Added back Statmech and PecosTransport.
Rarefied gas dynamics is an import application area for Sandia, and
it represents a potentially important development direction for Cantera.
These classes provide inroads into that area.
This commit is contained in:
Harry Moffat
parent
3d5aa42e77
commit
39651964a7
34 changed files with 3152 additions and 0 deletions
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@ -12,6 +12,7 @@
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#include "SpeciesThermoMgr.h"
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#include "NasaPoly1.h"
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#include "Nasa9Poly1.h"
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#include "StatMech.h"
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#include "speciesThermoTypes.h"
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namespace Cantera
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@ -439,6 +439,65 @@ public:
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*/
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virtual doublereal cv_mole() const;
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/**
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* @returns species translational/rotational specific heat at
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* constant volume. Inferred from the species gas
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* constant and number of translational/rotational
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* degrees of freedom. The translational/rotational
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* modes are assumed to be fully populated, and are
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* given by
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* \f[
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* C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{5}{2} R_s
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* \f]
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* for diatomic molecules and
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* \f[
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* C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{3}{2} R_s
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* \f]
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* for atoms.
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*/
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virtual doublereal cv_tr(doublereal) const;
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/**
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* @returns species translational specific heat at constant volume.
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* Since the translational modes are assumed to be fully populated
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* this is simply
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* \f[
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* C^{trans}_{v,s} \equiv \frac{\partial e^{trans}_s}{\partial T} = \frac{3}{2} R_s
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* \f]
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*/
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virtual doublereal cv_trans() const;
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/**
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* @returns species rotational specific heat at constant volume.
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* By convention, we lump the translational/rotational components
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* \f[
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* C^{tr}_{v,s} \equiv C^{trans}_{v,s} + C^{rot}_{v,s}
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* \f]
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* so then
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* \f[
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* C^{rot}_{v,s} \equiv C^{tr}_{v,s} - C^{trans}_{v,s}
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* \f]
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*/
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virtual doublereal cv_rot(double atomicity) const;
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/**
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* @returns species vibrational specific heat at
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* constant volume,
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* \f[
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* C^{vib}_{v,s} = \frac{\partial e^{vib}_{v,s} }{\partial T}
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* \f]
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* where the species vibration energy \f$ e^{vib}_{v,s} \f$ is
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* - atom:
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* 0
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* - Diatomic:
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* \f[ \frac{R_s \theta_{v,s}}{e^{\theta_{v,s}/T}-1} \f]
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* - General Molecule:
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* \f[
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* \sum_i \frac{R_s \theta_{v,s,i}}{e^{\theta_{v,s,i}/T}-1}
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* \f]
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*/
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virtual doublereal cv_vib(int k, doublereal T) const;
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//! @}
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//! @name Mechanical Equation of State
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//! @{
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171
include/cantera/thermo/StatMech.h
Normal file
171
include/cantera/thermo/StatMech.h
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@ -0,0 +1,171 @@
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/**
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* @file StatMech.h
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* Header for a single-species standard state object derived
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* from
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*/
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/*
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* Copyright(2006) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*/
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#ifndef CT_STATMECH_H
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#define CT_STATMECH_H
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#include "cantera/base/global.h"
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#include "SpeciesThermoInterpType.h"
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#include "SpeciesThermoMgr.h"
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namespace Cantera
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{
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//! Statistical mechanics
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/*!
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* @ingroup spthermo
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*/
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class StatMech : public SpeciesThermoInterpType
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{
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public:
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//! Empty constructor
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StatMech();
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//! constructor used in templated instantiations
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/*!
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* @param n Species index
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* @param tlow Minimum temperature
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* @param thigh Maximum temperature
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* @param pref reference pressure (Pa).
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* @param coeffs Vector of coefficients used to set the
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* parameters for the standard state.
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*/
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StatMech(int n, doublereal tlow, doublereal thigh, doublereal pref,
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const doublereal* coeffs, const std::string& my_name);
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//! copy constructor
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/*!
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* @param b object to be copied
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*/
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StatMech(const StatMech& b);
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//! assignment operator
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/*!
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* @param b object to be copied
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*/
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StatMech& operator=(const StatMech& b);
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//! duplicator
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virtual SpeciesThermoInterpType*
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duplMyselfAsSpeciesThermoInterpType() const;
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//! Returns an integer representing the type of parameterization
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virtual int reportType() const;
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//! Build a series of maps for the properties needed for species
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int buildmap();
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//! Update the properties for this species, given a temperature polynomial
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/*!
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* This method is called with a pointer to an array containing the
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* functions of temperature needed by this parameterization, and three
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* pointers to arrays where the computed property values should be
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* written. This method updates only one value in each array.
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*
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* \f[
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* \frac{C_p^0(T)}{R} = \frac{C_v^0(T)}{R} + 1
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* \f]
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*
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* Where,
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* \f[
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* \frac{C_v^0(T)}{R} = \frac{C_v^{tr}(T)}{R} + \frac{C_v^{vib}(T)}{R}
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* \f]
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*
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* Temperature Polynomial:
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* tt[0] = t;
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*
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* @param tt vector of temperature polynomials
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* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
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* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
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* @param s_R Vector of Dimensionless entropies. (length m_kk).
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*/
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virtual void updateProperties(const doublereal* tt,
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doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const;
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//! Compute the reference-state property of one species
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/*!
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* Given temperature T in K, this method updates the values of the non-
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* dimensional heat capacity at constant pressure, enthalpy, and entropy,
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* at the reference pressure, Pref of one of the species. The species
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* index is used to reference into the cp_R, h_RT, and s_R arrays.
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*
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* @param temp Temperature (Kelvin)
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* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
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* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
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* @param s_R Vector of Dimensionless entropies. (length m_kk).
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*/
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virtual void updatePropertiesTemp(const doublereal temp,
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doublereal* cp_R, doublereal* h_RT,
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doublereal* s_R) const;
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//! This utility function reports back the type of parameterization and
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//! all of the parameters for the species, index.
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/*!
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* All parameters are output variables
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*
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* @param n Species index
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* @param type Integer type of the standard type
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* @param tlow output - Minimum temperature
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* @param thigh output - Maximum temperature
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* @param pref output - reference pressure (Pa).
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* @param coeffs Vector of coefficients used to set the
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* parameters for the standard state. There are
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* 12 of them, designed to be compatible
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* with the multiple temperature formulation.
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* coeffs[0] is equal to one.
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* coeffs[1] is min temperature
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* coeffs[2] is max temperature
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* coeffs[3+i] from i =0,9 are the coefficients themselves
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*/
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virtual void reportParameters(size_t& n, int& type,
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doublereal& tlow, doublereal& thigh,
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doublereal& pref,
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doublereal* const coeffs) const;
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//! Modify parameters for the standard state
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/*!
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* @param coeffs Vector of coefficients used to set the
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* parameters for the standard state.
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*/
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virtual void modifyParameters(doublereal* coeffs);
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protected:
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//! array of polynomial coefficients
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vector_fp m_coeff;
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std::string sp_name;
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//*generic species struct that contains everything we need here
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// achtung: add doxygen markup here
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// achtung: convert doubles to realdoubles
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struct species {
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//Nominal T-R Degrees of freedom (cv = cfs*k*T)
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doublereal cfs;
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// Mol. Wt. Molecular weight (kg/kmol)
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doublereal mol_weight;
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// number of vibrational temperatures necessary
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int nvib;
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// Theta_v Characteristic vibrational temperature(s) (K)
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doublereal theta[5];
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};
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std::map<std::string,species*> name_map;
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};
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}
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#endif
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//! This is implemented in the class Nasa9PolyMultiTempRegion in Nasa9Poly1MultiTempRegion
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#define NASA9MULTITEMP 513
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//! Properties derived from theoretical considerations
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//! This is implemented in the class statmech in StatMech.h
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#define STAT 111
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//! Surface Adsorbate Model for a species on a surface.
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//! This is implemented in the class Adsorbate.
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#define ADSORBATE 1024
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#include "transport/DustyGasTransport.h"
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#include "transport/MultiTransport.h"
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#include "transport/MixTransport.h"
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#include "transport/PecosTransport.h"
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#include "transport/LiquidTransport.h"
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#endif
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314
include/cantera/transport/PecosTransport.h
Normal file
314
include/cantera/transport/PecosTransport.h
Normal file
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@ -0,0 +1,314 @@
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/**
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* @file PecosTransport.h
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* Header file defining class PecosTransport
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*/
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// Copyright 2001 California Institute of Technology
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#ifndef CT_PECOSTRAN_H
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#define CT_PECOSTRAN_H
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#include "TransportBase.h"
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#include "cantera/numerics/DenseMatrix.h"
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namespace Cantera
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{
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class GasTransportParams;
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/**
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* Class PecosTransport implements mixture-averaged transport
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* properties for ideal gas mixtures.
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*/
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class PecosTransport : public Transport
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{
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public:
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virtual int model() const {
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return cPecosTransport;
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}
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//! Viscosity of the mixture
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/*!
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* The viscosity is computed using the Wilke mixture rule.
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* \f[
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* \mu = \sum_k \frac{\mu_k X_k}{\sum_j \Phi_{k,j} X_j}.
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* \f]
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* Here \f$ \mu_k \f$ is the viscosity of pure species \e k,
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* and
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* \f[
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* \Phi_{k,j} = \frac{\left[1
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* + \sqrt{\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_k}}\right)}\right]^2}
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* {\sqrt{8}\sqrt{1 + M_k/M_j}}
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* \f]
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* @see updateViscosity_T();
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*/
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virtual doublereal viscosity();
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virtual void getSpeciesViscosities(doublereal* const visc) {
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update_T();
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updateViscosity_T();
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copy(m_visc.begin(), m_visc.end(), visc);
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}
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//! Return the thermal diffusion coefficients
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/*!
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* For this approximation, these are all zero.
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*/
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virtual void getThermalDiffCoeffs(doublereal* const dt);
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//! Returns the mixture thermal conductivity
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/*!
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* This is computed using the lumped model,
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* \f[
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* k = k^{tr} + k^{ve}
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* \f]
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* where,
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* \f[
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* k^{tr}= 5/2 \mu_s C_{v,s}^{trans} + \mu_s C_{v,s}^{rot}
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* \f]
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* and,
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* \f[
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* k^{ve}= \mu_s C_{v,s}^{vib} + \mu_s C_{v,s}^{elec}
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* \f]
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*
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* The thermal conductivity is computed using the Wilke mixture rule.
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* \f[
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* k = \sum_s \frac{k_s X_s}{\sum_j \Phi_{s,j} X_j}.
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* \f]
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* Here \f$ k_s \f$ is the conductivity of pure species \e s,
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* and
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* \f[
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* \Phi_{s,j} = \frac{\left[1
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* + \sqrt{\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_s}}\right)}\right]^2}
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* {\sqrt{8}\sqrt{1 + M_s/M_j}}
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* \f]
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* @see updateCond_T();
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* @todo Reconcile these these formulas with the implementation
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*/
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virtual doublereal thermalConductivity();
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//! binary diffusion coefficients
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/*!
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* Using Ramshaw's self-consistent Effective Binary Diffusion
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* (1990, J. Non-Equilib. Thermo)
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*/
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virtual void getBinaryDiffCoeffs(const size_t ld, doublereal* const d);
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//! Mixture-averaged diffusion coefficients [m^2/s].
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/*!
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* For the single species case or the pure fluid case the routine returns
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* the self-diffusion coefficient. This is need to avoid a NaN result.
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*/
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virtual void getMixDiffCoeffs(doublereal* const d);
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//! Returns the mixture-averaged diffusion coefficients [m^2/s].
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//! These are the coefficients for calculating the molar diffusive fluxes
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//! from the species mole fraction gradients, computed according to
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//! Eq. 12.176 in "Chemically Reacting Flow":
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//!
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//! \f[ D_{km}^* = \frac{1-X_k}{\sum_{j \ne k}^K X_j/\mathcal{D}_{kj}} \f]
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//!
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//! @param[out] d vector of mixture-averaged diffusion coefficients for
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//! each species, length m_nsp.
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void getMixDiffCoeffsMole(doublereal* const d);
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//! Returns the mixture-averaged diffusion coefficients [m^2/s].
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//! These are the coefficients for calculating the diffusive mass fluxes
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//! from the species mass fraction gradients, computed according to
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//! Eq. 12.178 in "Chemically Reacting Flow":
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//!
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//! \f[ \frac{1}{D_{km}} = \sum_{j \ne k}^K \frac{X_j}{\mathcal{D}_{kj}} +
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//! \frac{X_k}{1-Y_k} \sum_{j \ne k}^K \frac{Y_j}{\mathcal{D}_{kj}} \f]
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//!
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//! @param[out] d vector of mixture-averaged diffusion coefficients for
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//! each species, length m_nsp.
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void getMixDiffCoeffsMass(doublereal* const d);
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virtual void getMobilities(doublereal* const mobil);
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virtual void update_T();
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/**
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* This is called the first time any transport property is requested from
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* Mixture after the concentrations have changed.
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*/
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virtual void update_C();
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//! Get the species diffusive mass fluxes wrt to the mass averaged
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//! velocity, given the gradients in mole fraction and temperature
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/*!
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* The diffusive mass flux of species \e k is computed from
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* \f[
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* \vec{j}_k = -n M_k D_k \nabla X_k + \frac{\rho_k}{\rho} \sum_r n M_r D_r \nabla X_r
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* \f]
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* This neglects pressure, forced and thermal diffusion.
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* Units for the returned fluxes are kg m-2 s-1.
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*
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* @param ndim Number of dimensions in the flux expressions
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* @param grad_T Gradient of the temperature
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* (length = ndim)
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* @param ldx Leading dimension of the grad_X array
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* (usually equal to m_nsp but not always)
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* @param grad_X Gradients of the mole fraction
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* Flat vector with the m_nsp in the inner loop.
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* length = ldx * ndim
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* @param ldf Leading dimension of the fluxes array
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* (usually equal to m_nsp but not always)
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* @param fluxes Output of the diffusive mass fluxes
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* Flat vector with the m_nsp in the inner loop.
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* length = ldx * ndim
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*/
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virtual void getSpeciesFluxes(size_t ndim,
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const doublereal* const grad_T,
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size_t ldx,
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const doublereal* const grad_X,
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size_t ldf, doublereal* const fluxes);
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//! Initialize the transport object
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/*!
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* Here we change all of the internal dimensions to be sufficient.
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* We get the object ready to do property evaluations.
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*
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* @param tr Transport parameters for all of the species in the phase.
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*/
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virtual bool initGas(GasTransportParams& tr);
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/**
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* Reads the transport table specified (currently defaults to internal file)
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*
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* Reads the user-specified transport table, appending new species
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* data and/or replacing default species data.
