molecules.hpp

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#ifndef SRC_SNAP_THERMODYNAMICS_MOLECULES_HPP_
#define SRC_SNAP_THERMODYNAMICS_MOLECULES_HPP_
 
// C/C++
#include <array>
#include <cmath>
#include <iostream>
#include <memory>
#include <string>
#include <vector>
 
// number of Shomate coefficients
#define NSHOMATE 7
 
// maximum number of shomate expressions
#define MAXSHOMATE 3
 
class Molecule {
  friend std::ostream &operator<<(std::ostream &os, Molecule const &mol);
 
 protected:
  std::string m_name;
 
  double m_mu, m_cp, m_latent, m_entropy, m_enthalpy, m_gibbs, m_tr, m_pr, m_tc,
      m_pc, m_cliq, m_enliq, m_csld, m_ensld, m_beta, m_gamma;
 
  int m_nshomate;
 
  std::array<double, MAXSHOMATE * NSHOMATE> m_shomate;
 
  std::array<double, MAXSHOMATE + 1> m_shomate_sp;
 
 public:
  Molecule(std::string name = "")
      : m_name(name),
        m_mu(0),
        m_cp(0),
        m_latent(0),
        m_entropy(0),
        m_enthalpy(0),
        m_gibbs(0),
        m_tr(0),
        m_pr(0),
        m_tc(0),
        m_pc(0),
        m_cliq(0),
        m_enliq(0),
        m_csld(0),
        m_ensld(0),
        m_beta(0),
        m_gamma(0),
        m_nshomate(0) {
    std::fill(m_shomate.begin(), m_shomate.end(), 0.);
    std::fill(m_shomate_sp.begin(), m_shomate_sp.end(), 0.);
  }
 
  virtual ~Molecule() {}
 
  void LoadThermodynamicFile(std::string chemfile);
 
  virtual double cp(double T) const;
 
  virtual double enthalpy(double T) const;
 
  virtual double entropy(double T) const;
 
  virtual double latent(double T) const;
 
  double sat_vapor_p(double T) const {
    return m_pr * exp((1. - m_tr / T) * m_beta - m_gamma * log(T / m_tr));
  };
 
  double isat_vapor_p(double P) const;
 
  std::string name() const { return m_name; }
 
  double mu() const { return m_mu; }
 
  double cp() const { return m_cp; }
 
  double tr() const { return m_tr; }
 
  double pr() const { return m_pr; }
 
  double tc() const { return m_tc; }
 
  double pc() const { return m_pc; }
 
  double latent() const { return m_latent; }
};
 
class Hydrogen {
 public:
  Hydrogen();
 
  static double fpara_equil(double T);
  static double cp_para(double T);
  static double cp_ortho(double T);
  static double cp_norm(double T);
  static double cp_equil(double T);
  static double cp_nist(double T);
 
 private:
  static double FJ_[20];
  static double DJ_[20];
  static double nist_shomate1_[7];  // 298 ~ 1000 K
  static double nist_shomate2_[7];  // 1000 ~ 2500 K
  static double nist_shomate3_[7];  // 2500 ~ 6000 K
  static void get_cp_(double *cp_para, double *cp_equil, double *cp_norm,
                      double *cp_ortho, double T);
};
 
class Helium {
 public:
  static double cp_nist(double T);
 
 private:
  static double nist_shomate_[7];  // 300 ~ 600 K
};
 
class Methane {
 public:
  static double cp_nist(double T);
 
 private:
  static double nist_shomate1_[7];  // 298 ~ 1300 K
  static double nist_shomate2_[7];  // 1300 ~ 6000 K
};
 
#endif  // SRC_SNAP_THERMODYNAMICS_MOLECULES_HPP_