Cantera  3.0.0
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BlowersMaselRate.cpp
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1//! @file BlowersMaselRate.cpp
2
3// This file is part of Cantera. See License.txt in the top-level directory or
4// at https://cantera.org/license.txt for license and copyright information.
5
10
11namespace Cantera
12{
13
15 warn_user("BlowersMaselData::update",
16 "This method does not update the change of reaction enthalpy.");
18}
19
20bool BlowersMaselData::update(const ThermoPhase& phase, const Kinetics& kin)
21{
22 double rho = phase.density();
23 int mf = phase.stateMFNumber();
24 double T = phase.temperature();
25 bool changed = false;
26 if (T != temperature) {
28 changed = true;
29 }
30 if (changed || rho != density || mf != m_state_mf_number) {
31 density = rho;
34 changed = true;
35 }
36 return changed;
37}
38
40{
41 m_Ea_str = "Ea0";
42 m_E4_str = "w";
43}
44
45BlowersMaselRate::BlowersMaselRate(double A, double b, double Ea0, double w)
46 : ArrheniusBase(A, b, Ea0)
47{
48 m_Ea_str = "Ea0";
49 m_E4_str = "w";
50 m_E4_R = w / GasConstant;
51}
52
53BlowersMaselRate::BlowersMaselRate(const AnyMap& node, const UnitStack& rate_units)
55{
56 setParameters(node, rate_units);
57}
58
60{
61 warn_user("BlowersMaselRate::ddTScaledFromStruct",
62 "Temperature derivative does not consider changes of reaction enthalpy.");
64 return (Ea_R * shared_data.recipT + m_b) * shared_data.recipT;
65}
66
68{
69 m_stoich_coeffs.clear();
70 for (const auto& [name, stoich] : rxn.reactants) {
71 m_stoich_coeffs.emplace_back(kin.kineticsSpeciesIndex(name), -stoich);
72 }
73 for (const auto& [name, stoich] : rxn.products) {
74 m_stoich_coeffs.emplace_back(kin.kineticsSpeciesIndex(name), stoich);
75 }
76}
77
78}
Header for Blowers-Masel reaction rates.
Base class for kinetics managers and also contains the kineticsmgr module documentation (see Kinetics...
Header file for class ThermoPhase, the base class for phases with thermodynamic properties,...
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Base class for Arrhenius-type Parameterizations.
Definition Arrhenius.h:44
void setParameters(const AnyMap &node, const UnitStack &rate_units) override
Set parameters.
string m_E4_str
The string for an optional 4th parameter.
Definition Arrhenius.h:156
double m_E4_R
Optional 4th energy parameter (in temperature units)
Definition Arrhenius.h:150
string m_Ea_str
The string for activation energy.
Definition Arrhenius.h:155
double m_b
Temperature exponent.
Definition Arrhenius.h:148
Blowers Masel reaction rate type depends on the enthalpy of reaction.
void setContext(const Reaction &rxn, const Kinetics &kin) override
Set context of reaction rate evaluation.
vector< pair< size_t, double > > m_stoich_coeffs
Pairs of species indices and multipliers to calculate enthalpy change.
BlowersMaselRate()
Default constructor.
double effectiveActivationEnergy_R(double deltaH_R) const
Return the effective activation energy (a function of the delta H of reaction) divided by the gas con...
double m_deltaH_R
enthalpy change of reaction (in temperature units)
double ddTScaledFromStruct(const BlowersMaselData &shared_data) const
Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.
Public interface for kinetics managers.
Definition Kinetics.h:126
size_t kineticsSpeciesIndex(size_t k, size_t n) const
The location of species k of phase n in species arrays.
Definition Kinetics.h:288
double temperature() const
Temperature (K).
Definition Phase.h:662
virtual double density() const
Density (kg/m^3).
Definition Phase.h:687
int stateMFNumber() const
Return the State Mole Fraction Number.
Definition Phase.h:866
Abstract base class which stores data about a reaction and its rate parameterization so that it can b...
Definition Reaction.h:27
Composition products
Product species and stoichiometric coefficients.
Definition Reaction.h:135
Composition reactants
Reactant species and stoichiometric coefficients.
Definition Reaction.h:132
Base class for a phase with thermodynamic properties.
virtual void getPartialMolarEnthalpies(double *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.
const double GasConstant
Universal Gas Constant [J/kmol/K].
Definition ct_defs.h:120
void warn_user(const string &method, const string &msg, const Args &... args)
Print a user warning raised from method as CanteraWarning.
Definition global.h:267
Namespace for the Cantera kernel.
Definition AnyMap.cpp:564
Data container holding shared data specific to BlowersMaselRate.
int m_state_mf_number
integer that is incremented when composition changes
vector< double > partialMolarEnthalpies
partial molar enthalpies
void update(double T) override
Update data container based on temperature T
double density
used to determine if updates are needed
double recipT
inverse of temperature
virtual void update(double T)
Update data container based on temperature T
double temperature
temperature
Unit aggregation utility.
Definition Units.h:105