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*/
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void read_blottner_transport_table();
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friend class TransportFactory;
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protected:
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PecosTransport();
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private:
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//! Calculate the pressure from the ideal gas law
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doublereal pressure_ig() const {
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return (m_thermo->molarDensity() * GasConstant *
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m_thermo->temperature());
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}
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// mixture attributes
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int m_nsp;
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vector_fp m_mw;
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// polynomial fits
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std::vector<vector_fp> m_visccoeffs;
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std::vector<vector_fp> m_condcoeffs;
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std::vector<vector_fp> m_diffcoeffs;
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vector_fp m_polytempvec;
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|
||||
// blottner fits
|
||||
//int species = 20;
|
||||
double a[500], b[500], c[500];
|
||||
|
||||
// property values
|
||||
DenseMatrix m_bdiff;
|
||||
vector_fp m_visc;
|
||||
vector_fp m_sqvisc;
|
||||
vector_fp m_cond;
|
||||
|
||||
vector_fp m_molefracs;
|
||||
|
||||
std::vector<std::vector<int> > m_poly;
|
||||
std::vector<vector_fp> m_astar_poly;
|
||||
std::vector<vector_fp> m_bstar_poly;
|
||||
std::vector<vector_fp> m_cstar_poly;
|
||||
std::vector<vector_fp> m_om22_poly;
|
||||
DenseMatrix m_astar;
|
||||
DenseMatrix m_bstar;
|
||||
DenseMatrix m_cstar;
|
||||
DenseMatrix m_om22;
|
||||
|
||||
DenseMatrix m_phi; // viscosity weighting functions
|
||||
DenseMatrix m_wratjk, m_wratkj1;
|
||||
|
||||
vector_fp m_zrot;
|
||||
vector_fp m_crot;
|
||||
vector_fp m_cinternal;
|
||||
vector_fp m_eps;
|
||||
vector_fp m_alpha;
|
||||
vector_fp m_dipoleDiag;
|
||||
|
||||
doublereal m_temp, m_logt, m_kbt, m_t14, m_t32;
|
||||
doublereal m_sqrt_kbt, m_sqrt_t;
|
||||
|
||||
vector_fp m_sqrt_eps_k;
|
||||
DenseMatrix m_log_eps_k;
|
||||
vector_fp m_frot_298;
|
||||
vector_fp m_rotrelax;
|
||||
|
||||
doublereal m_lambda;
|
||||
doublereal m_viscmix;
|
||||
|
||||
// work space
|
||||
vector_fp m_spwork;
|
||||
|
||||
void updateThermal_T();
|
||||
|
||||
/**
|
||||
* Update the temperature-dependent viscosity terms. Updates the array of
|
||||
* pure species viscosities, and the weighting functions in the viscosity
|
||||
* mixture rule. The flag m_visc_ok is set to true.
|
||||
*/
|
||||
void updateViscosity_T();
|
||||
|
||||
/**
|
||||
* Update the temperature-dependent parts of the mixture-averaged
|
||||
* thermal conductivity.
|
||||
*
|
||||
* Calculated as,
|
||||
* \f[
|
||||
* k= \mu_s (5/2 * C_{v,s}^{trans} + C_{v,s}^{rot} + C_{v,s}^{vib}
|
||||
* \f]
|
||||
*/
|
||||
void updateCond_T();
|
||||
|
||||
/**
|
||||
* Update the pure-species viscosities. (Pa-s) = (kg/m/sec)
|
||||
*
|
||||
* Using Blottner fit for viscosity. Defines kinematic viscosity
|
||||
* of the form
|
||||
* \f[
|
||||
* \mu_s\left(T\right) = 0.10 \exp\left(A_s\left(\log T\right)^2 + B_s\log T + C_s\right)
|
||||
* \f]
|
||||
* where \f$ A_s \f$, \f$ B_s \f$, and \f$ C_s \f$ are constants.
|
||||
*/
|
||||
void updateSpeciesViscosities();
|
||||
|
||||
/**
|
||||
* Update the binary diffusion coefficients. These are evaluated
|
||||
* from the polynomial fits at unit pressure (1 Pa).
|
||||
*/
|
||||
void updateDiff_T();
|
||||
void correctBinDiffCoeffs();
|
||||
bool m_viscmix_ok;
|
||||
bool m_viscwt_ok;
|
||||
bool m_spvisc_ok;
|
||||
bool m_diffmix_ok;
|
||||
bool m_bindiff_ok;
|
||||
bool m_abc_ok;
|
||||
bool m_spcond_ok;
|
||||
bool m_condmix_ok;
|
||||
|
||||
int m_mode;
|
||||
|
||||
DenseMatrix m_epsilon;
|
||||
DenseMatrix m_diam;
|
||||
DenseMatrix incl;
|
||||
bool m_debug;
|
||||
|
||||
// specific heats
|
||||
vector_fp cv_rot;
|
||||
vector_fp cp_R;
|
||||
vector_fp cv_int;
|
||||
|
||||
};
|
||||
}
|
||||
#endif
|
||||
|
|
@ -54,6 +54,7 @@ const int cAqueousTransport = 750;
|
|||
const int cSimpleTransport = 770;
|
||||
const int cRadiativeTransport = 800;
|
||||
const int cWaterTransport = 721;
|
||||
const int cPecosTransport = 900;
|
||||
//! \endcond
|
||||
|
||||
// forward reference
|
||||
|
|
|
|||
|
|
@ -145,6 +145,11 @@ void GeneralSpeciesThermo::install(const std::string& name,
|
|||
refPressure_, c);
|
||||
break;
|
||||
|
||||
case STAT:
|
||||
m_sp[index] = new StatMech(index, minTemp_, maxTemp_,
|
||||
refPressure_, c, name);
|
||||
break;
|
||||
|
||||
case ADSORBATE:
|
||||
m_sp[index] = new Adsorbate(index, minTemp_, maxTemp_,
|
||||
refPressure_, c);
|
||||
|
|
|
|||
|
|
@ -94,6 +94,61 @@ doublereal IdealGasPhase::cv_mole() const
|
|||
return cp_mole() - GasConstant;
|
||||
}
|
||||
|
||||
doublereal IdealGasPhase::cv_tr(doublereal atomicity) const
|
||||
{
|
||||
// k is the species number
|
||||
int dum = 0;
|
||||
int type = m_spthermo->reportType();
|
||||
doublereal c[12];
|
||||
doublereal minTemp_;
|
||||
doublereal maxTemp_;
|
||||
doublereal refPressure_;
|
||||
|
||||
if (type != 111) {
|
||||
throw CanteraError("Error in IdealGasPhase.cpp", "cv_tr only supported for StatMech!. \n\n");
|
||||
}
|
||||
|
||||
m_spthermo->reportParams(dum, type, c, minTemp_, maxTemp_, refPressure_);
|
||||
|
||||
// see reportParameters for specific details
|
||||
return c[3];
|
||||
}
|
||||
|
||||
doublereal IdealGasPhase::cv_trans() const
|
||||
{
|
||||
return 1.5 * GasConstant;
|
||||
}
|
||||
|
||||
doublereal IdealGasPhase::cv_rot(double atom) const
|
||||
{
|
||||
return std::max(cv_tr(atom) - cv_trans(), 0.);
|
||||
}
|
||||
|
||||
doublereal IdealGasPhase::cv_vib(const int k, const doublereal T) const
|
||||
{
|
||||
|
||||
// k is the species number
|
||||
int dum = 0;
|
||||
int type = m_spthermo->reportType();
|
||||
doublereal c[12];
|
||||
doublereal minTemp_;
|
||||
doublereal maxTemp_;
|
||||
doublereal refPressure_;
|
||||
|
||||
c[0] = temperature();
|
||||
|
||||
// basic sanity check
|
||||
if (type != 111) {
|
||||
throw CanteraError("Error in IdealGasPhase.cpp", "cv_vib only supported for StatMech!. \n\n");
|
||||
}
|
||||
|
||||
m_spthermo->reportParams(dum, type, c, minTemp_, maxTemp_, refPressure_);
|
||||
|
||||
// see reportParameters for specific details
|
||||
return c[4];
|
||||
|
||||
}
|
||||
|
||||
doublereal IdealGasPhase::standardConcentration(size_t k) const
|
||||
{
|
||||
double p = pressure();
|
||||
|
|
|
|||
|
|
@ -17,6 +17,7 @@ using namespace std;
|
|||
#include "cantera/thermo/Mu0Poly.h"
|
||||
#include "Nasa9PolyMultiTempRegion.h"
|
||||
#include "cantera/thermo/Nasa9Poly1.h"
|
||||
#include "cantera/thermo/StatMech.h"
|
||||
|
||||
#include "cantera/thermo/AdsorbateThermo.h"
|
||||
#include "cantera/thermo/SpeciesThermoMgr.h"
|
||||
|
|
@ -578,6 +579,52 @@ static void installNasa9ThermoFromXML(const std::string& speciesName,
|
|||
}
|
||||
}
|
||||
|
||||
/**
|
||||
* Install a stat mech based property solver
|
||||
* for species k into a SpeciesThermo instance.
|
||||
*/
|
||||
static void installStatMechThermoFromXML(const std::string& speciesName,
|
||||
SpeciesThermo& sp, int k,
|
||||
const std::vector<XML_Node*>& tp)
|
||||
{
|
||||
const XML_Node* fptr = tp[0];
|
||||
int nRegTmp = tp.size();
|
||||
vector_fp cPoly;
|
||||
std::vector<StatMech*> regionPtrs;
|
||||
doublereal tmin = 0.0;
|
||||
doublereal tmax = 0.0;
|
||||
doublereal pref = OneAtm;
|
||||
|
||||
// Loop over all of the possible temperature regions
|
||||
for (int i = 0; i < nRegTmp; i++) {
|
||||
fptr = tp[i];
|
||||
if (fptr) {
|
||||
if (fptr->name() == "StatMech") {
|
||||
tmin = fpValue((*fptr)["Tmin"]);
|
||||
tmax = fpValue((*fptr)["Tmax"]);
|
||||
if ((*fptr).hasAttrib("P0")) {
|
||||
pref = fpValue((*fptr)["P0"]);
|
||||
}
|
||||
if ((*fptr).hasAttrib("Pref")) {
|
||||
pref = fpValue((*fptr)["Pref"]);
|
||||
}
|
||||
if (fptr->hasChild("floatArray")) {
|
||||
getFloatArray(fptr->child("floatArray"), cPoly, false);
|
||||
if (cPoly.size() != 0) {
|
||||
throw CanteraError("installStatMechThermoFromXML",
|
||||
"Expected no coeff: this is not a polynomial representation");
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
// set properties
|
||||
tmin = 0.1;
|
||||
vector_fp coeffs(1);
|
||||
coeffs[0] = 0.0;
|
||||
(&sp)->install(speciesName, k, STAT, &coeffs[0], tmin, tmax, pref);
|
||||
}
|
||||
|
||||
//! Install a Adsorbate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
|
||||
/*!
|
||||
* This is called by method installThermoForSpecies if a Adsorbate block is found in the XML input.
