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Cantera/src/thermo/AdsorbateThermo.h
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Cantera/src/thermo/AdsorbateThermo.h
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/**
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* @file HarmonicOscThermo.h
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*
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* Header for a single-species standard
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* state object derived from \link Cantera::SpeciesThermoInterpType
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* SpeciesThermoInterpType\endlink based on the expressions for the
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* thermo properties of a species with several vibrational models.
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*
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*/
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/* $Author$
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* $Revision$
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* $Date$
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*/
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// Copyright 2007 California Institute of Technology
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#ifndef CT_ADSORBATE_H
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#define CT_ADSORBATE_H
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#include "SpeciesThermoInterpType.h"
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#include <iostream>
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using namespace std;
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namespace Cantera {
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/**
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* This class is designed specifically for use by the class
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* GeneralSpeciesThermo. It implements a model for the
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* thermodynamic properties of a molecule that can be modeled as a
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* set of independent quantum harmonic oscillators.
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*
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* @ingroup spthermo
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*/
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class Adsorbate : public SpeciesThermoInterpType {
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public:
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//! Empty constructor
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Adsorbate()
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: m_lowT(0.0),
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m_highT (0.0),
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m_index(0),
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m_nFreqs(0) {
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}
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//! Full Constructor
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/*!
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* @param n Species index
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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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*/
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Adsorbate(int n, doublereal tlow, doublereal thigh, doublereal pref,
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const doublereal* coeffs) : m_lowT(tlow),
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m_highT(thigh),
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m_index(n) {
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m_nFreqs = int(coeffs[0]);
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m_be = coeffs[1];
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m_freq.resize(m_nFreqs);
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std::copy(coeffs+2, coeffs + 2 + m_nFreqs, m_freq.begin());
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}
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/// Copy Constructor
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Adsorbate(const Adsorbate& b) :
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m_lowT (b.m_lowT),
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m_highT (b.m_highT),
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m_Pref (b.m_Pref),
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m_index (b.m_index),
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m_be (b.m_be) {
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m_nFreqs = b.m_nFreqs;
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std::copy(b.m_freq.begin(), b.m_freq.begin() + m_nFreqs,
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m_freq.begin());
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}
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//! destructor
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virtual ~Adsorbate(){}
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//! duplicator
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virtual SpeciesThermoInterpType *
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duplMyselfAsSpeciesThermoInterpType() const {
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Adsorbate* np = new Adsorbate(*this);
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return (SpeciesThermoInterpType *) np;
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}
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virtual void install(string name, int index, int type,
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const doublereal* c,
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doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
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m_be = c[1];
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m_nFreqs = int(c[0]);
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for (int n = 0; n < m_nFreqs; n++) {
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m_freq[n] = c[n+2];
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}
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m_index = index;
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m_lowT = minTemp;
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m_highT = maxTemp;
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m_Pref = refPressure;
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}
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//! Returns the minimum temperature that the thermo
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//! parameterization is valid
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virtual doublereal minTemp() const { return m_lowT;}
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//! Returns the maximum temperature that the thermo
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//! parameterization is valid
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virtual doublereal maxTemp() const { return m_highT;}
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//! Returns the reference pressure (Pa)
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virtual doublereal refPressure() const { return OneAtm; }
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//! Returns an integer representing the type of parameterization
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virtual int reportType() const { return ADSORBATE; }
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//! Returns an integer representing the species index
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virtual int speciesIndex() const { return m_index; }
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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
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* the non-dimensional heat capacity at constant pressure,
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* enthalpy, and entropy, at the reference pressure, Pref
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* of one of the species. The species index is used
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* 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.
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* (length m_kk).
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* @param h_RT Vector of Dimensionless enthalpies.
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* (length m_kk).
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* @param s_R Vector of Dimensionless entropies.
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* (length m_kk).
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*/
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void updatePropertiesTemp(const doublereal temp,
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doublereal* cp_R,
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doublereal* h_RT,
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doublereal* s_R) const {
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h_RT[m_index] = _energy_RT(temp);
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cp_R[m_index] = (temp*h_RT[m_index]
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- (temp-0.01)*_energy_RT(temp-0.01))/0.01;
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s_R[m_index] = h_RT[m_index] - _free_energy_RT(temp);
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}
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//!This utility function reports back the type of
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//! parameterization and all of the parameters for the
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//! 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.
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*/
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void reportParameters(int &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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n = m_index;
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type = ADSORBATE;
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tlow = m_lowT;
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thigh = m_highT;
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pref = m_Pref;
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coeffs[0] = m_nFreqs;
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coeffs[1] = m_be;
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for (int i = 2; i < m_nFreqs+2; i++) {
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coeffs[i] = m_freq[i-2];
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}
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}
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protected:
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//! lowest valid temperature
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doublereal m_lowT;
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//! Highest valid temperatre
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doublereal m_highT;
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//! Reference state pressure
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doublereal m_Pref;
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//! species index
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int m_index;
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//
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int m_nFreqs;
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//! array of vib frequencies
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array_fp m_freq;
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//
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doublereal m_be;
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doublereal _energy_RT(double T) const {
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doublereal x, hnu_kt, hnu, sum = 0.0;
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doublereal kt = T*Boltzmann;
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int i;
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for (i = 0; i < m_nFreqs; i++) {
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hnu = Planck * m_freq[i];
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hnu_kt = hnu/kt;
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x = exp(-hnu_kt);
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sum += hnu_kt * x/(1.0 - x);
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}
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return sum + m_be/(GasConstant*T);
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}
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doublereal _free_energy_RT(double T) const {
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doublereal x, hnu_kt, sum = 0.0;
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doublereal kt = T*Boltzmann;
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int i;
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for (i = 0; i < m_nFreqs; i++) {
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hnu_kt = Planck * m_freq[i] / kt;
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x = exp(-hnu_kt);
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sum += log(1.0 - x);
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}
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return sum + m_be/(GasConstant*T);
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}
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doublereal _entropy_R(double T) const {
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return _energy_RT(T) - _free_energy_RT(T);
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}
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};
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}
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#endif
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