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Arrhenius reaction rate type depends only on temperature. More...

#include <Arrhenius.h>

Inheritance diagram for ArrheniusRate:
[legend]

Detailed Description

Arrhenius reaction rate type depends only on temperature.

A reaction rate coefficient of the following form.

\[ k_f = A T^b \exp (-Ea/RT) \]

Definition at line 169 of file Arrhenius.h.

Public Member Functions

unique_ptr< MultiRateBasenewMultiRate () const override
 Create a rate evaluator for reactions of a particular derived type.
 
const string type () const override
 String identifying reaction rate specialization.
 
double evalRate (double logT, double recipT) const
 Evaluate reaction rate.
 
double evalLog (double logT, double recipT) const
 Evaluate natural logarithm of the rate constant.
 
double evalFromStruct (const ArrheniusData &shared_data) const
 Evaluate reaction rate.
 
double ddTScaledFromStruct (const ArrheniusData &shared_data) const
 Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.
 
 ArrheniusBase ()
 Default constructor.
 
 ArrheniusBase (double A, double b, double Ea)
 Constructor.
 
 ArrheniusBase (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
 Constructor based on AnyValue content.
 
 ArrheniusBase (const AnyMap &node, const UnitStack &rate_units={})
 
- Public Member Functions inherited from ArrheniusBase
 ArrheniusBase ()
 Default constructor.
 
 ArrheniusBase (double A, double b, double Ea)
 Constructor.
 
 ArrheniusBase (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
 Constructor based on AnyValue content.
 
 ArrheniusBase (const AnyMap &node, const UnitStack &rate_units={})
 
void setRateParameters (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
 Perform object setup based on AnyValue node information.
 
void getRateParameters (AnyMap &node) const
 Get Arrhenius parameters used to populate the rate-coefficient or equivalent field.
 
void setParameters (const AnyMap &node, const UnitStack &rate_units) override
 Set parameters.
 
void getParameters (AnyMap &node) const override
 Get parameters.
 
void check (const string &equation) override
 Check rate expression.
 
void validate (const string &equation, const Kinetics &kin) override
 Validate the reaction rate expression.
 
virtual double preExponentialFactor () const
 Return the pre-exponential factor A (in m, kmol, s to powers depending on the reaction order)
 
virtual double temperatureExponent () const
 Return the temperature exponent b
 
virtual double activationEnergy () const
 Return the activation energy Ea [J/kmol] The value corresponds to the constant specified by input parameters;.
 
double order () const
 Return reaction order associated with the reaction rate.
 
void setRateUnits (const UnitStack &rate_units) override
 Set units of the reaction rate expression.
 
bool allowNegativePreExponentialFactor () const
 Get flag indicating whether negative A values are permitted.
 
void setAllowNegativePreExponentialFactor (bool value)
 Set flag indicating whether negative A values are permitted.
 
- Public Member Functions inherited from ReactionRate
 ReactionRate (const ReactionRate &other)
 
ReactionRateoperator= (const ReactionRate &other)
 
virtual unique_ptr< MultiRateBasenewMultiRate () const
 Create a rate evaluator for reactions of a particular derived type.
 
virtual const string type () const =0
 String identifying reaction rate specialization.
 
virtual const string subType () const
 String identifying sub-type of reaction rate specialization.
 
virtual void setParameters (const AnyMap &node, const UnitStack &units)
 Set parameters.
 
AnyMap parameters () const
 Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function.
 
const UnitsconversionUnits () const
 Get the units for converting the leading term in the reaction rate expression.
 
virtual void setRateUnits (const UnitStack &rate_units)
 Set the units of the reaction rate expression.
 
virtual void check (const string &equation)
 Check basic syntax and settings of reaction rate expression.
 
virtual void validate (const string &equation, const Kinetics &kin)
 Validate the reaction rate expression.
 
size_t rateIndex () const
 Reaction rate index within kinetics evaluator.
 
void setRateIndex (size_t idx)
 Set reaction rate index within kinetics evaluator.
 
virtual void setContext (const Reaction &rxn, const Kinetics &kin)
 Set context of reaction rate evaluation.
 
double eval (double T)
 Evaluate reaction rate based on temperature.
 
double eval (double T, double extra)
 Evaluate reaction rate based on temperature and an extra parameter.
 
double eval (double T, const vector< double > &extra)
 Evaluate reaction rate based on temperature and an extra vector parameter.
 
bool valid () const
 Get flag indicating whether reaction rate is set up correctly.
 
bool compositionDependent ()
 Boolean indicating whether rate has compositional dependence.
 
void setCompositionDependence (bool comp_dep)
 Set rate compositional dependence.
 