|
||||
|
|
@ -665,6 +712,8 @@ void SpeciesThermoFactory::installThermoForSpecies
|
|||
installMu0ThermoFromXML(speciesNode["name"], spthermo, k, f);
|
||||
} else if (f->name() == "NASA9") {
|
||||
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
|
||||
} else if (f->name() == "StatMech") {
|
||||
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
|
||||
} else if (f->name() == "adsorbate") {
|
||||
installAdsorbateThermoFromXML(speciesNode["name"], spthermo, k, *f);
|
||||
} else {
|
||||
|
|
@ -678,6 +727,8 @@ void SpeciesThermoFactory::installThermoForSpecies
|
|||
installNasaThermoFromXML(speciesNode["name"], spthermo, k, f0, f1);
|
||||
} else if (f0->name() == "Shomate" && f1->name() == "Shomate") {
|
||||
installShomateThermoFromXML(speciesNode["name"], spthermo, k, f0, f1);
|
||||
} else if (f0->name() == "StatMech") {
|
||||
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
|
||||
} else if (f0->name() == "NASA9" && f1->name() == "NASA9") {
|
||||
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
|
||||
} else {
|
||||
|
|
@ -688,6 +739,8 @@ void SpeciesThermoFactory::installThermoForSpecies
|
|||
const XML_Node* f0 = tp[0];
|
||||
if (f0->name() == "NASA9") {
|
||||
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
|
||||
} else if (f0->name() == "StatMech") {
|
||||
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
|
||||
} else {
|
||||
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
|
||||
"multiple");
|
||||
|
|
|
|||
655
src/thermo/StatMech.cpp
Normal file
655
src/thermo/StatMech.cpp
Normal file
|
|
@ -0,0 +1,655 @@
|
|||
/**
|
||||
* @file StatMech.cpp
|
||||
* \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType\endlink
|
||||
*/
|
||||
|
||||
// Copyright 2007 Sandia National Laboratories
|
||||
|
||||
#include "cantera/thermo/StatMech.h"
|
||||
#include <iostream>
|
||||
|
||||
namespace Cantera
|
||||
{
|
||||
StatMech::StatMech() {}
|
||||
|
||||
StatMech::StatMech(int n, doublereal tlow, doublereal thigh,
|
||||
doublereal pref,
|
||||
const doublereal* coeffs,
|
||||
const std::string& my_name) :
|
||||
SpeciesThermoInterpType(n, tlow, thigh, pref),
|
||||
sp_name(my_name)
|
||||
{
|
||||
// should error on zero -- cannot take ln(0)
|
||||
if (m_lowT <= 0.0) {
|
||||
throw CanteraError("Error in StatMech.cpp",
|
||||
" Cannot take 0 tmin as input. \n\n");
|
||||
}
|
||||
buildmap();
|
||||
}
|
||||
|
||||
StatMech::StatMech(const StatMech& b) :
|
||||
SpeciesThermoInterpType(b)
|
||||
{
|
||||
}
|
||||
|
||||
StatMech& StatMech::operator=(const StatMech& b)
|
||||
{
|
||||
if (&b != this) {
|
||||
SpeciesThermoInterpType::operator=(b);
|
||||
}
|
||||
return *this;
|
||||
}
|
||||
|
||||
SpeciesThermoInterpType*
|
||||
StatMech::duplMyselfAsSpeciesThermoInterpType() const
|
||||
{
|
||||
return new StatMech(*this);
|
||||
}
|
||||
|
||||
int StatMech::reportType() const
|
||||
{
|
||||
return STAT;
|
||||
}
|
||||
|
||||
int StatMech::buildmap()
|
||||
{
|
||||
|
||||
// build vector of strings
|
||||
std::vector<std::string> SS;
|
||||
|
||||
// now just iterate over name map to place each
|
||||
// string in a key
|
||||
|
||||
SS.push_back("Air");
|
||||
SS.push_back("CPAir");
|
||||
SS.push_back("Ar");
|
||||
SS.push_back("Ar+");
|
||||
SS.push_back("C");
|
||||
SS.push_back("C+");
|
||||
SS.push_back("C2");
|
||||
SS.push_back("C2H");
|
||||
SS.push_back("C2H2");
|
||||
SS.push_back("C3");
|
||||
SS.push_back("CF");
|
||||
SS.push_back("CF2");
|
||||
SS.push_back("CF3");
|
||||
SS.push_back("CF4");
|
||||
SS.push_back("CH");
|
||||
SS.push_back("CH2");
|
||||
SS.push_back("CH3");
|
||||
SS.push_back("CH4");
|
||||
SS.push_back("Cl");
|
||||
SS.push_back("Cl2");
|
||||
SS.push_back("CN");
|
||||
SS.push_back("CN+");
|
||||
SS.push_back("CO");
|
||||
SS.push_back("CO+");
|
||||
SS.push_back("CO2");
|
||||
SS.push_back("F");
|
||||
SS.push_back("F2");
|
||||
SS.push_back("H");
|
||||
SS.push_back("H+");
|
||||
SS.push_back("H2");
|
||||
SS.push_back("H2+");
|
||||
SS.push_back("H2O");
|
||||
SS.push_back("HCl");
|
||||
SS.push_back("HCN");
|
||||
SS.push_back("He");
|
||||
SS.push_back("He+");
|
||||
SS.push_back("N");
|
||||
SS.push_back("N+");
|
||||
SS.push_back("N2");
|
||||
SS.push_back("CPN2");
|
||||
SS.push_back("N2+");
|
||||
SS.push_back("Ne");
|
||||
SS.push_back("NCO");
|
||||
SS.push_back("NH");
|
||||
SS.push_back("NH+");
|
||||
SS.push_back("NH2");
|
||||
SS.push_back("NH3");
|
||||
SS.push_back("NO");
|
||||
SS.push_back("NO+");
|
||||
SS.push_back("NO2");
|
||||
SS.push_back("O");
|
||||
SS.push_back("O+");
|
||||
SS.push_back("O2");
|
||||
SS.push_back("O2+");
|
||||
SS.push_back("OH");
|
||||
SS.push_back("Si");
|
||||
SS.push_back("SiO");
|
||||
SS.push_back("e");
|
||||
|
||||
// now place each species in a map
|
||||
size_t ii;
|
||||
for (ii=0; ii < SS.size(); ii++) {
|
||||
name_map[SS[ii]]=(new species);
|
||||
|
||||
// init to crazy defaults
|
||||
name_map[SS[ii]]->nvib = -1;
|
||||
name_map[SS[ii]]->cfs = -1;
|
||||
name_map[SS[ii]]->mol_weight = -1;
|
||||
|
||||
name_map[SS[ii]]->theta[0] =0.0;
|
||||
name_map[SS[ii]]->theta[1] =0.0;
|
||||
name_map[SS[ii]]->theta[2] =0.0;
|
||||
name_map[SS[ii]]->theta[3] =0.0;
|
||||
name_map[SS[ii]]->theta[4] =0.0;
|
||||
}
|
||||
|
||||
// now set all species information
|
||||
|
||||
// build Air
|
||||
name_map["Air"]->cfs = 2.5;
|
||||
name_map["Air"]->mol_weight=28.96;
|
||||
name_map["Air"]->nvib=0;
|
||||
|
||||
// build CPAir
|
||||
name_map["CPAir"]->cfs = 2.5;
|
||||
name_map["CPAir"]->mol_weight=28.96;
|
||||
name_map["CPAir"]->nvib=0;
|
||||
|
||||
// build Ar
|
||||
name_map["Ar"]->cfs = 1.5;
|
||||
name_map["Ar"]->mol_weight=39.944;
|
||||
name_map["Ar"]->nvib=0;
|
||||
|
||||
// build Ar+
|
||||
name_map["Ar+"]->cfs = 1.5;
|
||||
name_map["Ar+"]->mol_weight=39.94345;
|
||||
name_map["Ar+"]->nvib=0;
|
||||
|
||||
// build C
|
||||
name_map["C"]->cfs = 1.5;
|
||||
name_map["C"]->mol_weight=12.011;
|
||||
name_map["C"]->nvib=0;
|
||||
|
||||
// build C+
|
||||
name_map["C+"]->cfs = 1.5;
|
||||
name_map["C+"]->mol_weight=12.01045;
|
||||
name_map["C+"]->nvib=0;
|
||||
|
||||
// C2
|
||||
name_map["C2"]->cfs=2.5;
|
||||
name_map["C2"]->mol_weight=24.022;
|
||||
name_map["C2"]->nvib=1;
|
||||
name_map["C2"]->theta[0]=2.6687e3;
|
||||
|
||||
// C2H
|
||||
name_map["C2H"]->cfs=2.5;
|
||||
name_map["C2H"]->mol_weight=25.03;
|
||||
name_map["C2H"]->nvib=3;
|
||||
name_map["C2H"]->theta[0]=5.20100e+03;
|
||||
name_map["C2H"]->theta[1]=7.20000e+03;
|
||||
name_map["C2H"]->theta[2]=2.66100e+03;
|
||||
|
||||
// C2H2
|
||||
name_map["C2H2"]->cfs=2.5;
|
||||
name_map["C2H2"]->mol_weight=26.038;
|
||||
name_map["C2H2"]->nvib=5;
|
||||
name_map["C2H2"]->theta[0]=4.85290e+03;
|
||||
name_map["C2H2"]->theta[1]=2.84000e+03;
|
||||
name_map["C2H2"]->theta[2]=4.72490e+03;
|
||||
name_map["C2H2"]->theta[3]=8.81830e+02;
|
||||
name_map["C2H2"]->theta[4]=1.05080e+03;
|
||||
|
||||
// C3
|
||||
name_map["C3"]->cfs=2.5;
|
||||
name_map["C3"]->mol_weight=36.033;
|
||||
name_map["C3"]->nvib=3;
|
||||
name_map["C3"]->theta[0]=1.84500e+03;
|
||||
name_map["C3"]->theta[1]=7.78700e+02;
|
||||
name_map["C3"]->theta[2]=3.11760e+03;
|
||||
|
||||
// CF
|
||||
name_map["CF"]->cfs=2.5;
|
||||
name_map["CF"]->mol_weight=31.00940;
|
||||
name_map["CF"]->nvib=1;
|
||||
name_map["CF"]->theta[0]=1.88214e+03;
|
||||
|
||||
// CF2
|
||||
name_map["CF2"]->cfs=3;
|
||||
name_map["CF2"]->mol_weight=50.00780;
|
||||
name_map["CF2"]->nvib=3;
|
||||
name_map["CF2"]->theta[0]=1.76120e+03;
|
||||
name_map["CF2"]->theta[1]=9.56820e+02;
|
||||
name_map["CF2"]->theta[2]=1.60000e+03;
|
||||
|
||||
// CF3
|
||||
name_map["CF3"]->cfs=3;
|
||||
name_map["CF3"]->mol_weight=69.00620;
|
||||
name_map["CF3"]->nvib=4;
|
||||
name_map["CF3"]->theta[0]=1.56800e+03;
|
||||
name_map["CF3"]->theta[1]=1.00900e+03;
|
||||
name_map["CF3"]->theta[2]=1.81150e+03;
|
||||
name_map["CF3"]->theta[3]=7.36680e+02;
|
||||
|
||||
// CF4
|
||||
name_map["CF4"]->cfs=3;
|
||||
name_map["CF4"]->mol_weight=88.00460;
|
||||
name_map["CF4"]->nvib=4;
|
||||
name_map["CF4"]->theta[0]=1.30720e+03;
|
||||
name_map["CF4"]->theta[1]=6.25892e+02;
|
||||
name_map["CF4"]->theta[2]=1.84540e+03;
|
||||
name_map["CF4"]->theta[3]=9.08950e+02;
|
||||
|
||||
// CH
|
||||
name_map["CH"]->cfs=2.5;
|
||||
name_map["CH"]->mol_weight=13.01900;
|
||||
name_map["CH"]->nvib=1;
|
||||
name_map["CH"]->theta[0]=4.11290e+03;
|
||||
|
||||
// CH2
|
||||
name_map["CH2"]->cfs=3;
|
||||
name_map["CH2"]->mol_weight=14.02700;
|
||||
name_map["CH2"]->nvib=3;
|
||||
name_map["CH2"]->theta[0]=4.31650e+03;
|
||||
name_map["CH2"]->theta[1]=1.95972e+03;
|
||||
name_map["CH2"]->theta[2]=4.60432e+03;
|
||||
|
||||
// CH3
|
||||
name_map["CH3"]->cfs=3;
|
||||
name_map["CH3"]->mol_weight=15.03500;
|
||||
name_map["CH3"]->nvib=4;
|
||||
name_map["CH3"]->theta[0]=4.31650e+03;
|
||||
name_map["CH3"]->theta[1]=8.73370e+02;
|
||||
name_map["CH3"]->theta[2]=4.54960e+03;
|
||||
name_map["CH3"]->theta[3]=2.01150e+03;
|
||||
|
||||
// CH4
|
||||
name_map["CH4"]->cfs=3;
|
||||
name_map["CH4"]->mol_weight=16.04300;
|
||||
name_map["CH4"]->nvib=4;
|
||||
name_map["CH4"]->theta[0]=4.19660e+03;
|
||||
name_map["CH4"]->theta[1]=2.20620e+03;
|
||||
name_map["CH4"]->theta[2]=4.34450e+03;
|
||||
name_map["CH4"]->theta[3]=1.88600e+03;
|
||||
|
||||
// Cl
|
||||
name_map["Cl"]->cfs=1.5;
|
||||
name_map["Cl"]->mol_weight=35.45300;
|
||||
name_map["Cl"]->nvib=0;
|
||||
|
||||
// Cl2
|
||||
name_map["Cl2"]->cfs=2.5;
|
||||
name_map["Cl2"]->mol_weight=70.96;
|
||||
name_map["Cl2"]->nvib=1;
|
||||
name_map["Cl2"]->theta[0]=8.05355e+02;
|
||||
|
||||
// CN
|
||||
name_map["CN"]->cfs=2.5;
|
||||
name_map["CN"]->mol_weight=26.01900;
|
||||
name_map["CN"]->nvib=1;
|
||||
name_map["CN"]->theta[0]=2.97610e+03;
|
||||
|
||||
// CN+
|
||||
name_map["CN+"]->cfs=2.5;
|
||||
name_map["CN+"]->mol_weight=26.01845;
|
||||
name_map["CN+"]->nvib=1;
|
||||
name_map["CN+"]->theta[0]=2.92520e+03;
|
||||
|
||||
// CO
|
||||
name_map["CO"]->cfs=2.5;
|
||||
name_map["CO"]->mol_weight=28.01100;
|
||||
name_map["CO"]->nvib=1;
|
||||
name_map["CO"]->theta[0]=3.12200e+03;
|
||||
|
||||
// CO+
|
||||
name_map["CO+"]->cfs=2.5;
|
||||
name_map["CO+"]->mol_weight=28.01045;
|
||||
name_map["CO+"]->nvib=1;
|
||||
name_map["CO+"]->theta[0]=3.18800e+03;
|
||||
|
||||
// CO2
|
||||
name_map["CO2"]->cfs=2.5;
|
||||
name_map["CO2"]->mol_weight=44.01100;
|
||||
name_map["CO2"]->nvib=3;
|
||||
name_map["CO2"]->theta[0]=1.91870e+03;
|
||||
