Cantera
2.2.1
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Statistical mechanics. More...
#include <StatMech.h>
Public Member Functions | |
StatMech () | |
Empty constructor. More... | |
StatMech (int n, doublereal tlow, doublereal thigh, doublereal pref, const doublereal *coeffs, const std::string &my_name) | |
constructor used in templated instantiations More... | |
StatMech (const StatMech &b) | |
copy constructor More... | |
StatMech & | operator= (const StatMech &b) |
assignment operator More... | |
virtual SpeciesThermoInterpType * | duplMyselfAsSpeciesThermoInterpType () const |
duplicator More... | |
virtual int | reportType () const |
Returns an integer representing the type of parameterization. More... | |
int | buildmap () |
Build a series of maps for the properties needed for species. More... | |
virtual void | updateProperties (const doublereal *tt, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const |
Update the properties for this species, given a temperature polynomial. More... | |
virtual void | updatePropertiesTemp (const doublereal temp, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const |
Compute the reference-state property of one species. More... | |
virtual void | reportParameters (size_t &n, int &type, doublereal &tlow, doublereal &thigh, doublereal &pref, doublereal *const coeffs) const |
This utility function reports back the type of parameterization and all of the parameters for the species, index. More... | |
virtual void | modifyParameters (doublereal *coeffs) |
Modify parameters for the standard state. More... | |
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SpeciesThermoInterpType (size_t n, doublereal tlow, doublereal thigh, doublereal pref) | |
SpeciesThermoInterpType (double tlow, double thigh, double pref) | |
SpeciesThermoInterpType (const SpeciesThermoInterpType &b) | |
virtual doublereal | minTemp () const |
Returns the minimum temperature that the thermo parameterization is valid. More... | |
virtual doublereal | maxTemp () const |
Returns the maximum temperature that the thermo parameterization is valid. More... | |
virtual doublereal | refPressure () const |
Returns the reference pressure (Pa) More... | |
virtual void | validate (const std::string &name) |
Check for problems with the parameterization, and generate warnings or throw and exception if any are found. More... | |
virtual size_t | speciesIndex () const |
Returns an integer representing the species index. More... | |
virtual void | setIndex (size_t index) |
virtual size_t | temperaturePolySize () const |
Number of terms in the temperature polynomial for this parameterization. More... | |
virtual void | updateTemperaturePoly (double T, double *T_poly) const |
Given the temperature T, compute the terms of the temperature polynomial T_poly. More... | |
virtual doublereal | reportHf298 (doublereal *const h298=0) const |
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More... | |
virtual void | modifyOneHf298 (const size_t k, const doublereal Hf298New) |
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More... | |
Protected Attributes | |
vector_fp | m_coeff |
array of polynomial coefficients More... | |
std::string | sp_name |
std::map< std::string, species * > | name_map |
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doublereal | m_lowT |
lowest valid temperature More... | |
doublereal | m_highT |
Highest valid temperature. More... | |
doublereal | m_Pref |
Reference state pressure. More... | |
size_t | m_index |
species index More... | |
Statistical mechanics.
Definition at line 27 of file StatMech.h.
StatMech | ( | ) |
Empty constructor.
Definition at line 13 of file StatMech.cpp.
References Cantera::warn_deprecated().
Referenced by StatMech::duplMyselfAsSpeciesThermoInterpType().
StatMech | ( | int | n, |
doublereal | tlow, | ||
doublereal | thigh, | ||
doublereal | pref, | ||
const doublereal * | coeffs, | ||
const std::string & | my_name | ||
) |
constructor used in templated instantiations
n | Species index |
tlow | Minimum temperature |
thigh | Maximum temperature |
pref | reference pressure (Pa). |
coeffs | Vector of coefficients used to set the parameters for the standard state. |
Definition at line 17 of file StatMech.cpp.
References StatMech::buildmap(), and SpeciesThermoInterpType::m_lowT.
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virtual |
duplicator
Implements SpeciesThermoInterpType.
Definition at line 46 of file StatMech.cpp.
References StatMech::StatMech().
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virtual |
Returns an integer representing the type of parameterization.
Implements SpeciesThermoInterpType.
Definition at line 51 of file StatMech.cpp.
References STAT.
int buildmap | ( | ) |
Build a series of maps for the properties needed for species.
Definition at line 56 of file StatMech.cpp.
Referenced by StatMech::StatMech().
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virtual |
Update the properties for this species, given a temperature polynomial.
This method is called with a pointer to an array containing the functions of temperature needed by this parameterization, and three pointers to arrays where the computed property values should be written. This method updates only one value in each array.
\[ \frac{C_p^0(T)}{R} = \frac{C_v^0(T)}{R} + 1 \]
Where,
\[ \frac{C_v^0(T)}{R} = \frac{C_v^{tr}(T)}{R} + \frac{C_v^{vib}(T)}{R} \]
Temperature Polynomial: tt[0] = t;
tt | vector of temperature polynomials |
cp_R | Vector of Dimensionless heat capacities. (length m_kk). |
h_RT | Vector of Dimensionless enthalpies. (length m_kk). |
s_R | Vector of Dimensionless entropies. (length m_kk). |
Reimplemented from SpeciesThermoInterpType.
Definition at line 554 of file StatMech.cpp.
References Cantera::GasConstant, and SpeciesThermoInterpType::m_index.
Referenced by StatMech::updatePropertiesTemp().
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virtual |
Compute the reference-state property of one species.
Given temperature T in K, this method updates the values of the non- dimensional heat capacity at constant pressure, enthalpy, and entropy, at the reference pressure, Pref of one of the species. The species index is used to reference into the cp_R, h_RT, and s_R arrays.
temp | Temperature (Kelvin) |
cp_R | Vector of Dimensionless heat capacities. (length m_kk). |
h_RT | Vector of Dimensionless enthalpies. (length m_kk). |
s_R | Vector of Dimensionless entropies. (length m_kk). |
Implements SpeciesThermoInterpType.
Definition at line 599 of file StatMech.cpp.
References StatMech::updateProperties().
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virtual |
This utility function reports back the type of parameterization and all of the parameters for the species, index.
All parameters are output variables
n | Species index |
type | Integer type of the standard type |
tlow | output - Minimum temperature |
thigh | output - Maximum temperature |
pref | output - reference pressure (Pa). |
coeffs | Vector of coefficients used to set the parameters for the standard state. There are 12 of them, designed to be compatible with the multiple temperature formulation. coeffs[0] is equal to one. coeffs[1] is min temperature coeffs[2] is max temperature coeffs[3+i] from i =0,9 are the coefficients themselves |
Implements SpeciesThermoInterpType.
Definition at line 608 of file StatMech.cpp.
References Cantera::GasConstant, SpeciesThermoInterpType::m_highT, SpeciesThermoInterpType::m_index, SpeciesThermoInterpType::m_lowT, SpeciesThermoInterpType::m_Pref, and STAT.
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virtual |
Modify parameters for the standard state.
coeffs | Vector of coefficients used to set the parameters for the standard state. |
Reimplemented from SpeciesThermoInterpType.
Definition at line 651 of file StatMech.cpp.
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protected |
array of polynomial coefficients
Definition at line 146 of file StatMech.h.