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Cantera
2.0
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The 4-parameter Troe falloff parameterization. More...
Public Member Functions | |
| Troe4 () | |
| Constructor. | |
| virtual | ~Troe4 () |
| Destructor. | |
| virtual void | init (const vector_fp &c) |
| Initialization of the object. | |
| virtual void | updateTemp (doublereal T, doublereal *work) const |
| Update the temperature parameters in the representation. | |
| virtual doublereal | F (doublereal pr, const doublereal *work) const |
| Function that returns F | |
| virtual size_t | workSize () |
| Utility function that returns the size of the workspace. | |
Protected Attributes | |
| doublereal | m_a |
| parameter a in the 4-parameter Troe falloff function | |
| doublereal | m_rt3 |
| parameter 1/T_3 in the 4-parameter Troe falloff function | |
| doublereal | m_rt1 |
| parameter 1/T_1 in the 4-parameter Troe falloff function | |
| doublereal | m_t2 |
| parameter T_2 in the 4-parameter Troe falloff function | |
The 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
\[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \]
\[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14 (\log_{10} P_r + C)\right) \]
\[ C = -0.4 - 0.67 \log_{10} F_{cent} \]
\[ N = 0.75 - 1.27 \log_{10} F_{cent} \]
There are a few requirements for the parameters
T_3 is required to greater than or equal to zero. If it is zero, then the term is set to zero.
T_1 is required to greater than or equal to zero. If it is zero, then the term is set to zero.
Definition at line 205 of file FalloffFactory.cpp.
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inline |
Constructor.
Definition at line 209 of file FalloffFactory.cpp.
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inlinevirtual |
Destructor.
Definition at line 213 of file FalloffFactory.cpp.
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inlinevirtual |
Initialization of the object.
| c | Vector of four doubles: The doubles are the parameters, a,, T_3, T_1, and T_2 of the SRI parameterization |
Implements Falloff.
Definition at line 221 of file FalloffFactory.cpp.
References Troe4::m_a, Troe4::m_rt1, Troe4::m_rt3, and Troe4::m_t2.
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inlinevirtual |
Update the temperature parameters in the representation.
The workspace has a length of one
| T | Temperature (Kelvin) |
| work | Vector of working space representing the temperature dependent part of the parameterization. |
Reimplemented from Falloff.
Definition at line 253 of file FalloffFactory.cpp.
References Troe4::m_a, Troe4::m_rt1, Troe4::m_rt3, Troe4::m_t2, ckr::max(), and Cantera::SmallNumber.
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inlinevirtual |
Function that returns F
| pr | Value of the reduced pressure for this reaction |
| work | Pointer to the previously saved work space |
Implements Falloff.
Definition at line 265 of file FalloffFactory.cpp.
References ckr::max(), and Cantera::SmallNumber.
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inlinevirtual |
Utility function that returns the size of the workspace.
Implements Falloff.
Definition at line 276 of file FalloffFactory.cpp.
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protected |
parameter a in the 4-parameter Troe falloff function
This is unitless
Definition at line 286 of file FalloffFactory.cpp.
Referenced by Troe4::init(), and Troe4::updateTemp().
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protected |
parameter 1/T_3 in the 4-parameter Troe falloff function
This has units of Kelvin-1
Definition at line 292 of file FalloffFactory.cpp.
Referenced by Troe4::init(), and Troe4::updateTemp().
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protected |
parameter 1/T_1 in the 4-parameter Troe falloff function
This has units of Kelvin-1
Definition at line 298 of file FalloffFactory.cpp.
Referenced by Troe4::init(), and Troe4::updateTemp().
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protected |
parameter T_2 in the 4-parameter Troe falloff function
This has units of Kelvin
Definition at line 304 of file FalloffFactory.cpp.
Referenced by Troe4::init(), and Troe4::updateTemp().
1.8.2