name_map["CO2"]->theta[1]=9.59660e+02;
|
||||
name_map["CO2"]->theta[2]=3.38210e+03;
|
||||
|
||||
// F
|
||||
name_map["F"]->cfs=1.5;
|
||||
name_map["F"]->mol_weight=18.99840;
|
||||
name_map["F"]->nvib=0;
|
||||
|
||||
// F2
|
||||
name_map["F2"]->cfs=2.5;
|
||||
name_map["F2"]->mol_weight=37.99680;
|
||||
name_map["F2"]->nvib=1;
|
||||
name_map["F2"]->theta[0]=1.32020e+03;
|
||||
|
||||
// H
|
||||
name_map["H"]->cfs=1.5;
|
||||
name_map["H"]->mol_weight=1;
|
||||
name_map["H"]->nvib=0;
|
||||
|
||||
// H+
|
||||
name_map["H+"]->cfs=1.5;
|
||||
name_map["H+"]->mol_weight=1.00745;
|
||||
name_map["H+"]->nvib=0;
|
||||
|
||||
// H2
|
||||
name_map["H2"]->cfs=2.5;
|
||||
name_map["H2"]->mol_weight=2.01600;
|
||||
name_map["H2"]->nvib=1;
|
||||
name_map["H2"]->theta[0]=6.33140e+03;
|
||||
|
||||
// H2+
|
||||
name_map["H2+"]->cfs=2.5;
|
||||
name_map["H2+"]->mol_weight=2.01545;
|
||||
name_map["H2+"]->nvib=1;
|
||||
name_map["H2+"]->theta[0]=3.34280e+03;
|
||||
|
||||
// H2O
|
||||
name_map["H2O"]->cfs=3.0;
|
||||
name_map["H2O"]->mol_weight=18.01600;
|
||||
name_map["H2O"]->nvib=3;
|
||||
name_map["H2O"]->theta[0]=5.26130e+03;
|
||||
name_map["H2O"]->theta[1]=2.29460e+03;
|
||||
name_map["H2O"]->theta[2]=5.40395e+03;
|
||||
|
||||
// HCl
|
||||
name_map["HCl"]->cfs=2.5;
|
||||
name_map["HCl"]->mol_weight=36.46100;
|
||||
name_map["HCl"]->nvib=1;
|
||||
name_map["HCl"]->theta[0]=4.30330e+03;
|
||||
|
||||
// HCN
|
||||
name_map["HCN"]->cfs=2.5;
|
||||
name_map["HCN"]->mol_weight=27.02700;
|
||||
name_map["HCN"]->nvib=3;
|
||||
name_map["HCN"]->theta[0]=3.01620e+03;
|
||||
name_map["HCN"]->theta[1]=1.02660e+03;
|
||||
name_map["HCN"]->theta[2]=4.76450e+03;
|
||||
|
||||
// He
|
||||
name_map["He"]->cfs=1.5;
|
||||
name_map["He"]->mol_weight=4.00300;
|
||||
name_map["He"]->nvib=0;
|
||||
|
||||
// He+
|
||||
name_map["He+"]->cfs=1.5;
|
||||
name_map["He+"]->mol_weight=4.00245;
|
||||
name_map["He+"]->nvib=0;
|
||||
|
||||
// N
|
||||
name_map["N"]->cfs=1.5;
|
||||
name_map["N"]->mol_weight=14.008;
|
||||
name_map["N"]->nvib=0;
|
||||
|
||||
// Ne
|
||||
name_map["Ne"]->cfs=1.5;
|
||||
name_map["Ne"]->mol_weight=20.17900;
|
||||
name_map["Ne"]->nvib=0;
|
||||
|
||||
// N+
|
||||
name_map["N+"]->cfs=1.5;
|
||||
name_map["N+"]->mol_weight=14.00745;
|
||||
name_map["N+"]->nvib=0;
|
||||
|
||||
// N2
|
||||
name_map["N2"]->cfs=2.5;
|
||||
name_map["N2"]->mol_weight=28.01600;
|
||||
name_map["N2"]->nvib=1;
|
||||
name_map["N2"]->theta[0]=3.39500e+03;
|
||||
|
||||
// N2+
|
||||
name_map["N2+"]->cfs=2.5;
|
||||
name_map["N2+"]->mol_weight=28.01545;
|
||||
name_map["N2+"]->nvib=1;
|
||||
name_map["N2+"]->theta[0]=3.17580e+03;
|
||||
|
||||
// CPN2
|
||||
name_map["CPN2"]->cfs=2.5;
|
||||
name_map["CPN2"]->mol_weight=28.01600;
|
||||
name_map["CPN2"]->nvib=0;
|
||||
|
||||
// NCO
|
||||
name_map["NCO"]->cfs=2.5;
|
||||
name_map["NCO"]->mol_weight=42.01900;
|
||||
name_map["NCO"]->nvib=3;
|
||||
name_map["NCO"]->theta[0]=1.83600e+03;
|
||||
name_map["NCO"]->theta[1]=7.67100e+02;
|
||||
name_map["NCO"]->theta[2]=2.76800e+03;
|
||||
|
||||
// NH
|
||||
name_map["NH"]->cfs=2.5;
|
||||
name_map["NH"]->mol_weight=15.01600;
|
||||
name_map["NH"]->nvib=1;
|
||||
name_map["NH"]->theta[0]=4.72240e+03;
|
||||
|
||||
// NH+
|
||||
name_map["NH+"]->cfs=2.5;
|
||||
name_map["NH+"]->mol_weight=15.01545;
|
||||
name_map["NH+"]->nvib=0;
|
||||
|
||||
// NH2
|
||||
name_map["NH2"]->cfs=2.5;
|
||||
name_map["NH2"]->mol_weight=16.02400;
|
||||
name_map["NH2"]->nvib=0;
|
||||
|
||||
// NH3
|
||||
name_map["NH3"]->cfs=2.5;
|
||||
name_map["NH3"]->mol_weight=17.03200;
|
||||
name_map["NH3"]->nvib=4;
|
||||
name_map["NH3"]->theta[0]=4.78100e+03;
|
||||
name_map["NH3"]->theta[1]=1.47040e+03;
|
||||
name_map["NH3"]->theta[2]=4.95440e+03;
|
||||
name_map["NH3"]->theta[3]=2.34070e+03;
|
||||
|
||||
// NO
|
||||
name_map["NO"]->cfs=2.5;
|
||||
name_map["NO"]->mol_weight=30.00800;
|
||||
name_map["NO"]->nvib=1;
|
||||
name_map["NO"]->theta[0]=2.81700e+03;
|
||||
|
||||
// NO+
|
||||
name_map["NO+"]->cfs=2.5;
|
||||
name_map["NO+"]->mol_weight=30.00745;
|
||||
name_map["NO+"]->nvib=1;
|
||||
name_map["NO+"]->theta[0]=3.42100e+03;
|
||||
|
||||
// NO2
|
||||
name_map["NO2"]->cfs=3;
|
||||
name_map["NO2"]->mol_weight=46.00800;
|
||||
name_map["NO2"]->nvib=3;
|
||||
name_map["NO2"]->theta[0]=1.07900e+03;
|
||||
name_map["NO2"]->theta[1]=1.90000e+03;
|
||||
name_map["NO2"]->theta[2]=2.32700e+03;
|
||||
|
||||
// O
|
||||
name_map["O"]->cfs=1.5;
|
||||
name_map["O"]->mol_weight=16.000;
|
||||
name_map["O"]->nvib=0;
|
||||
|
||||
// O+
|
||||
name_map["O+"]->cfs=1.5;
|
||||
name_map["O+"]->mol_weight=15.99945;
|
||||
name_map["O+"]->nvib=0;
|
||||
|
||||
// O2
|
||||
name_map["O2"]->cfs=2.5;
|
||||
name_map["O2"]->mol_weight=32.00000;
|
||||
name_map["O2"]->nvib=1;
|
||||
name_map["O2"]->theta[0]=2.23900e+03;
|
||||
|
||||
// O2
|
||||
name_map["O2+"]->cfs=2.5;
|
||||
name_map["O2+"]->mol_weight=31.99945;
|
||||
name_map["O2+"]->nvib=1;
|
||||
name_map["O2+"]->theta[0]=2.74120e+03;
|
||||
|
||||
// OH
|
||||
name_map["OH"]->cfs=2.5;
|
||||
name_map["OH"]->mol_weight=17.00800;
|
||||
name_map["OH"]->nvib=1;
|
||||
name_map["OH"]->theta[0]=5.37820e+03;
|
||||
|
||||
// Si
|
||||
name_map["Si"]->cfs=1.5;
|
||||
name_map["Si"]->mol_weight=28.08550;
|
||||
name_map["Si"]->nvib=0;
|
||||
|
||||
// SiO
|
||||
name_map["SiO"]->cfs=2.5;
|
||||
name_map["SiO"]->mol_weight=44.08550;
|
||||
name_map["SiO"]->nvib=1;
|
||||
name_map["SiO"]->theta[0]=1.78640e+03;
|
||||
|
||||
// electron
|
||||
name_map["e"]->cfs=1.5;
|
||||
name_map["e"]->mol_weight=0.00055;
|
||||
name_map["e"]->nvib=0;
|
||||
|
||||
for (ii=0; ii < SS.size(); ii++) {
|
||||
// check nvib was initialized for all species
|
||||
if (name_map[SS[ii]]->nvib == -1) {
|
||||
std::cout << name_map[SS[ii]]->nvib << std::endl;
|
||||
throw CanteraError("Error in StatMech.cpp",
|
||||
"nvib not initialized!. \n\n");
|
||||
|
||||
} else {
|
||||
// check that theta is initialized
|
||||
for (int i=0; i<name_map[SS[ii]]->nvib; i++) {
|
||||
if (name_map[SS[ii]]->theta[i] <= 0.0) {
|
||||
throw CanteraError("Error in StatMech.cpp",
|
||||
"theta not initialized!. \n\n");
|
||||
}
|
||||
}
|
||||
|
||||
// check that no non-zero theta exist
|
||||
// for any theta larger than nvib!
|
||||
for (int i=name_map[SS[ii]]->nvib; i<5; i++) {
|
||||
if (name_map[SS[ii]]->theta[i] != 0.0) {
|
||||
std::string err = "bad theta value for "+SS[ii]+"\n";
|
||||
throw CanteraError("StatMech.cpp",err);
|
||||
}
|
||||
} // done with for loop
|
||||
}
|
||||
|
||||
// check mol weight was initialized for all species
|
||||
if (name_map[SS[ii]]->mol_weight == -1) {
|
||||
std::cout << name_map[SS[ii]]->mol_weight << std::endl;
|
||||
throw CanteraError("Error in StatMech.cpp",
|
||||
"mol_weight not initialized!. \n\n");
|
||||
|
||||
}
|
||||
|
||||
// cfs was initialized for all species
|
||||
if (name_map[SS[ii]]->cfs == -1) {
|
||||
std::cout << name_map[SS[ii]]->cfs << std::endl;
|
||||
throw CanteraError("Error in StatMech.cpp",
|
||||
"cfs not initialized!. \n\n");
|
||||
|
||||
}
|
||||
|
||||
} // done with sanity checks
|
||||
|
||||
// mark it zero, dude
|
||||
return 0;
|
||||
}
|
||||
|
||||
void StatMech::updateProperties(const doublereal* tt,
|
||||
doublereal* cp_R, doublereal* h_RT,
|
||||
doublereal* s_R) const
|
||||
{
|
||||
|
||||
std::map<std::string,species*>::iterator it;
|
||||
|
||||
// get species name, to gather species properties
|
||||
species* s;
|
||||
|
||||
// pointer to map location of particular species
|
||||
if (name_map.find(sp_name) != name_map.end()) {
|
||||
s = name_map.find(sp_name)->second;
|
||||
} else {
|
||||
//std::cout << sp_name << std::endl;
|
||||
throw CanteraError("StatMech.cpp",
|
||||
"species properties not found!. \n\n");
|
||||
}
|
||||
|
||||
// translational + rotational specific heat
|
||||
doublereal ctr = 0.0;
|
||||
double theta = 0.0;
|
||||
|
||||
// 5/2 * R for molecules, 3/2 * R for atoms
|
||||
ctr += GasConstant * s->cfs;
|
||||
|
||||
// vibrational energy
|
||||
for (int i=0; i< s->nvib; i++) {
|
||||
theta = s->theta[i];
|
||||
ctr += GasConstant * theta * (theta* exp(theta/tt[0])/(tt[0]*tt[0]))/((exp(theta/tt[0])-1) * (exp(theta/tt[0])-1));
|
||||
}
|
||||
|
||||
// Cp = Cv + R
|
||||
doublereal cpdivR = ctr/GasConstant + 1;
|
||||
|
||||
// ACTUNG: fix enthalpy and entropy
|
||||
doublereal hdivRT = 0.0;
|
||||
doublereal sdivR = 0.0;
|
||||
|
||||
// return the computed properties in the location in the output
|
||||
// arrays for this species
|
||||
cp_R[m_index] = cpdivR;
|
||||
h_RT[m_index] = hdivRT;
|
||||
s_R [m_index] = sdivR;
|
||||
}
|
||||
|
||||
void StatMech::updatePropertiesTemp(const doublereal temp,
|
||||
doublereal* cp_R, doublereal* h_RT,
|
||||
doublereal* s_R) const
|
||||
{
|
||||
double tPoly[1];
|
||||
tPoly[0] = temp;
|
||||
updateProperties(tPoly, cp_R, h_RT, s_R);
|
||||
}
|
||||
|
||||
void StatMech::reportParameters(size_t& n, int& type,
|
||||
doublereal& tlow, doublereal& thigh,
|
||||
doublereal& pref,
|
||||
doublereal* const coeffs) const
|
||||
{
|
||||
species* s;
|
||||
|
||||
n = m_index;
|
||||
type = STAT;
|
||||
tlow = m_lowT;
|
||||
thigh = m_highT;
|
||||
pref = m_Pref;
|
||||
for (int i = 0; i < 9; i++) {
|
||||
coeffs[i] = 0.0;
|
||||
}
|
||||
doublereal temp = coeffs[0];
|
||||
coeffs[1] = m_lowT;
|
||||
coeffs[2] = m_highT;
|
||||
|
||||
// get species name, to gather species properties
|
||||
// pointer to map location of particular species
|
||||
if (name_map.find(sp_name) != name_map.end()) {
|
||||
s = name_map.find(sp_name)->second;
|
||||
} else {
|
||||
//std::cout << sp_name << std::endl;
|
||||
throw CanteraError("StatMech.cpp",
|
||||
"species properties not found!. \n\n");
|
||||
}
|
||||
|
||||
double theta = 0.0;
|
||||
doublereal cvib = 0;
|
||||
|
||||
// vibrational energy
|
||||
for (int i=0; i< s->nvib; i++) {
|
||||
theta = s->theta[i];
|
||||
cvib += GasConstant * theta * (theta* exp(theta/temp)/(temp*temp))/((exp(theta/temp)-1) * (exp(theta/temp)-1));
|
||||
}
|
||||
|
||||
// load vibrational energy
|
||||
coeffs[3] = GasConstant * s->cfs;
|
||||
coeffs[4] = cvib;
|
||||
|
||||
}
|
||||
|
||||
void StatMech::modifyParameters(doublereal* coeffs)
|
||||
{
|
||||
}
|
||||
|
||||
}
|
||||
592
src/transport/PecosTransport.cpp
Executable file
592
src/transport/PecosTransport.cpp
Executable file
|
|
@ -0,0 +1,592 @@
|
|||
/**
|
||||
* @file PecosTransport.cpp
|
||||
* Mixture-averaged transport properties.