Additional Inherited Members

virtual void getParameters (AnyMap &node) const
 Get parameters.
 
- Protected Attributes inherited from ArrheniusBase
bool m_negativeA_ok = false
 Permissible negative A values.
 
double m_A = NAN
 Pre-exponential factor.
 
double m_b = NAN
 Temperature exponent.
 
double m_Ea_R = 0.
 Activation energy (in temperature units)
 
double m_E4_R = 0.
 Optional 4th energy parameter (in temperature units)
 
double m_logA = NAN
 Logarithm of pre-exponential factor.
 
double m_order = NAN
 Reaction order.
 
string m_A_str = "A"
 The string for the pre-exponential factor.
 
string m_b_str = "b"
 The string for temperature exponent.
 
string m_Ea_str = "Ea"
 The string for activation energy.
 
string m_E4_str = ""
 The string for an optional 4th parameter.
 
- Protected Attributes inherited from ReactionRate
AnyMap m_input
 Input data used for specific models.
 
size_t m_rate_index = npos
 Index of reaction rate within kinetics evaluator.
 
bool m_valid = false
 Flag indicating whether reaction rate is set up correctly.
 
bool m_composition_dependent_rate = false
 Flag indicating composition dependent rate.
 
Units m_conversion_units {0.}
 Units of the leading term in the reaction rate expression.
 

Member Function Documentation

◆ newMultiRate()

unique_ptr< MultiRateBase > newMultiRate ( ) const
inlineoverridevirtual

Create a rate evaluator for reactions of a particular derived type.

Derived classes usually implement this as:

unique_ptr<MultiRateBase> newMultiRate() const override {
return make_unique<MultiRate<RateType, DataType>>();
unique_ptr< MultiRateBase > newMultiRate() const override
Create a rate evaluator for reactions of a particular derived type.
Definition Arrhenius.h:174

where RateType is the derived class name and DataType is the corresponding container for parameters needed to evaluate reactions of that type.

Reimplemented from ReactionRate.

Definition at line 174 of file Arrhenius.h.

◆ type()

const string type ( ) const
inlineoverridevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Definition at line 178 of file Arrhenius.h.

◆ evalRate()

double evalRate ( double  logT,
double  recipT 
) const
inline

Evaluate reaction rate.

Definition at line 183 of file Arrhenius.h.

◆ evalLog()

double evalLog ( double  logT,
double  recipT 
) const
inline

Evaluate natural logarithm of the rate constant.

Definition at line 188 of file Arrhenius.h.

◆ evalFromStruct()

double evalFromStruct ( const ArrheniusData shared_data) const
inline

Evaluate reaction rate.

Parameters
shared_datadata shared by all reactions of a given type

Definition at line 196 of file Arrhenius.h.

◆ ddTScaledFromStruct()

double ddTScaledFromStruct ( const ArrheniusData shared_data) const
inline

Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.

Parameters
shared_datadata shared by all reactions of a given type

Definition at line 205 of file Arrhenius.h.

◆ ArrheniusBase() [1/4]

ArrheniusBase ( )
inline

Default constructor.

Definition at line 47 of file Arrhenius.h.

◆ ArrheniusBase() [2/4]

ArrheniusBase ( double  A,
double  b,
double  Ea 
)

Constructor.

Parameters
APre-exponential factor. The unit system is (kmol, m, s); actual units depend on the reaction order and the dimensionality (surface or bulk).
bTemperature exponent (non-dimensional)
EaActivation energy in energy units [J/kmol]

Definition at line 56 of file Arrhenius.cpp.

◆ ArrheniusBase() [3/4]

ArrheniusBase ( const AnyValue rate,
const UnitSystem units,
const UnitStack rate_units 
)

Constructor based on AnyValue content.

Definition at line 59 of file Arrhenius.cpp.

◆ ArrheniusBase() [4/4]

ArrheniusBase ( const AnyMap node,
const UnitStack rate_units = {} 
)
explicit

Definition at line 62 of file Arrhenius.cpp.


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