Cantera
3.1.0a1
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The 1- or 2-parameter Tsang falloff parameterization. More...
#include <Falloff.h>
The 1- or 2-parameter Tsang falloff parameterization.
The Tsang falloff model is adapted from that of Troe. It provides a constant or linear in temperature value for \( F_{cent} \):
\[ F_{cent} = A + B*T \]
The value of \( F_{cent} \) is then applied to Troe's model for the determination of the value of \( F(T, P_r) \):
\[ \log_{10} F(T, P_r) = \frac{\log_{10} F_{cent}(T)}{1 + f_1^2} \]
where
\[ f_1 = \frac{\log_{10} P_r + C}{N - 0.14 (\log_{10} P_r + C)} \]
\[ C = -0.4 - 0.67 \log_{10} F_{cent} \]
\[ N = 0.75 - 1.27 \log_{10} F_{cent} \]
References:
Public Member Functions | |
TsangRate () | |
Constructor. More... | |
TsangRate (const AnyMap &node, const UnitStack &rate_units={}) | |
TsangRate (const ArrheniusRate &low, const ArrheniusRate &high, const vector< double > &c) | |
unique_ptr< MultiRateBase > | newMultiRate () const override |
Create a rate evaluator for reactions of a particular derived type. More... | |
void | setFalloffCoeffs (const vector< double > &c) override |
Set coefficients used by parameterization. More... | |
void | getFalloffCoeffs (vector< double > &c) const override |
Retrieve coefficients of the falloff parameterization. More... | |
void | updateTemp (double T, double *work) const override |
Update the temperature parameters in the representation. More... | |
double | F (double pr, const double *work) const override |
The falloff function. More... | |
const string | subType () const override |
String identifying sub-type of reaction rate specialization. More... | |
size_t | nParameters () const override |
Returns the number of parameters used by this parameterization. More... | |
void | setParameters (const AnyMap &node, const UnitStack &rate_units) override |
Set parameters. More... | |
void | getParameters (AnyMap &node) const override |
Get parameters. More... | |
Public Member Functions inherited from FalloffRate | |
FalloffRate (const AnyMap &node, const UnitStack &rate_units={}) | |
double | evalF (double T, double conc3b) |
Evaluate falloff function at current conditions. More... | |
const string | type () const override |
String identifying reaction rate specialization. More... | |
double | evalFromStruct (const FalloffData &shared_data) |
Evaluate reaction rate. More... | |
void | check (const string &equation) override |
Check basic syntax and settings of reaction rate expression. More... | |
void | validate (const string &equation, const Kinetics &kin) override |
Validate the reaction rate expression. More... | |
bool | allowNegativePreExponentialFactor () const |
Get flag indicating whether negative A values are permitted. More... | |
void | setAllowNegativePreExponentialFactor (bool value) |
Set flag indicating whether negative A values are permitted. More... | |
bool | chemicallyActivated () const |
Get flag indicating whether reaction is chemically activated. More... | |
void | setChemicallyActivated (bool activated) |
Set flag indicating whether reaction is chemically activated. More... | |
ArrheniusRate & | lowRate () |
Get reaction rate in the low-pressure limit. More... | |
void | setLowRate (const ArrheniusRate &low) |
Set reaction rate in the low-pressure limit. More... | |
ArrheniusRate & | highRate () |
Get reaction rate in the high-pressure limit. More... | |
void | setHighRate (const ArrheniusRate &high) |
Set reaction rate in the high-pressure limit. More... | |
Public Member Functions inherited from ReactionRate | |
ReactionRate (const ReactionRate &other) | |
ReactionRate & | operator= (const ReactionRate &other) |
AnyMap | parameters () const |
Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function. More... | |
const Units & | conversionUnits () const |
Get the units for converting the leading term in the reaction rate expression. More... | |
virtual void | setRateUnits (const UnitStack &rate_units) |
Set the units of the reaction rate expression. More... | |
size_t | rateIndex () const |
Reaction rate index within kinetics evaluator. More... | |
void | setRateIndex (size_t idx) |
Set reaction rate index within kinetics evaluator. More... | |
virtual void | setContext (const Reaction &rxn, const Kinetics &kin) |
Set context of reaction rate evaluation. More... | |
double | eval (double T) |
Evaluate reaction rate based on temperature. More... | |
double | eval (double T, double extra) |
Evaluate reaction rate based on temperature and an extra parameter. More... | |