|
||||
*/
|
||||
|
||||
#include "cantera/thermo/ThermoPhase.h"
|
||||
#include "cantera/transport/PecosTransport.h"
|
||||
#include "cantera/base/utilities.h"
|
||||
#include "cantera/transport/TransportParams.h"
|
||||
#include "cantera/transport/TransportFactory.h"
|
||||
#include "cantera/base/stringUtils.h"
|
||||
#include "cantera/thermo/IdealGasPhase.h"
|
||||
|
||||
#include <sstream>
|
||||
|
||||
using namespace std;
|
||||
|
||||
namespace Cantera
|
||||
{
|
||||
|
||||
PecosTransport::PecosTransport() :
|
||||
m_nsp(0),
|
||||
m_temp(-1.0),
|
||||
m_logt(0.0)
|
||||
{
|
||||
}
|
||||
|
||||
bool PecosTransport::initGas(GasTransportParams& tr)
|
||||
{
|
||||
// constant substance attributes
|
||||
m_thermo = tr.thermo;
|
||||
m_nsp = m_thermo->nSpecies();
|
||||
|
||||
// make a local copy of the molecular weights
|
||||
m_mw.resize(m_nsp);
|
||||
copy(m_thermo->molecularWeights().begin(),
|
||||
m_thermo->molecularWeights().end(), m_mw.begin());
|
||||
|
||||
// copy polynomials and parameters into local storage
|
||||
m_poly = tr.poly;
|
||||
m_visccoeffs = tr.visccoeffs;
|
||||
m_condcoeffs = tr.condcoeffs;
|
||||
m_diffcoeffs = tr.diffcoeffs;
|
||||
|
||||
m_zrot = tr.zrot;
|
||||
m_crot = tr.crot;
|
||||
m_epsilon = tr.epsilon;
|
||||
m_mode = tr.mode_;
|
||||
m_diam = tr.diam;
|
||||
m_eps = tr.eps;
|
||||
m_alpha = tr.alpha;
|
||||
m_dipoleDiag.resize(m_nsp);
|
||||
for (int i = 0; i < m_nsp; i++) {
|
||||
m_dipoleDiag[i] = tr.dipole(i,i);
|
||||
}
|
||||
|
||||
m_phi.resize(m_nsp, m_nsp, 0.0);
|
||||
m_wratjk.resize(m_nsp, m_nsp, 0.0);
|
||||
m_wratkj1.resize(m_nsp, m_nsp, 0.0);
|
||||
int j, k;
|
||||
for (j = 0; j < m_nsp; j++)
|
||||
for (k = j; k < m_nsp; k++) {
|
||||
m_wratjk(j,k) = sqrt(m_mw[j]/m_mw[k]);
|
||||
m_wratjk(k,j) = sqrt(m_wratjk(j,k));
|
||||
m_wratkj1(j,k) = sqrt(1.0 + m_mw[k]/m_mw[j]);
|
||||
}
|
||||
|
||||
m_polytempvec.resize(5);
|
||||
m_visc.resize(m_nsp);
|
||||
m_sqvisc.resize(m_nsp);
|
||||
m_cond.resize(m_nsp);
|
||||
m_bdiff.resize(m_nsp, m_nsp);
|
||||
|
||||
m_molefracs.resize(m_nsp);
|
||||
m_spwork.resize(m_nsp);
|
||||
|
||||
// set flags all false
|
||||
m_viscmix_ok = false;
|
||||
m_viscwt_ok = false;
|
||||
m_spvisc_ok = false;
|
||||
m_spcond_ok = false;
|
||||
m_condmix_ok = false;
|
||||
m_spcond_ok = false;
|
||||
m_diffmix_ok = false;
|
||||
m_abc_ok = false;
|
||||
|
||||
// read blottner fit parameters (A,B,C)
|
||||
read_blottner_transport_table();
|
||||
|
||||
// set specific heats
|
||||
cv_rot.resize(m_nsp);
|
||||
cp_R.resize(m_nsp);
|
||||
cv_int.resize(m_nsp);
|
||||
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
cv_rot[k] = tr.crot[k];
|
||||
cp_R[k] = ((IdealGasPhase*)tr.thermo)->cp_R_ref()[k];
|
||||
cv_int[k] = cp_R[k] - 2.5 - cv_rot[k];
|
||||
}
|
||||
return true;
|
||||
}
|
||||
|
||||
doublereal PecosTransport::viscosity()
|
||||
{
|
||||
update_T();
|
||||
update_C();
|
||||
|
||||
if (m_viscmix_ok) {
|
||||
return m_viscmix;
|
||||
}
|
||||
|
||||
doublereal vismix = 0.0;
|
||||
int k;
|
||||
// update m_visc and m_phi if necessary
|
||||
if (!m_viscwt_ok) {
|
||||
updateViscosity_T();
|
||||
}
|
||||
|
||||
multiply(m_phi, DATA_PTR(m_molefracs), DATA_PTR(m_spwork));
|
||||
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
vismix += m_molefracs[k] * m_visc[k]/m_spwork[k]; //denom;
|
||||
}
|
||||
m_viscmix = vismix;
|
||||
return vismix;
|
||||
}
|
||||
|
||||
void PecosTransport::getBinaryDiffCoeffs(const size_t ld, doublereal* const d)
|
||||
{
|
||||
int i,j;
|
||||
|
||||
update_T();
|
||||
|
||||
// if necessary, evaluate the binary diffusion coefficents
|
||||
if (!m_bindiff_ok) {
|
||||
updateDiff_T();
|
||||
}
|
||||
|
||||
doublereal rp = 1.0/pressure_ig();
|
||||
for (i = 0; i < m_nsp; i++)
|
||||
for (j = 0; j < m_nsp; j++) {
|
||||
d[ld*j + i] = rp * m_bdiff(i,j);
|
||||
}
|
||||
}
|
||||
|
||||
void PecosTransport::getMobilities(doublereal* const mobil)
|
||||
{
|
||||
int k;
|
||||
getMixDiffCoeffs(DATA_PTR(m_spwork));
|
||||
doublereal c1 = ElectronCharge / (Boltzmann * m_temp);
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
mobil[k] = c1 * m_spwork[k] * m_thermo->charge(k);
|
||||
}
|
||||
}
|
||||
|
||||
doublereal PecosTransport::thermalConductivity()
|
||||
{
|
||||
int k;
|
||||
doublereal lambda = 0.0;
|
||||
|
||||
update_T();
|
||||
update_C();
|
||||
|
||||
// update m_cond and m_phi if necessary
|
||||
if (!m_spcond_ok) {
|
||||
updateCond_T();
|
||||
}
|
||||
if (!m_condmix_ok) {
|
||||
|
||||
multiply(m_phi, DATA_PTR(m_molefracs), DATA_PTR(m_spwork));
|
||||
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
lambda += m_molefracs[k] * m_cond[k]/m_spwork[k]; //denom;
|
||||
}
|
||||
|
||||
}
|
||||
m_lambda = lambda;
|
||||
return m_lambda;
|
||||
|
||||
}
|
||||
|
||||
void PecosTransport::getThermalDiffCoeffs(doublereal* const dt)
|
||||
{
|
||||
int k;
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
dt[k] = 0.0;
|
||||
}
|
||||
}
|
||||
|
||||
void PecosTransport::getSpeciesFluxes(size_t ndim,
|
||||
const doublereal* const grad_T,
|
||||
size_t ldx, const doublereal* const grad_X,
|
||||
size_t ldf, doublereal* const fluxes)
|
||||
{
|
||||
size_t n = 0;
|
||||
int k;
|
||||
|
||||
update_T();
|
||||
update_C();
|
||||
|
||||
getMixDiffCoeffs(DATA_PTR(m_spwork));
|
||||
|
||||
const vector_fp& mw = m_thermo->molecularWeights();
|
||||
const doublereal* y = m_thermo->massFractions();
|
||||
doublereal rhon = m_thermo->molarDensity();
|
||||
|
||||
vector_fp sum(ndim,0.0);
|
||||
|
||||
doublereal correction=0.0;
|
||||
// grab 2nd (summation) term -- still need to multiply by mass fraction (\rho_s / \rho)
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
correction += rhon * mw[k] * m_spwork[k] * grad_X[n*ldx + k];
|
||||
}
|
||||
|
||||
for (n = 0; n < ndim; n++) {
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
fluxes[n*ldf + k] = -rhon * mw[k] * m_spwork[k] * grad_X[n*ldx + k] + y[k]*correction;
|
||||
sum[n] += fluxes[n*ldf + k];
|
||||
}
|
||||
}
|
||||
// add correction flux to enforce sum to zero
|
||||
for (n = 0; n < ndim; n++) {
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
fluxes[n*ldf + k] -= y[k]*sum[n];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
void PecosTransport::getMixDiffCoeffs(doublereal* const d)
|
||||
{
|
||||
update_T();
|
||||
update_C();
|
||||
|
||||
// update the binary diffusion coefficients if necessary
|
||||
if (!m_bindiff_ok) {
|
||||
updateDiff_T();
|
||||
}
|
||||
|
||||
int k, j;
|
||||
doublereal mmw = m_thermo->meanMolecularWeight();
|
||||
doublereal sumxw = 0.0, sum2;
|
||||
doublereal p = pressure_ig();
|
||||
if (m_nsp == 1) {
|
||||
d[0] = m_bdiff(0,0) / p;
|
||||
} else {
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
sumxw += m_molefracs[k] * m_mw[k];
|
||||
}
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
sum2 = 0.0;
|
||||
for (j = 0; j < m_nsp; j++) {
|
||||
if (j != k) {
|
||||
sum2 += m_molefracs[j] / m_bdiff(j,k);
|
||||
}
|
||||
}
|
||||
if (sum2 <= 0.0) {
|
||||
d[k] = m_bdiff(k,k) / p;
|
||||
} else {
|
||||
d[k] = (sumxw - m_molefracs[k] * m_mw[k])/(p * mmw * sum2);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
void PecosTransport::getMixDiffCoeffsMole(doublereal* const d)
|
||||
{
|
||||
update_T();
|
||||
update_C();
|
||||
|
||||
// update the binary diffusion coefficients if necessary
|
||||
if (!m_bindiff_ok) {
|
||||
updateDiff_T();
|
||||
}
|
||||
|
||||
doublereal p = m_thermo->pressure();
|
||||
if (m_nsp == 1) {
|
||||
d[0] = m_bdiff(0,0) / p;
|
||||
} else {
|
||||
for (int k = 0; k < m_nsp; k++) {
|
||||
double sum2 = 0.0;
|
||||
for (int j = 0; j < m_nsp; j++) {
|
||||
if (j != k) {
|
||||
sum2 += m_molefracs[j] / m_bdiff(j,k);
|
||||
}
|
||||
}
|
||||
if (sum2 <= 0.0) {
|
||||
d[k] = m_bdiff(k,k) / p;
|
||||
} else {
|
||||
d[k] = (1 - m_molefracs[k]) / (p * sum2);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
void PecosTransport::getMixDiffCoeffsMass(doublereal* const d)
|
||||
{
|
||||
update_T();
|
||||
update_C();
|
||||
|
||||
// update the binary diffusion coefficients if necessary
|
||||
if (!m_bindiff_ok) {
|
||||
updateDiff_T();
|
||||
}
|
||||
|
||||
doublereal mmw = m_thermo->meanMolecularWeight();
|
||||
doublereal p = m_thermo->pressure();
|
||||
|
||||
if (m_nsp == 1) {
|
||||
d[0] = m_bdiff(0,0) / p;
|
||||
} else {
|
||||
for (int k=0; k<m_nsp; k++) {
|
||||
double sum1 = 0.0;
|
||||
double sum2 = 0.0;
|
||||
for (int i=0; i<m_nsp; i++) {
|
||||
if (i==k) {
|
||||
continue;
|
||||
}
|
||||
sum1 += m_molefracs[i] / m_bdiff(k,i);
|
||||
sum2 += m_molefracs[i] * m_mw[i] / m_bdiff(k,i);
|
||||
}
|
||||
sum1 *= p;
|
||||
sum2 *= p * m_molefracs[k] / (mmw - m_mw[k]*m_molefracs[k]);
|
||||
d[k] = 1.0 / (sum1 + sum2);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/**
|
||||
* @internal This is called whenever a transport property is
|
||||
* requested from ThermoSubstance if the temperature has changed
|
||||
* since the last call to update_T.
|
||||
*/
|
||||
void PecosTransport::update_T()
|
||||
{
|
||||
doublereal t = m_thermo->temperature();
|
||||
if (t == m_temp) {
|
||||
return;
|
||||
}
|
||||
if (t <= 0.0) {
|
||||
throw CanteraError("PecosTransport::update_T",
|
||||
"negative temperature "+fp2str(t));
|
||||
}
|
||||
m_temp = t;
|
||||
m_logt = log(m_temp);
|
||||
m_kbt = Boltzmann * m_temp;
|
||||
m_sqrt_t = sqrt(m_temp);
|
||||
m_t14 = sqrt(m_sqrt_t);
|
||||
m_t32 = m_temp * m_sqrt_t;
|
||||
m_sqrt_kbt = sqrt(Boltzmann*m_temp);
|
||||
|
||||
// compute powers of log(T)
|
||||
m_polytempvec[0] = 1.0;
|
||||
m_polytempvec[1] = m_logt;
|
||||
m_polytempvec[2] = m_logt*m_logt;
|
||||
m_polytempvec[3] = m_logt*m_logt*m_logt;
|
||||
m_polytempvec[4] = m_logt*m_logt*m_logt*m_logt;
|
||||
|
||||
// temperature has changed, so polynomial fits will need to be redone.
|
||||
m_viscmix_ok = false;
|
||||
m_spvisc_ok = false;
|
||||
m_viscwt_ok = false;
|
||||
m_spcond_ok = false;
|
||||
m_diffmix_ok = false;
|
||||
m_bindiff_ok = false;
|
||||
m_abc_ok = false;
|
||||
m_condmix_ok = false;
|
||||
}
|
||||
|
||||
void PecosTransport::update_C()
|
||||
{
|
||||
// signal that concentration-dependent quantities will need to
|
||||
// be recomputed before use, and update the local mole
|
||||
// fractions.
