Nasa9Poly1.cpp

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/**
 *  @file Nasa9Poly1.cpp
 *  Definitions for a single-species standard state object derived
 *  from 
 *  \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType\endlink 
 *  based 
 *  on the NASA 9 coefficient temperature polynomial form applied to one temperature region
 *  (see \ref spthermo and class \link Cantera::Nasa9Poly1 Nasa9Poly1\endlink).
 *
 *  This parameterization has one NASA temperature region.
 */

/* $Author: hkmoffa $
 * $Revision: 279 $
 * $Date: 2009-12-05 14:08:43 -0500 (Sat, 05 Dec 2009) $
 */
// Copyright 2007  Sandia National Laboratories

#include "Nasa9Poly1.h"

namespace Cantera {

 
  // The NASA 9 polynomial parameterization for one temperature range.
  /*
   * This parameterization expresses the heat capacity via a
   * 7 coefficient polynomial.
   * 
   *  Note that this is the form used in the
   * 2002 NASA equilibrium program
   *
   *  "NASA Glenn Coefficients for Calculating Thermodynamic
   *  Properties of Individual Species,"
   *  B. J. McBride, M. J. Zehe, S. Gordon
   *  NASA/TP-2002-211556, Sept. 2002
   *
   *
   * Nine coefficients \f$(a_0,\dots,a_6)\f$ are used to represent
   * \f$ C_p^0(T)\f$, \f$ H^0(T)\f$, and \f$ S^0(T) \f$ as 
   * polynomials in \f$ T \f$ :  
   * \f[
   * \frac{C_p^0(T)}{R} = a_0 T^{-2} + a_1 T^{-1} + a_2 + a_3 T 
   *                  + a_4 T^2 + a_5 T^3 + a_6 T^4
   * \f]
   * 
   * \f[
   * \frac{H^0(T)}{RT} = - a_0 T^{-2} + a_1 \frac{\ln(T)}{T} + a_2 
   * + a_3 T + a_4 T^2  + a_5 T^3 + a_6 T^4 + \frac{a_7}{T}
   * \f]
   *
   * \f[
   * \frac{s^0(T)}{R} = - \frac{a_0}{2} T^{-2} - a_1 T^{-1} + a_2 \ln(T)
   +    + a_3 T  \frac{a_4}{2} T^2 + \frac{a_5}{3} T^3  + \frac{a_6}{4} T^4 + a_8 
   * \f]
   * 
   *  The standard state is assumed to be the ideal gas at the
   *  standard pressure of 1 bar, for gases.
   *  For condensed species, the standard state is the
   *  pure crystalline or liquid substance at the standard
   *  pressure of 1 atm.
   * 
   * These NASA representations may have more than 2 temperature regions.
   *
   * @ingroup spthermo
   */
 

  //! Empty constructor
  Nasa9Poly1::Nasa9Poly1() 
    : m_lowT(0.0), m_highT (0.0),
      m_Pref(1.0E5), m_index (0), m_coeff(array_fp(9)) {}


  // constructor used in templated instantiations
  /*
   * @param n            Species index
   * @param tlow         Minimum temperature
   * @param thigh        Maximum temperature
   * @param pref         reference pressure (Pa).
   * @param coeffs       Vector of coefficients used to set the
   *                     parameters for the standard state.
   */
  Nasa9Poly1::Nasa9Poly1(int n, doublereal tlow, doublereal thigh, 
                         doublereal pref,
                         const doublereal* coeffs) :
    m_lowT      (tlow),
    m_highT     (thigh),
    m_Pref      (pref),
    m_index     (n),
    m_coeff     (array_fp(9)) {
    std::copy(coeffs, coeffs + 9, m_coeff.begin());
  }

  // copy constructor
  /*
   * @param b object to be copied
   */
  Nasa9Poly1::Nasa9Poly1(const Nasa9Poly1& b) :
    m_lowT      (b.m_lowT),
    m_highT     (b.m_highT),
    m_Pref      (b.m_Pref),
    m_index     (b.m_index),
    m_coeff     (array_fp(9)) {
    std::copy(b.m_coeff.begin(),
              b.m_coeff.begin() + 9,
              m_coeff.begin());
  }

  // assignment operator
  /*
   * @param b object to be copied
   */
  Nasa9Poly1& Nasa9Poly1::operator=(const Nasa9Poly1& b) {
    if (&b != this) {
      m_lowT   = b.m_lowT;
      m_highT  = b.m_highT;
      m_Pref   = b.m_Pref;
      m_index  = b.m_index;
      std::copy(b.m_coeff.begin(),
                b.m_coeff.begin() + 9,
                m_coeff.begin());
    }
    return *this;
  }

  // Destructor
  Nasa9Poly1::~Nasa9Poly1() {
  }

  // duplicator
  SpeciesThermoInterpType *
  Nasa9Poly1::duplMyselfAsSpeciesThermoInterpType() const {
    Nasa9Poly1* np = new Nasa9Poly1(*this);
    return (SpeciesThermoInterpType *) np;
  }

  // Returns the minimum temperature that the thermo
  // parameterization is valid
  doublereal Nasa9Poly1::minTemp() const     { return m_lowT;}

  // Returns the maximum temperature that the thermo
  // parameterization is valid
  doublereal Nasa9Poly1::maxTemp() const  { 
    return m_highT;
  }

  // Returns the reference pressure (Pa)
  doublereal Nasa9Poly1::refPressure() const { return m_Pref; }

