 of file BulkKinetics.h.
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Derivative settings.
Definition at line 175 of file BulkKinetics.h.
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Buffers for partial rop results with length nReactions()
Definition at line 182 of file BulkKinetics.h.
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Forward rate constants without perturbation.
Definition at line 185 of file BulkKinetics.h.
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Standard chemical potentials for each species.
Definition at line 188 of file BulkKinetics.h.