|
||||
|
||||
m_viscmix_ok = false;
|
||||
m_diffmix_ok = false;
|
||||
m_condmix_ok = false;
|
||||
|
||||
m_thermo->getMoleFractions(DATA_PTR(m_molefracs));
|
||||
|
||||
// add an offset to avoid a pure species condition
|
||||
int k;
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
m_molefracs[k] = std::max(Tiny, m_molefracs[k]);
|
||||
}
|
||||
}
|
||||
|
||||
void PecosTransport::updateCond_T()
|
||||
{
|
||||
int k;
|
||||
doublereal fivehalves = 5/2;
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
// need to add cv_elec in the future
|
||||
m_cond[k] = m_visc[k] * (fivehalves * cv_int[k] + cv_rot[k] + m_thermo->cv_vib(k,m_temp));
|
||||
}
|
||||
m_spcond_ok = true;
|
||||
m_condmix_ok = false;
|
||||
}
|
||||
|
||||
void PecosTransport::updateDiff_T()
|
||||
{
|
||||
// evaluate binary diffusion coefficients at unit pressure
|
||||
int i,j;
|
||||
int ic = 0;
|
||||
if (m_mode == CK_Mode) {
|
||||
for (i = 0; i < m_nsp; i++) {
|
||||
for (j = i; j < m_nsp; j++) {
|
||||
m_bdiff(i,j) = exp(dot4(m_polytempvec, m_diffcoeffs[ic]));
|
||||
m_bdiff(j,i) = m_bdiff(i,j);
|
||||
ic++;
|
||||
}
|
||||
}
|
||||
} else {
|
||||
for (i = 0; i < m_nsp; i++) {
|
||||
for (j = i; j < m_nsp; j++) {
|
||||
m_bdiff(i,j) = m_temp * m_sqrt_t*dot5(m_polytempvec,
|
||||
m_diffcoeffs[ic]);
|
||||
m_bdiff(j,i) = m_bdiff(i,j);
|
||||
ic++;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
m_bindiff_ok = true;
|
||||
m_diffmix_ok = false;
|
||||
}
|
||||
|
||||
void PecosTransport::updateSpeciesViscosities()
|
||||
{
|
||||
|
||||
// blottner
|
||||
// return 0.10*std::exp(_a*(logT*logT) + _b*logT + _c);
|
||||
|
||||
int k;
|
||||
// iterate over species, update pure-species viscosity
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
m_visc[k] = 0.10*std::exp(a[k]*(m_logt*m_logt) + b[k]*m_logt + c[k]);
|
||||
m_sqvisc[k] = sqrt(m_visc[k]);
|
||||
}
|
||||
|
||||
// time to update mixing
|
||||
m_spvisc_ok = true;
|
||||
}
|
||||
|
||||
void PecosTransport::read_blottner_transport_table()
|
||||
{
|
||||
// istringstream blot
|
||||
// ("Air 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
// "CPAir 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
// "N 1.15572000000e-02 6.03167900000e-01 -1.24327495000e+01\n"
|
||||
// "N2 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
// "CPN2 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
// "NO 4.36378000000e-02 -3.35511000000e-02 -9.57674300000e+00\n"
|
||||
// "O 2.03144000000e-02 4.29440400000e-01 -1.16031403000e+01\n"
|
||||
// "O2 4.49290000000e-02 -8.26158000000e-02 -9.20194750000e+00\n"
|
||||
// "C -8.3285e-3 0.7703240 -12.7378000\n"
|
||||
// "C2 -8.4311e-3 0.7876060 -13.0268000\n"
|
||||
// "C3 -8.4312e-3 0.7876090 -12.8240000\n"
|
||||
// "C2H -2.4241e-2 1.0946550 -14.5835500\n"
|
||||
// "CN -8.3811e-3 0.7860330 -12.9406000\n"
|
||||
// "CO -0.019527394 1.013295 -13.97873\n"
|
||||
// "CO2 -0.019527387 1.047818 -14.32212\n"
|
||||
// "HCN -2.4241e-2 1.0946550 -14.5835500\n"
|
||||
// "H -8.3912e-3 0.7743270 -13.6653000\n"
|
||||
// "H2 -8.3346e-3 0.7815380 -13.5351000\n"
|
||||
// "e 0.00000000000e+00 0.00000000000e+00 -1.16031403000e+01\n");
|
||||
|
||||
//
|
||||
// from: AIAA-1997-2474 and Sandia Report SC-RR-70-754
|
||||
//
|
||||
// # Air -- Identical to N2 fit
|
||||
// # N -- Sandia Report SC-RR-70-754
|
||||
// # N2 -- Sandia Report SC-RR-70-754
|
||||
// # CPN2 -- Identical to N2 fit
|
||||
// # NO -- Sandia Report SC-RR-70-754
|
||||
// # O -- Sandia Report SC-RR-70-754
|
||||
// # O2 -- Sandia Report SC-RR-70-754
|
||||
// # C -- AIAA-1997-2474
|
||||
// # C2 -- AIAA-1997-2474
|
||||
// # C3 -- AIAA-1997-2474
|
||||
// # C2H -- wild-ass guess: identical to HCN fit
|
||||
// # CN -- AIAA-1997-2474
|
||||
// # CO -- AIAA-1997-2474
|
||||
// # CO2 -- AIAA-1997-2474
|
||||
// # HCN -- AIAA-1997-2474
|
||||
// # H -- AIAA-1997-2474
|
||||
// # H2 -- AIAA-1997-2474
|
||||
// # e -- Sandia Report SC-RR-70-754
|
||||
|
||||
istringstream blot
|
||||
("Air 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
"CPAir 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
"N 1.15572000000e-02 6.03167900000e-01 -1.24327495000e+01\n"
|
||||
"N2 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
"CPN2 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
|
||||
"NO 4.36378000000e-02 -3.35511000000e-02 -9.57674300000e+00\n"
|
||||
"O 2.03144000000e-02 4.29440400000e-01 -1.16031403000e+01\n"
|
||||
"O2 4.49290000000e-02 -8.26158000000e-02 -9.20194750000e+00\n"
|
||||
"C -8.3285e-3 0.7703240 -12.7378000\n"
|
||||
"C2 -8.4311e-3 0.7876060 -13.0268000\n"
|
||||
"C3 -8.4312e-3 0.7876090 -12.8240000\n"
|
||||
"C2H -2.4241e-2 1.0946550 -14.5835500\n"
|
||||
"CN -8.3811e-3 0.7860330 -12.9406000\n"
|
||||
"CO -0.019527394 1.013295 -13.97873\n"
|
||||
"CO2 -0.019527387 1.047818 -14.32212\n"
|
||||
"HCN -2.4241e-2 1.0946550 -14.5835500\n"
|
||||
"H -8.3912e-3 0.7743270 -13.6653000\n"
|
||||
"H2 -8.3346e-3 0.7815380 -13.5351000\n"
|
||||
"e 0.00000000000e+00 0.00000000000e+00 -1.16031403000e+01\n");
|
||||
|
||||
string line;
|
||||
string name;
|
||||
string ss1,ss2,ss3,ss4,sss;
|
||||
int k;
|
||||
int i = 0;
|
||||
|
||||
while (std::getline(blot, line)) {
|
||||
|
||||
istringstream ss(line);
|
||||
std::getline(ss, ss1, ' ');
|
||||
std::getline(ss, ss2, ' ');
|
||||
std::getline(ss, ss3, ' ');
|
||||
std::getline(ss, ss4, ' ');
|
||||
name = ss1;
|
||||
|
||||
// now put coefficients in correct species
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
string sss = m_thermo->speciesName(k);
|
||||
|
||||
// this is the right species index
|
||||
if (sss.compare(ss1) == 0) {
|
||||
a[k] = fpValue(ss2);
|
||||
b[k] = fpValue(ss3);
|
||||
c[k] = fpValue(ss4);
|
||||
|
||||
// index
|
||||
i++;
|
||||
} else { // default to air
|
||||
|
||||
a[k] = 0.026;
|
||||
b[k] = 0.3;
|
||||
c[k] = -11.3;
|
||||
}
|
||||
|
||||
} // done with for loop
|
||||
}
|
||||
|
||||
|
||||
// for (k = 0; k < m_nsp; k++)
|
||||
// {
|
||||
// string sss = m_thermo->speciesName(k);
|
||||
// cout << sss << endl;
|
||||
// cout << a[k] << endl;
|
||||
// cout << b[k] << endl;
|
||||
// cout << c[k] << endl;
|
||||
// }
|
||||
|
||||
// simple sanity check
|
||||
// if(i != m_nsp-1)
|
||||
// {
|
||||
// std::cout << "error\n" << i << std::endl;
|
||||
// }
|
||||
|
||||
}
|
||||
|
||||
void PecosTransport::updateViscosity_T()
|
||||
{
|
||||
doublereal vratiokj, wratiojk, factor1;
|
||||
|
||||
if (!m_spvisc_ok) {
|
||||
updateSpeciesViscosities();
|
||||
}
|
||||
|
||||
// see Eq. (9-5.15) of Reid, Prausnitz, and Poling
|
||||
int j, k;
|
||||
for (j = 0; j < m_nsp; j++) {
|
||||
for (k = j; k < m_nsp; k++) {
|
||||
vratiokj = m_visc[k]/m_visc[j];
|
||||
wratiojk = m_mw[j]/m_mw[k];
|
||||
|
||||
// Note that m_wratjk(k,j) holds the square root of
|
||||
// m_wratjk(j,k)!
|
||||
factor1 = 1.0 + (m_sqvisc[k]/m_sqvisc[j]) * m_wratjk(k,j);
|
||||
m_phi(k,j) = factor1*factor1 /
|
||||
(SqrtEight * m_wratkj1(j,k));
|
||||
m_phi(j,k) = m_phi(k,j)/(vratiokj * wratiojk);
|
||||
}
|
||||
}
|
||||
m_viscwt_ok = true;
|
||||
}
|
||||
|
||||
}
|
||||
|
|
@ -8,6 +8,7 @@
|
|||
|
||||
// known transport models
|
||||
#include "cantera/transport/MultiTransport.h"
|
||||
#include "cantera/transport/PecosTransport.h"
|
||||
#include "cantera/transport/MixTransport.h"
|
||||
#include "cantera/transport/SolidTransport.h"
|
||||
#include "cantera/transport/DustyGasTransport.h"
|
||||
|
|
@ -175,6 +176,7 @@ TransportFactory::TransportFactory() :
|
|||
m_models["Aqueous"] = cAqueousTransport;
|
||||
m_models["Simple"] = cSimpleTransport;
|
||||
m_models["User"] = cUserTransport;
|
||||
m_models["Pecos"] = cPecosTransport;
|
||||
m_models["None"] = None;
|
||||
//m_models["Radiative"] = cRadiative;
|
||||
for (map<string, int>::iterator iter = m_models.begin();
|
||||
|
|
@ -341,7 +343,13 @@ Transport* TransportFactory::newTransport(const std::string& transportModel,
|
|||
tr = new MixTransport;
|
||||
initTransport(tr, phase, CK_Mode, log_level);
|
||||
break;
|
||||
// adding pecos transport model 2/13/12
|
||||
case cPecosTransport:
|
||||
tr = new PecosTransport;
|
||||
initTransport(tr, phase, 0, log_level);
|
||||
break;
|
||||
case cSolidTransport:
|
||||
|
||||
tr = new SolidTransport;
|
||||
initSolidTransport(tr, phase, log_level);
|
||||
tr->setThermo(*phase);
|
||||
|
|
|
|||
252
test_problems/PecosTransport/PecosTransport.cpp
Normal file
252
test_problems/PecosTransport/PecosTransport.cpp
Normal file
|
|
@ -0,0 +1,252 @@
|
|||
/**
|
||||
* @file mixGasTransport.cpp
|
||||
* test problem for mixture transport
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Test case for mixture transport in a gas
|
||||
// The basic idea is to set up a gradient of some kind.
|
||||
// Then the resulting transport coefficients out.
|
||||
// Essentially all of the interface routines should be
|
||||
// exercised and the results dumped out.
|
||||
//
|
||||
// A blessed solution test will make sure that the actual
|
||||
// solution doesn't change as a function of time or
|
||||
// further development.
|
||||
|
||||
// perhaps, later, an analytical solution could be added
|
||||
|
||||
#include "cantera/transport.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/transport/TransportFactory.h"
|
||||
|
||||
#include <cstdio>
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
void printDbl(double val)
|
||||
{
|
||||
if (fabs(val) < 5.0E-17) {
|
||||
cout << " nil";
|
||||
} else {
|
||||
cout << val;
|
||||
}
|
||||
}
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
size_t k;
|
||||
string infile = "diamond.xml";
|
||||
|
||||
try {
|
||||
|
||||
|
||||
IdealGasMix g("gri30.xml", "gri30_mix");
|
||||
size_t nsp = g.nSpecies();
|
||||
double pres = 1.0E5;
|
||||
vector_fp Xset(nsp, 0.0);
|
||||
Xset[0] = 0.269205 ;
|
||||
Xset[1] = 0.000107082;
|
||||
Xset[2] = 1.36377e-09 ;
|
||||
Xset[3] = 4.35475e-10;
|
||||
Xset[4] = 4.34036e-06 ;
|
||||
Xset[5] = 0.192249;
|
||||
Xset[6] = 3.59356e-13;
|
||||
Xset[7] = 2.78061e-12 ;
|
||||
Xset[8] = 4.7406e-18 ;
|
||||
Xset[9] = 4.12955e-17 ;
|
||||
Xset[10] = 2.58549e-14 ;
|
||||
Xset[11] = 8.96502e-16 ;
|
||||
Xset[12] = 6.09056e-11 ;
|
||||
Xset[13] = 7.56752e-09 ;
|
||||
Xset[14] = 0.192253;
|
||||
Xset[15] = 0.0385036;
|
||||
Xset[16] = 1.49596e-08 ;
|
||||
Xset[17] = 2.22378e-08 ;
|
||||
Xset[18] = 1.43096e-13 ;
|
||||
Xset[19] = 1.45312e-15 ;
|
||||
Xset[20] = 1.96948e-12 ;
|
||||
Xset[21] = 8.41937e-19;
|
||||
Xset[22] = 3.18852e-13 ;
|
||||
Xset[23] = 7.93625e-18 ;
|
||||
Xset[24] = 3.20653e-15 ;
|
||||
Xset[25] = 1.15149e-19 ;
|
||||
Xset[26] = 1.61189e-18 ;
|
||||
Xset[27] = 1.4719e-15 ;
|
||||
Xset[28] = 5.24728e-13 ;
|
||||
Xset[29] = 6.90582e-17 ;
|
||||
Xset[30] = 6.37248e-12 ;
|
||||
Xset[31] =5.93728e-11 ;
|
||||
Xset[32] = 2.71219e-09 ;
|
||||
Xset[33] = 2.66645e-06 ;
|
||||
Xset[34] = 6.57142e-11 ;
|
||||
Xset[35] = 9.52453e-08 ;
|
||||
Xset[36] = 1.26006e-14;
|
||||
Xset[37] = 3.49802e-12;
|
||||
Xset[38] = 1.19232e-11 ;
|
||||
Xset[39] = 7.17782e-13 ;
|
||||
Xset[40] = 1.85347e-07 ;
|
||||
Xset[41] = 8.25325e-14 ;
|
||||
Xset[42] = 5.00914e-20 ;
|
||||
Xset[43] = 1.54407e-16 ;
|
||||
Xset[44] =3.07176e-11 ;
|
||||
Xset[45] =4.93198e-08 ;
|
||||
Xset[46] =4.84792e-12 ;
|
||||
Xset[47] = 0.307675 ;
|
||||
Xset[48] =0;
|
||||
Xset[49] =6.21649e-29;
|
||||
Xset[50] = 8.42393e-28 ;
|
||||
Xset[51] = 6.77865e-18;
|
||||
Xset[52] = 2.19225e-16;
|
||||
double T1 = 1500.;
|
||||
|
||||
double sum = 0.0;
|
||||
for (k = 0; k < nsp; k++) {
|
||||
sum += Xset[k];
|
||||
}
|
||||
for (k = 0; k < nsp; k++) {
|
||||
Xset[k] /= sum;
|
||||
}
|
||||
|
||||
vector_fp X2set(nsp, 0.0);
|
||||
X2set[0] = 0.25 ;
|
||||
X2set[5] = 0.17;
|
||||
X2set[14] = 0.15;
|
||||
X2set[15] = 0.05;
|
||||
X2set[47] = 0.38 ;
|
||||
double T2 = 1200.;
|
||||
|
||||
double dist = 0.1;
|
||||
|
||||
vector_fp X3set(nsp, 0.0);
|
||||
X3set[0] = 0.27 ;
|
||||
X3set[5] = 0.15;
|
||||
X3set[14] = 0.18;
|
||||
X3set[15] = 0.06;
|
||||
X3set[47] = 0.36 ;
|
||||
double T3 = 1400.;
|
||||
|
||||
vector_fp grad_T(3, 0.0);
|
||||
|
||||
Array2D grad_X(nsp, 2, 0.0);
|
||||
|
||||
|
||||
for (k = 0; k < nsp; k++) {
|
||||
grad_X(k,0) = (X2set[k] - Xset[k])/dist;
|
||||
grad_X(k,1) = (X3set[k] - Xset[k])/dist;
|
||||
}
|
||||
|
||||
grad_T[0] = (T2 - T1) / dist;
|
||||
grad_T[1] = (T3 - T1) / dist;
|
||||
|
||||
int log_level = 0;
|
||||
Transport* tran = newTransportMgr("Pecos", &g, log_level=0);
|
||||
PecosTransport* tranMix = dynamic_cast<PecosTransport*>(tran);
|
||||
|
||||
g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
|
||||
|
||||
vector_fp mixDiffs(nsp, 0.0);
|
||||
|
||||
tranMix->getMixDiffCoeffsMass(DATA_PTR(mixDiffs));
|
||||
printf(" Dump of the mixture Diffusivities:\n");
|
||||
for (k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]);
|
||||
}
|
||||
|
||||
vector_fp specVisc(nsp, 0.0);
|
||||
|
||||
tranMix->getSpeciesViscosities(DATA_PTR(specVisc));
|
||||
printf(" Dump of the species viscosities:\n");
|
||||
for (k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]);
|
||||
}
|
||||
|
||||
vector_fp thermDiff(nsp, 0.0);
|
||||
tranMix->getThermalDiffCoeffs(DATA_PTR(thermDiff));
|
||||
printf(" Dump of the Thermal Diffusivities :\n");
|
||||
for (k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), thermDiff[k]);
|
||||
}
|
||||
|
||||
printf("Viscoscity and thermal Cond vs. T\n");
|
||||
for (k = 0; k < 10; k++) {
|
||||
T1 = 400. + 100. * k;
|
||||
g.setState_TPX(T1, pres, DATA_PTR(Xset));
|
||||
double visc = tran->viscosity();
|
||||
double cond = tran->thermalConductivity();
|
||||
printf(" %13g %13.5g %13.5g\n", T1, visc, cond);
|
||||
}
|
||||
|
||||
g.setState_TPX(T1, pres, DATA_PTR(Xset));
|
||||
|
||||
Array2D Bdiff(nsp, nsp, 0.0);
|
||||
printf("Binary Diffusion Coefficients H2 vs species\n");
|
||||
|
||||
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
|
||||
for (k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
|
||||
}
|
||||
|
||||
|
||||
vector_fp specMob(nsp, 0.0);
|
||||
|
||||
tranMix->getMobilities(DATA_PTR(specMob));
|
||||
printf(" Dump of the species mobilities:\n");
|
||||
for (k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), specMob[k]);
|
||||
}
|
||||
|
||||
Array2D fluxes(nsp, 2, 0.0);
|
||||
|
||||
tranMix->getSpeciesFluxes(2, DATA_PTR(grad_T), nsp,
|
||||
grad_X.ptrColumn(0), nsp, fluxes.ptrColumn(0));
|
||||
printf(" Dump of the species fluxes:\n");
|
||||
double sum1 = 0.0;
|
||||
double sum2 = 0.0;
|
||||
double max1 = 0.0;
|
||||
double max2 = 0.0;
|
||||
for (k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g %13.5g\n", sss.c_str(), fluxes(k,0), fluxes(k,1));
|
||||
sum1 += fluxes(k,0);
|
||||
if (fabs(fluxes(k,0)) > max1) {
|
||||
max1 = fabs(fluxes(k,0));
|
||||
}
|
||||
sum2 += fluxes(k,1);
|
||||
if (fabs(fluxes(k,1)) > max2) {
|
||||
max2 = fabs(fluxes(k,0));
|
||||
}
|
||||
}
|
||||
|
||||
// Make sure roundoff error doesn't interfere with the printout.