double | eval (double T, const vector< double > &extra) |
Evaluate reaction rate based on temperature and an extra vector parameter. More... | |
bool | valid () const |
Get flag indicating whether reaction rate is set up correctly. More... | |
bool | compositionDependent () |
Boolean indicating whether rate has compositional dependence. More... | |
void | setCompositionDependence (bool comp_dep) |
Set rate compositional dependence. More... | |
Protected Attributes | |
double | m_a |
parameter a in the Tsang F_cent formulation. Dimensionless More... | |
double | m_b |
parameter b in the Tsang F_cent formulation. [K^-1] More... | |
Protected Attributes inherited from FalloffRate | |
ArrheniusRate | m_lowRate |
The reaction rate in the low-pressure limit. More... | |
ArrheniusRate | m_highRate |
The reaction rate in the high-pressure limit. More... | |
bool | m_chemicallyActivated = false |
Flag labeling reaction as chemically activated. More... | |
bool | m_negativeA_ok = false |
Flag indicating whether negative A values are permitted. More... | |
double | m_rc_low = NAN |
Evaluated reaction rate in the low-pressure limit. More... | |
double | m_rc_high = NAN |
Evaluated reaction rate in the high-pressure limit. More... | |
vector< double > | m_work |
Work vector. More... | |
Protected Attributes inherited from ReactionRate | |
AnyMap | m_input |
Input data used for specific models. More... | |
size_t | m_rate_index = npos |
Index of reaction rate within kinetics evaluator. More... | |
bool | m_valid = false |
Flag indicating whether reaction rate is set up correctly. More... | |
bool | m_composition_dependent_rate = false |
Flag indicating composition dependent rate. More... | |
Units | m_conversion_units {0.} |
Units of the leading term in the reaction rate expression. More... | |
Additional Inherited Members |
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inlineoverridevirtual |
Create a rate evaluator for reactions of a particular derived type.
Derived classes usually implement this as:
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.
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overridevirtual |
Set coefficients used by parameterization.
c | Vector of one or two doubles: The doubles are the parameters, a and (optionally) b of the Tsang F_cent parameterization |
Reimplemented from FalloffRate.
Definition at line 456 of file Falloff.cpp.
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overridevirtual |
Retrieve coefficients of the falloff parameterization.
c | Vector of coefficients of the parameterization. The number and meaning of these coefficients is subclass-dependent. |
Reimplemented from FalloffRate.
Definition at line 474 of file Falloff.cpp.
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overridevirtual |
Update the temperature parameters in the representation.
T | Temperature (Kelvin) |
work | Vector of working space, length 1, representing the temperature-dependent part of the parameterization. |
Reimplemented from FalloffRate.
Definition at line 485 of file Falloff.cpp.
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overridevirtual |
The falloff function.
pr | reduced pressure (dimensionless). |
work | array of size workSize() containing cached temperature-dependent intermediate results from a prior call to updateTemp. |
Reimplemented from FalloffRate.
Definition at line 491 of file Falloff.cpp.
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inlineoverridevirtual |
String identifying sub-type of reaction rate specialization.
Reimplemented from ReactionRate.
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inlineoverridevirtual |
Returns the number of parameters used by this parameterization.
The values of these parameters can be obtained from getParameters().
Reimplemented from FalloffRate.
Set parameters.
node | AnyMap object containing reaction rate specification |
units | unit definitions specific to rate information |
Reimplemented from FalloffRate.
Definition at line 501 of file Falloff.cpp.
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overridevirtual |
Get parameters.
node | AnyMap containing rate information Store the parameters of a ReactionRate needed to reconstruct an identical object. Does not include user-defined fields available in the m_input map. |
Reimplemented from FalloffRate.
Definition at line 519 of file Falloff.cpp.
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protected |
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protected |