|
Cantera
2.3.0
|
The 3- or 4-parameter Troe falloff parameterization. More...
#include <Falloff.h>
Public Member Functions | |
| Troe () | |
| Constructor. More... | |
| virtual void | init (const vector_fp &c) |
| Initialization of the object. More... | |
| virtual void | updateTemp (doublereal T, doublereal *work) const |
| Update the temperature parameters in the representation. More... | |
| virtual doublereal | F (doublereal pr, const doublereal *work) const |
| The falloff function. More... | |
| virtual size_t | workSize () |
| The size of the work array required. More... | |
| virtual int | getType () const |
| Return an integer representing the type of the Falloff parameterization. More... | |
| virtual size_t | nParameters () const |
| Returns the number of parameters used by this parameterization. More... | |
| virtual void | getParameters (double *params) const |
| Sets params to contain, in order, \[ (A, T_3, T_1, T_2) \] . More... | |
Protected Attributes | |
| doublereal | m_a |
| parameter a in the 4-parameter Troe falloff function. Dimensionless More... | |
| doublereal | m_rt3 |
| parameter 1/T_3 in the 4-parameter Troe falloff function. [K^-1] More... | |
| doublereal | m_rt1 |
| parameter 1/T_1 in the 4-parameter Troe falloff function. [K^-1] More... | |
| doublereal | m_t2 |
| parameter T_2 in the 4-parameter Troe falloff function. [K] More... | |
The 3- or 4-parameter Troe falloff parameterization.
The falloff function defines the value of \( F \) in the following rate expression
\[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \]
where
\[ P_r = \frac{k_0 [M]}{k_{\infty}} \]
This parameterization is defined by
\[ F = F_{cent}^{1/(1 + f_1^2)} \]
where
\[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \]
\[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14 (\log_{10} P_r + C)\right) \]
\[ C = -0.4 - 0.67 \log_{10} F_{cent} \]
\[ N = 0.75 - 1.27 \log_{10} F_{cent} \]
|
virtual |
Initialization of the object.
| c | Vector of three or four doubles: The doubles are the parameters, a, T_3, T_1, and (optionally) T_2 of the Troe parameterization |
Reimplemented from Falloff.
Definition at line 25 of file Falloff.cpp.
|
virtual |
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 Falloff.
Definition at line 40 of file Falloff.cpp.
|
virtual |
The falloff function.
This is defined so that the rate coefficient is
\[ k = F(Pr)\frac{Pr}{1 + Pr}. \]
Here \( Pr \) is the reduced pressure, defined by
\[ Pr = \frac{k_0 [M]}{k_\infty}. \]
| pr | reduced pressure (dimensionless). |
| work | array of size workSize() containing cached temperature-dependent intermediate results from a prior call to updateTemp. |
Reimplemented from Falloff.
Definition at line 49 of file Falloff.cpp.
References Cantera::SmallNumber.
|
inlinevirtual |
|
inlinevirtual |
|
inlinevirtual |
Returns the number of parameters used by this parameterization.
The values of these parameters can be obtained from getParameters().
Reimplemented from Falloff.
|
virtual |
Sets params to contain, in order,
\[ (A, T_3, T_1, T_2) \]
.
Reimplemented from Falloff.
Definition at line 59 of file Falloff.cpp.
References Troe::m_a, Troe::m_rt1, Troe::m_rt3, and Troe::m_t2.
|
protected |
parameter a in the 4-parameter Troe falloff function. Dimensionless
Definition at line 160 of file Falloff.h.
Referenced by Troe::getParameters().
|
protected |
parameter 1/T_3 in the 4-parameter Troe falloff function. [K^-1]
Definition at line 163 of file Falloff.h.
Referenced by Troe::getParameters().
|
protected |
parameter 1/T_1 in the 4-parameter Troe falloff function. [K^-1]
Definition at line 166 of file Falloff.h.
Referenced by Troe::getParameters().
|
protected |
parameter T_2 in the 4-parameter Troe falloff function. [K]
Definition at line 169 of file Falloff.h.
Referenced by Troe::getParameters().
1.8.14