|
||||
// these should be zero.
|
||||
if (fabs(sum1) * 1.0E14 > max1) {
|
||||
printf("sum in x direction = %13.5g\n", sum1);
|
||||
} else {
|
||||
printf("sum in x direction = 0\n");
|
||||
}
|
||||
if (fabs(sum2) * 1.0E14 > max2) {
|
||||
printf("sum in y direction = %13.5g\n", sum1);
|
||||
} else {
|
||||
printf("sum in y direction = 0\n");
|
||||
}
|
||||
|
||||
std::cout << "Sum of Diffusive Mass Fluxes: " << sum1 << std::endl;
|
||||
std::cout << "Sum of Diffusive Mass Fluxes: " << sum2 << std::endl;
|
||||
|
||||
|
||||
|
||||
} catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
176
test_problems/PecosTransport/output_blessed.txt
Normal file
176
test_problems/PecosTransport/output_blessed.txt
Normal file
|
|
@ -0,0 +1,176 @@
|
|||
Dump of the mixture Diffusivities:
|
||||
H2 0.001204
|
||||
H 0.0022584
|
||||
O 0.00064032
|
||||
O2 0.00042264
|
||||
OH 0.00062946
|
||||
H2O 0.00051533
|
||||
HO2 0.00042019
|
||||
H2O2 0.00041763
|
||||
C 0.00059188
|
||||
CH 0.00068026
|
||||
CH2 0.0004608
|
||||
CH2(S) 0.0004608
|
||||
CH3 0.00045156
|
||||
CH4 0.00044985
|
||||
CO 0.0004216
|
||||
CO2 0.00034577
|
||||
HCO 0.00036192
|
||||
CH2O 0.00035926
|
||||
CH2OH 0.00035027
|
||||
CH3O 0.00035027
|
||||
CH3OH 0.00035149
|
||||
C2H 0.0003524
|
||||
C2H2 0.00034919
|
||||
C2H3 0.00034618
|
||||
C2H4 0.00034633
|
||||
C2H5 0.00031771
|
||||
C2H6 0.00031538
|
||||
HCCO 0.00053082
|
||||
CH2CO 0.00030634
|
||||
HCCOH 0.00030634
|
||||
N 0.00056491
|
||||
NH 0.00067404
|
||||
NH2 0.00066041
|
||||
NH3 0.00050222
|
||||
NNH 0.00040495
|
||||
NO 0.00041226
|
||||
NO2 0.00037026
|
||||
N2O 0.00033509
|
||||
HNO 0.00041903
|
||||
CN 0.00040648
|
||||
HCN 0.00035852
|
||||
H2CN 0.00035559
|
||||
HCNN 0.00053081
|
||||
HCNO 0.00033642
|
||||
HOCN 0.00033642
|
||||
HNCO 0.00033642
|
||||
NCO 0.00033783
|
||||
N2 0.00043046
|
||||
AR 0.00041248
|
||||
C3H7 0.00024676
|
||||
C3H8 0.00024577
|
||||
CH2CHO 0.00030507
|
||||
CH3CHO 0.00030384
|
||||
Dump of the species viscosities:
|
||||
H2 4.4588e-05
|
||||
H 4.4588e-05
|
||||
O 4.4588e-05
|
||||
O2 4.4588e-05
|
||||
OH 4.4588e-05
|
||||
H2O 4.4588e-05
|
||||
HO2 4.4588e-05
|
||||
H2O2 4.4588e-05
|
||||
C 4.4588e-05
|
||||
CH 4.4588e-05
|
||||
CH2 4.4588e-05
|
||||
CH2(S) 4.4588e-05
|
||||
CH3 4.4588e-05
|
||||
CH4 4.4588e-05
|
||||
CO 4.4588e-05
|
||||
CO2 4.4588e-05
|
||||
HCO 4.4588e-05
|
||||
CH2O 4.4588e-05
|
||||
CH2OH 4.4588e-05
|
||||
CH3O 4.4588e-05
|
||||
CH3OH 4.4588e-05
|
||||
C2H 4.4588e-05
|
||||
C2H2 4.4588e-05
|
||||
C2H3 4.4588e-05
|
||||
C2H4 4.4588e-05
|
||||
C2H5 4.4588e-05
|
||||
C2H6 4.4588e-05
|
||||
HCCO 4.4588e-05
|
||||
CH2CO 4.4588e-05
|
||||
HCCOH 4.4588e-05
|
||||
N 4.4588e-05
|
||||
NH 4.4588e-05
|
||||
NH2 4.4588e-05
|
||||
NH3 4.4588e-05
|
||||
NNH 4.4588e-05
|
||||
NO 4.4588e-05
|
||||
NO2 4.4588e-05
|
||||
N2O 4.4588e-05
|
||||
HNO 4.4588e-05
|
||||
CN 4.4588e-05
|
||||
HCN 4.4588e-05
|
||||
H2CN 4.4588e-05
|
||||
HCNN 4.4588e-05
|
||||
HCNO 4.4588e-05
|
||||
HOCN 4.4588e-05
|
||||
HNCO 4.4588e-05
|
||||
NCO 4.4588e-05
|
||||
N2 4.4588e-05
|
||||
AR 4.4588e-05
|
||||
C3H7 4.4588e-05
|
||||
C3H8 4.4588e-05
|
||||
CH2CHO 4.4588e-05
|
||||
CH3CHO 4.4588e-05
|
||||
Dump of the Thermal Diffusivities :
|
||||
H2 0
|
||||
H 0
|
||||
O 0
|
||||
O2 0
|
||||
OH 0
|
||||
H2O 0
|
||||
HO2 0
|
||||
H2O2 0
|
||||
C 0
|
||||
CH 0
|
||||
CH2 0
|
||||
CH2(S) 0
|
||||
CH3 0
|
||||
CH4 0
|
||||
CO 0
|
||||
CO2 0
|
||||
HCO 0
|
||||
CH2O 0
|
||||
CH2OH 0
|
||||
CH3O 0
|
||||
CH3OH 0
|
||||
C2H 0
|
||||
C2H2 0
|
||||
C2H3 0
|
||||
C2H4 0
|
||||
C2H5 0
|
||||
C2H6 0
|
||||
HCCO 0
|
||||
CH2CO 0
|
||||
HCCOH 0
|
||||
N 0
|
||||
NH 0
|
||||
NH2 0
|
||||
NH3 0
|
||||
NNH 0
|
||||
NO 0
|
||||
NO2 0
|
||||
N2O 0
|
||||
HNO 0
|
||||
CN 0
|
||||
HCN 0
|
||||
H2CN 0
|
||||
HCNN 0
|
||||
HCNO 0
|
||||
HOCN 0
|
||||
HNCO 0
|
||||
NCO 0
|
||||
N2 0
|
||||
AR 0
|
||||
C3H7 0
|
||||
C3H8 0
|
||||
CH2CHO 0
|
||||
CH3CHO 0
|
||||
Viscoscity and thermal Cond vs. T
|
||||
|
||||
|
||||
************************************************
|
||||
Cantera Error!
|
||||
************************************************
|
||||
|
||||
|
||||
Procedure: Error in IdealGasPhase.cpp
|
||||
Error: cv_vib only supported for StatMech!.
|
||||
|
||||
|
||||
|
||||
|
||||
36
test_problems/PecosTransport/runtest
Executable file
36
test_problems/PecosTransport/runtest
Executable file
|
|
@ -0,0 +1,36 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
tname="PecosTransport"
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./PecosTransport > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "$tname ($tname test) returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
|
|
@ -297,6 +297,7 @@ if haveConverters:
|
|||
Test('negA-cti', 'negATest', negA, 'negATest_blessed.out',
|
||||
options='noxNeg.cti', artifacts=negA_name)
|
||||
|
||||
CompileAndTest('pecosTransport', 'PecosTransport', 'pecosTransport', 'output_blessed.txt')
|
||||
CompileAndTest('printUtil', 'printUtilUnitTest', 'pUtest', 'output_blessed.txt')
|
||||
CompileAndTest('pureFluid', 'pureFluidTest', 'testPureWater', 'output_blessed.txt')
|
||||
if haveConverters:
|
||||
|
|
@ -307,6 +308,16 @@ CompileAndTest('simpleTransport', 'simpleTransport', 'simpleTransport',
|
|||
'output_blessed.txt')
|
||||
CompileAndTest('stoichSolidKinetics', 'stoichSolidKinetics',
|
||||
'stoichSolidKinetics', 'output_blessed.txt')
|
||||
CompileAndTest('statmech_test', 'statmech_test',
|
||||
'statmech_test', 'output_blessed.txt')
|
||||
CompileAndTest('statmech_properties', 'statmech_properties',
|
||||
'statmech_properties', 'output_blessed.txt')
|
||||
CompileAndTest('statmech_test_poly', 'statmech_test_poly',
|
||||
'statmech_test_poly', 'output_blessed.txt')
|
||||
CompileAndTest('statmech_transport', 'statmech_transport',
|
||||
'statmech_transport', 'output_blessed.txt')
|
||||
CompileAndTest('statmech_test_Fe', 'statmech',
|
||||
'statmech_test_Fe', 'output_blessed.txt')
|
||||
CompileAndTest('surfkin', 'surfkin', 'surfdemo', 'output_blessed.txt')
|
||||
CompileAndTest('surfSolver', 'surfSolverTest', 'surfaceSolver', None,
|
||||
arguments='haca2.xml',
|
||||
|
|
|
|||
23
test_problems/statmech/output_blessed.txt
Normal file
23
test_problems/statmech/output_blessed.txt
Normal file
|
|
@ -0,0 +1,23 @@
|
|||
|
||||
|
||||
************************************************
|
||||
Cantera Error!
|
||||
************************************************
|
||||
|
||||
|
||||
Procedure: StatMech.cpp
|
||||
Error: species properties not found!.
|
||||
|
||||
|
||||
|
||||
Procedure: StatMech.cpp
|
||||
Error: species properties not found!.
|
||||
|
||||
|
||||
|
||||
Procedure: StatMech.cpp
|
||||
Error: species properties not found!.
|
||||
|
||||
|
||||
|
||||
|
||||
15
test_problems/statmech/runtest_stat
Executable file
15
test_problems/statmech/runtest_stat
Executable file
|
|
@ -0,0 +1,15 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
tname="mixGasTransport"
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./statmech_test > output.txt
|
||||
|
||||
exit $?