  // Returns an integer representing the type of parameterization
  int Nasa9Poly1::reportType() const {
    return NASA9;
  }
      
  // Returns an integer representing the species index
  int Nasa9Poly1::speciesIndex() const { 
    return m_index;
  }

  // Update the properties for this species, given a temperature polynomial
  /*
   * This method is called with a pointer to an array containing the functions of
   * temperature needed by this  parameterization, and three pointers to arrays where the
   * computed property values should be written. This method updates only one value in
   * each array.
   *
   * Temperature Polynomial:
   *  tt[0] = t;
   *  tt[1] = t*t;
   *  tt[2] = t*t*t;
   *  tt[3] = t*t*t*t;
   *  tt[4] = 1.0/t;
   *  tt[5] = 1.0/(t*t);
   *  tt[6] = std::log(t);
   *
   * @param tt      vector of temperature polynomials
   * @param cp_R    Vector of Dimensionless heat capacities.
   *                (length m_kk).
   * @param h_RT    Vector of Dimensionless enthalpies.
   *                (length m_kk).
   * @param s_R     Vector of Dimensionless entropies.
   *                (length m_kk).
   */
  void Nasa9Poly1::updateProperties(const doublereal* tt, 
                                    doublereal* cp_R, doublereal* h_RT,
                                    doublereal* s_R) const {
          
    doublereal ct0 = m_coeff[0] * tt[5];   // a0 / (T^2)
    doublereal ct1 = m_coeff[1] * tt[4];   // a1 / T
    doublereal ct2 = m_coeff[2];           // a2
    doublereal ct3 = m_coeff[3] * tt[0];   // a3 * T
    doublereal ct4 = m_coeff[4] * tt[1];   // a4 * T^2
    doublereal ct5 = m_coeff[5] * tt[2];   // a5 * T^3
    doublereal ct6 = m_coeff[6] * tt[3];   // a6 * T^4
 

    doublereal cpdivR = ct0 + ct1 + ct2 + ct3 + ct4 + ct5 + ct6;
    doublereal hdivRT = -ct0 + tt[6]*ct1  + ct2 + 0.5*ct3 + OneThird*ct4  
      + 0.25*ct5  + 0.2*ct6 + m_coeff[7] * tt[4]; 
    doublereal sdivR  = -0.5*ct0  - ct1 + tt[6]*ct2  + ct3  + 0.5*ct4 
      + OneThird*ct5 + 0.25*ct6 + m_coeff[8]; 

    // 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;
    //writelog("NASA9poly1: for species "+int2str(m_index)+", h_RT = "+
    //    fp2str(h)+"\n");
  }

 
  // Compute the reference-state property of one species
  /*
   * Given temperature T in K, this method updates the values of
   * the non-dimensional heat capacity at constant pressure,
   * enthalpy, and entropy, at the reference pressure, Pref
   * of one of the species. The species index is used
   * to reference into the cp_R, h_RT, and s_R arrays.
   *
   * Temperature Polynomial:
   *  tt[0] = t;
   *  tt[1] = t*t;
   *  tt[2] = t*t*t;
   *  tt[3] = t*t*t*t;
   *  tt[4] = 1.0/t;
   *  tt[5] = 1.0/(t*t);
   *  tt[6] = std::log(t);
   *
   * @param temp    Temperature (Kelvin)
   * @param cp_R    Vector of Dimensionless heat capacities.
   *                (length m_kk).
   * @param h_RT    Vector of Dimensionless enthalpies.
   *                (length m_kk).
   * @param s_R     Vector of Dimensionless entropies.
   *                (length m_kk).
   */
  void Nasa9Poly1::updatePropertiesTemp(const doublereal temp, 
                                        doublereal* cp_R, doublereal* h_RT, 
                                        doublereal* s_R) const {
    double tPoly[7];
    tPoly[0]  = temp;
    tPoly[1]  = temp * temp;
    tPoly[2]  = tPoly[1] * temp;
    tPoly[3]  = tPoly[2] * temp;
    tPoly[4]  = 1.0 / temp;
    tPoly[5]  = tPoly[4] / temp;
    tPoly[6]  = std::log(temp);
    updateProperties(tPoly, cp_R, h_RT, s_R);
  }

  //This utility function reports back the type of 
  // parameterization and all of the parameters for the 
  // species, index.
  /*
   * All parameters are output variables
   *
   * @param n         Species index
   * @param type      Integer type of the standard type
   * @param tlow      output - Minimum temperature
   * @param thigh     output - Maximum temperature
   * @param pref      output - reference pressure (Pa).
   * @param coeffs    Vector of coefficients used to set the
   *                  parameters for the standard state.
   */
  void Nasa9Poly1::reportParameters(int &n, int &type,
                                    doublereal &tlow, doublereal &thigh,
                                    doublereal &pref,
                                    doublereal* const coeffs) const {
    n = m_index;
    type = NASA9;
    tlow = m_lowT;
    thigh = m_highT;
    pref = m_Pref;
    coeffs[0] = 1;
    coeffs[1] = m_lowT;
    coeffs[2] = m_highT;
    for (int i = 0; i < 9; i++) {
      coeffs[i+3] = m_coeff[i];
    }

  }

  // Modify parameters for the standard state
  /*
   * @param coeffs   Vector of coefficients used to set the
   *                 parameters for the standard state.
   */
  void Nasa9Poly1::modifyParameters(doublereal* coeffs) {
    for (int i = 0; i < 9; i++) {
      m_coeff[i] = coeffs[i];
    }            
  }


}