|
||||
57
test_problems/statmech/statmech_test_Fe.cpp
Normal file
57
test_problems/statmech/statmech_test_Fe.cpp
Normal file
|
|
@ -0,0 +1,57 @@
|
|||
/**
|
||||
* @file statmech
|
||||
* test problem for statistical mechanics in cantera
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Test case to check error thrown if using Fe (not supported species)
|
||||
//
|
||||
|
||||
#include "cantera/transport.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/equil/equil.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
|
||||
try {
|
||||
int k;
|
||||
IdealGasMix g("test_stat_Fe.xml");
|
||||
int nsp = g.nSpecies();
|
||||
double pres = 1.0E5;
|
||||
|
||||
vector_fp Xset(nsp, 0.0);
|
||||
Xset[0] = 0.5 ;
|
||||
Xset[1] = 0.5;
|
||||
|
||||
g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
|
||||
equilibrate(g, "TP", -1);
|
||||
g.report();
|
||||
|
||||
vector_fp cp_R(nsp, 0.0);
|
||||
g.getCp_R(DATA_PTR(cp_R));
|
||||
|
||||
for (int i=0; i<nsp; i++) {
|
||||
std::cout << cp_R[i] << std::endl;
|
||||
}
|
||||
|
||||
// error check
|
||||
if (cp_R[0] != 0) {
|
||||
std::cout << "Error for monotomic Species!\n";
|
||||
return 1;
|
||||
}
|
||||
} catch (CanteraError) {
|
||||
// need to get error here because of loading Fe in input file, when
|
||||
// no Fe exists in the species information table, in statmech.cpp
|
||||
showErrors(cout);
|
||||
return 0;
|
||||
}
|
||||
|
||||
// Mark it zero!
|
||||
return 1;
|
||||
|
||||
}
|
||||
44
test_problems/statmech/test_stat_Fe.xml
Normal file
44
test_problems/statmech/test_stat_Fe.xml
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="H">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na Cl Fe
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H Fe</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="2000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species Fe -->
|
||||
<species name="Fe">
|
||||
<atomArray> Fe:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="2000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
4
test_problems/statmech_properties/output_blessed.txt
Normal file
4
test_problems/statmech_properties/output_blessed.txt
Normal file
|
|
@ -0,0 +1,4 @@
|
|||
2.5
|
||||
2.5
|
||||
2.5
|
||||
6.6558
|
||||
61
test_problems/statmech_properties/statmech_properties.cpp
Normal file
61
test_problems/statmech_properties/statmech_properties.cpp
Normal file
|
|
@ -0,0 +1,61 @@
|
|||
/**
|
||||
* @file statmech
|
||||
* test problem for statistical mechanics in cantera
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Test case for the statistical mechanics in cantera
|
||||
//
|
||||
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
#include <string>
|
||||
#include <iomanip>
|
||||
|
||||
using namespace std;
|
||||
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
|
||||
#include "cantera/transport.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/equil/equil.h"
|
||||
|
||||
#include "cantera/transport/TransportFactory.h"
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
|
||||
try {
|
||||
int k;
|
||||
IdealGasMix g("test_stat.xml");
|
||||
int nsp = g.nSpecies();
|
||||
double pres = 1.0E5;
|
||||
|
||||
vector_fp Xset(nsp, 0.0);
|
||||
Xset[0] = 0.5 ;
|
||||
Xset[1] = 0.5;
|
||||
|
||||
g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
|
||||
equilibrate(g, "TP", -1);
|
||||
|
||||
vector_fp cp_R(nsp, 0.0);
|
||||
g.getCp_R(DATA_PTR(cp_R));
|
||||
|
||||
for (size_t i = 0; i < nsp; i++) {
|
||||
cout << cp_R[i] << std::endl;
|
||||
}
|
||||
|
||||
} catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
return 1;
|
||||
}
|
||||
|
||||
// Mark it zero!
|
||||
return 0;
|
||||
|
||||
}
|
||||
66
test_problems/statmech_properties/test_stat.xml
Normal file
66
test_problems/statmech_properties/test_stat.xml
Normal file
|
|
@ -0,0 +1,66 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="H">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray>O:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species N -->
|
||||
<species name="N">
|
||||
<atomArray>N:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species NO2 -->
|
||||
<species name="NO2">
|
||||
<atomArray>O:2 N:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
0
test_problems/statmech_test/output_blessed.txt
Normal file
0
test_problems/statmech_test/output_blessed.txt
Normal file
15
test_problems/statmech_test/runtest_stat
Executable file
15
test_problems/statmech_test/runtest_stat
Executable file
|
|
@ -0,0 +1,15 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
tname="mixGasTransport"
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./statmech_test > output.txt
|
||||
|
||||
exit $?
|
||||
95
test_problems/statmech_test/statmech_test.cpp
Normal file
95
test_problems/statmech_test/statmech_test.cpp
Normal file
|
|
@ -0,0 +1,95 @@
|
|||
/**
|
||||
* @file statmech
|
||||
* test problem for statistical mechanics in cantera
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Test case for the statistical mechanics in cantera
|
||||
//
|
||||
|
||||
#include "cantera/transport.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/equil/equil.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
|
||||
try {
|
||||
int k;
|
||||
IdealGasMix g("test_stat.xml");
|
||||
int nsp = g.nSpecies();
|
||||
double pres = 1.0E5;
|
||||
|
||||
vector_fp Xset(nsp, 0.0);
|
||||
Xset[0] = 0.5 ;
|
||||
Xset[1] = 0.5;
|
||||
|
||||
g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
|
||||
equilibrate(g, "TP", -1);
|
||||
|
||||
vector_fp cp_R(nsp, 0.0);
|
||||
g.getCp_R(DATA_PTR(cp_R));
|
||||
|
||||
//for(int i=0;i<nsp;i++)
|
||||
//{
|
||||
// std::cout.precision(10);
|
||||
// std::cout << cp_R[i] << std::endl;
|
||||
// }
|
||||
|
||||
// error check-- exactly 2.5 for atoms
|
||||
if (cp_R[0] != 2.5) {
|
||||
std::cout << "Error for monotomic Species!\n";
|
||||
return 1;
|
||||
}
|
||||
|
||||
// error check: analytical result is more complicated for
|
||||
// molecules. One species should suffice, lets try NO2, with
|
||||
// three vibrational modes:
|
||||
/// theta[0]: 1.07900e3
|
||||
/// theta[1]: 1.90000e3
|
||||
/// theta[2]: 2.32700e3
|
||||
// at T = 1500
|
||||
//
|
||||
// This is precisely: 6.655804161 (e.g. 5/2 + 2 + 3.1558..)
|
||||
//
|
||||
double theta[3];
|
||||
theta[0] = 1.07900e3;
|
||||
theta[1] = 1.90000e3;
|
||||
theta[2] = 2.32700e3;
|
||||
|
||||
double T;
|
||||
T = 1500.0;
|
||||
|
||||
double denom;
|
||||
double ctr = 0.0;
|
||||
double GasConstant = 1.0;
|
||||
|
||||
for (int i = 0; i < 3; i++) {
|
||||
denom = exp(2*theta[i]/T) - 2* exp(theta[i]/T) + 1;
|
||||
ctr += GasConstant * theta[i] * (theta[i] * exp(theta[i]/T)/(T*T))/ (denom);
|
||||
//std::cout << "survey says: " << ctr << " and denom is: " << denom << std::endl;
|
||||
}
|
||||
//std::cout << "survey says: " << ctr << " and denom is: " << denom << std::endl;
|
||||
double sol = ctr + 5/2 + 2;
|
||||
double tol = 1e-9;
|
||||
|
||||
if (abs(cp_R[3] - sol) >= tol) {
|
||||
double diff = cp_R[3]-sol;
|
||||
std::cout << "Error for Species NO2!\n";
|
||||
std::cout << "Diff was: " << diff << "\n";
|
||||
return 1;
|
||||
}
|
||||
|
||||
} catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
return 1;
|
||||
}
|
||||
|
||||
// Mark it zero!
|
||||
return 0;
|
||||
|
||||
}
|
||||
66
test_problems/statmech_test/test_stat.xml
Normal file
66
test_problems/statmech_test/test_stat.xml
Normal file
|
|
@ -0,0 +1,66 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="H">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray>O:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species N -->
|
||||
<species name="N">
|
||||
<atomArray>N:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species NO2 -->
|
||||
<species name="NO2">
|
||||
<atomArray>O:2 N:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
11
test_problems/statmech_test_poly/output_blessed.txt
Normal file
11
test_problems/statmech_test_poly/output_blessed.txt
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
|
||||
|
||||
************************************************
|
||||
Cantera Error!
|
||||
************************************************
|
||||
|
||||
|
||||
Procedure: installStatMechThermoFromXML
|
||||
Error: Expected no coeff: this is not a polynomial representation
|
||||
|
||||
|
||||
50
test_problems/statmech_test_poly/statmech_test_poly.cpp
Normal file
50
test_problems/statmech_test_poly/statmech_test_poly.cpp
Normal file
|
|
@ -0,0 +1,50 @@
|
|||
/**
|
||||
* @file statmech
|
||||
* test problem for statistical mechanics in cantera
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Test case for the statistical mechanics in cantera
|
||||
//
|
||||
|
||||
#include "cantera/transport.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/equil/equil.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
|
||||
try {
|
||||
int k;
|
||||
IdealGasMix g("test_stat_err.xml");
|
||||
int nsp = g.nSpecies();
|
||||
double pres = 1.0E5;
|
||||
|
||||
vector_fp Xset(nsp, 0.0);
|
||||
Xset[0] = 0.5 ;
|
||||
Xset[1] = 0.5;
|
||||
|
||||
g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
|
||||
equilibrate(g, "TP", -1);
|
||||
|
||||
vector_fp cp_R(nsp, 0.0);
|
||||
g.getCp_R(DATA_PTR(cp_R));
|
||||
|
||||
} catch (CanteraError) {
|
||||
// we wanted to catch an error here for incorrectly trying to use poly methods
|
||||
// for the statmech species data, so exit successfully
|
||||
showErrors(cout);
|
||||
|
||||
// Mark it zero!
|
||||
return 0;
|
||||
}
|
||||
|
||||
cout << "ERROR" << std::endl;
|
||||
// something is wrong: we were suppose to catch an error here: paradox!
|
||||
return 1;
|
||||
|
||||
}
|
||||
47
test_problems/statmech_test_poly/test_stat_err.xml
Normal file
47
test_problems/statmech_test_poly/test_stat_err.xml
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="H">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na Cl
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H O</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="1000.0" Tmin="0.1">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray> O:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="1000.0" Tmin="0.1">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
1
test_problems/statmech_transport/output_blessed.txt
Normal file
1
test_problems/statmech_transport/output_blessed.txt
Normal file
|
|
@ -0,0 +1 @@
|
|||
here
|
||||
103
test_problems/statmech_transport/statmech_transport.cpp
Normal file
103
test_problems/statmech_transport/statmech_transport.cpp
Normal file
|
|
@ -0,0 +1,103 @@
|
|||
/**
|
||||
* @file statmech
|
||||
* test problem for statistical mechanics in cantera
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Test case for the statistical mechanics in cantera
|
||||
//
|
||||
|
||||
#include "cantera/transport.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/equil/equil.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
|
||||
try {
|
||||
int k;
|
||||
IdealGasMix g("test_stat_trans.xml", "example");
|
||||
int nsp = g.nSpecies();
|
||||
double pres = 1.0E5;
|
||||
|
||||
vector_fp Xset(nsp, 0.0);
|
||||
Xset[0] = 0.5 ;
|
||||
Xset[1] = 0.5;
|
||||
|
||||
g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
|
||||
equilibrate(g, "TP", -1);
|
||||
|
||||
// init pecos transport
|
||||
int log_level = 0;
|
||||
Transport* tran = newTransportMgr("Pecos", &g, log_level=0);
|
||||
PecosTransport* tranMix = dynamic_cast<PecosTransport*>(tran);
|
||||
|
||||
cout << "here" << std::endl;
|
||||
|
||||
|
||||
vector_fp cp_R(nsp, 0.0);
|
||||
g.getCp_R(DATA_PTR(cp_R));
|
||||
|
||||
//for(int i=0;i<nsp;i++)
|
||||
//{
|
||||
// std::cout.precision(10);
|
||||
// std::cout << cp_R[i] << std::endl;
|
||||
// }
|
||||
|
||||
// error check-- exactly 2.5 for atoms
|
||||
if (cp_R[0] != 2.5) {
|
||||
std::cout << "Error for monotomic Species!\n";
|
||||
return 1;
|
||||
}
|
||||
|
||||
// error check: analytical result is more complicated for
|
||||
// molecules. One species should suffice, lets try NO2, with
|
||||
// three vibrational modes:
|
||||
/// theta[0]: 1.07900e3
|
||||
/// theta[1]: 1.90000e3
|
||||
/// theta[2]: 2.32700e3
|
||||
// at T = 1500
|
||||
//
|
||||
// This is precisely: 6.655804161 (e.g. 5/2 + 2 + 3.1558..)
|
||||
//
|
||||
double theta[3];
|
||||
theta[0] = 1.07900e3;
|
||||
theta[1] = 1.90000e3;
|
||||
theta[2] = 2.32700e3;
|
||||
|
||||
double T;
|
||||
T = 1500.0;
|
||||
|
||||
double denom;
|
||||
double ctr = 0.0;
|
||||
double GasConstant = 1.0;
|
||||
|
||||
for (int i = 0; i < 3; i++) {
|
||||
denom = exp(2*theta[i]/T) - 2* exp(theta[i]/T) + 1;
|
||||
ctr += GasConstant * theta[i] * (theta[i] * exp(theta[i]/T)/(T*T))/ (denom);
|
||||
//std::cout << "survey says: " << ctr << " and denom is: " << denom << std::endl;
|
||||
}
|
||||
//std::cout << "survey says: " << ctr << " and denom is: " << denom << std::endl;
|
||||
double sol = ctr + 5/2 + 2;
|
||||
double tol = 1e-9;
|
||||
|
||||
if (abs(cp_R[3] - sol) >= tol) {
|
||||
double diff = cp_R[3]-sol;
|
||||
std::cout << "Error for Species NO2!\n";
|
||||
std::cout << "Diff was: " << diff << "\n";
|
||||
return 1;
|
||||
}
|
||||
|
||||
} catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
return 1;
|
||||
}
|
||||
|
||||
// Mark it zero!
|
||||
return 0;
|
||||
|
||||
}
|
||||
100
test_problems/statmech_transport/test_stat_trans.xml
Normal file
100
test_problems/statmech_transport/test_stat_trans.xml
Normal file
|
|
@ -0,0 +1,100 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="example">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<kinetics model="none"/>
|
||||
<transport model="Pecos"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
<transport model="Pecos">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray>O:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
<transport model="Pecos">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species N -->
|
||||
<species name="N">
|
||||
<atomArray>N:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
<transport model="Pecos">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species NO2 -->
|
||||
<species name="NO2">
|
||||
<atomArray>O:2 N:1</atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
|
||||
<transport model="Pecos">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
Loading…
Add table
Reference in a new issue