olb::interaction::MCPRpseudoPotential< N_COMPONENTS > Struct Template Reference

#include <interactionPotential.h>

Collaboration diagram for olb::interaction::MCPRpseudoPotential< N_COMPONENTS >:

Public Member Functions
template<typename X_I , typename G_JK , typename BETA_JK , typename V = typename X_I::value_t>
V	G_Excess (const X_I &x_i, const G_JK &g_jk, const BETA_JK &beta_jk) any_platform
template<typename X_I , typename B , typename V = typename X_I::value_t>
V	b_mix (const X_I &x_i, const B &b) any_platform
template<typename X_I , typename A_I , typename B , typename V = typename X_I::value_t>
V	a_mix (const X_I &x_i, const A_I &a_i, const B &b, V b_m, V G_E) any_platform
template<typename RHO_FIELD , typename __T , typename K , typename A_C , typename B , typename T_C , typename M , typename ALPHA , typename G_I , typename G_II , typename BIG_M , typename V = typename RHO_FIELD::value_t>
V	compute (const RHO_FIELD &rhoField, const __T &_T, const K &k, const A_C &a_c, const B &b, const T_C &T_c, const M &m, const ALPHA &alpha, const G_I &g_I, const G_II &g_II, const BIG_M &_M) any_platform
template<typename RHO_FIELD , typename A_C , typename B , typename T_C , typename M , typename ALPHA , typename G_I , typename G_II , typename BIG_M , typename V = typename RHO_FIELD::value_t>
V	computeP (const RHO_FIELD &rhoField, V _T, const A_C &a_c, const B &b, const T_C &T_c, const M &m, const ALPHA &alpha, const G_I &g_I, const G_II &g_II, const BIG_M &_M) any_platform

Detailed Description

template<unsigned N_COMPONENTS>
struct olb::interaction::MCPRpseudoPotential< N_COMPONENTS >

Definition at line 115 of file interactionPotential.h.

Member Function Documentation

a_mix()

template<unsigned N_COMPONENTS>

template<typename X_I , typename A_I , typename B , typename V = typename X_I::value_t>

V olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::a_mix ( const X_I & x_i, const A_I & a_i, const B & b, V b_m, V G_E )

inline

Definition at line 141 of file interactionPotential.h.

                                                                                 {
    V a_sum = 0;
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      a_sum = a_sum + x_i[i]*a_i[i]/b[i];
    }
    /*double a_m = 0;
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      for(unsigned j = 0; j < N_COMPONENTS; j++){
        a_m += x_i[i]*x_i[j]*util::pow(a_i[i]*a_i[j],0.5);
      }
    }
    return a_m;*/
    return b_m * (a_sum - G_E / 0.6232252401);
  };

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b_mix()

template<unsigned N_COMPONENTS>

template<typename X_I , typename B , typename V = typename X_I::value_t>

V olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::b_mix ( const X_I & x_i, const B & b )

inline

Definition at line 132 of file interactionPotential.h.

                                                   {
    V b_m = 0;
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      b_m += b[i]*x_i[i];
    }
    return b_m;
  };

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compute()

template<unsigned N_COMPONENTS>

template<typename RHO_FIELD , typename __T , typename K , typename A_C , typename B , typename T_C , typename M , typename ALPHA , typename G_I , typename G_II , typename BIG_M , typename V = typename RHO_FIELD::value_t>

V olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::compute ( const RHO_FIELD & rhoField, const __T & _T, const K & k, const A_C & a_c, const B & b, const T_C & T_c, const M & m, const ALPHA & alpha, const G_I & g_I, const G_II & g_II, const BIG_M & _M )

inline

Definition at line 157 of file interactionPotential.h.

                                                                                                                                                                                                              {
    Vector<V,N_COMPONENTS> molarRhoField{}, a_i{}, x_i{};
    Vector<V,N_COMPONENTS*N_COMPONENTS> g_jk{}, beta_jk{};
    V R = 1;
    V molarRho = 0;
    V Rho = 0;
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      a_i[i] = a_c[i] * util::pow((1 + m[i] * (1 - util::pow((_T/T_c[i]),0.5))),2);
      for(unsigned j = 0; j < N_COMPONENTS; j++){
        g_jk[N_COMPONENTS*i+j] = g_I[N_COMPONENTS*i+j] + g_II[N_COMPONENTS*i+j] * _T;
        beta_jk[N_COMPONENTS*i+j] = b[j] * util::exp(-alpha[N_COMPONENTS*i+j]*g_jk[N_COMPONENTS*i+j]/(R*_T));
      }
      molarRhoField[i] = rhoField[i]/_M[i];
      molarRho += molarRhoField[i];
      Rho += rhoField[i];
    }
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      x_i[i] = molarRhoField[i]/molarRho;
    }
    V g_E = G_Excess(x_i, g_jk, beta_jk);
    V b_m = b_mix(x_i, b);
    V a_m = a_mix(x_i, a_i, b, b_m, g_E);
    V p = molarRho*R*_T/(1-b_m*molarRho) - a_m*molarRho*molarRho/(1+2*b_m*molarRho-b_m*molarRho*b_m*molarRho);
    V psi = util::sqrt(-6.*(k*p - Rho/3.));
    return psi;
  };

References olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::a_mix(), olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::b_mix(), olb::util::exp(), olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::G_Excess(), olb::util::pow(), and olb::util::sqrt().

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computeP()

template<unsigned N_COMPONENTS>

template<typename RHO_FIELD , typename A_C , typename B , typename T_C , typename M , typename ALPHA , typename G_I , typename G_II , typename BIG_M , typename V = typename RHO_FIELD::value_t>

V olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::computeP ( const RHO_FIELD & rhoField, V _T, const A_C & a_c, const B & b, const T_C & T_c, const M & m, const ALPHA & alpha, const G_I & g_I, const G_II & g_II, const BIG_M & _M )

inline

Definition at line 185 of file interactionPotential.h.

                                                                                                                                                                                          {
    olb::Vector<V,N_COMPONENTS> molarRhoField{}, a_i{}, x_i{};
    olb::Vector<V,N_COMPONENTS*N_COMPONENTS> g_jk{}, beta_jk{};
    V R = 1;
    V molarRho = 0;
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      a_i[i] = a_c[i] * util::pow((1 + m[i] * (1 - util::pow((_T/T_c[i]),0.5))),2);
      for(unsigned j = 0; j < N_COMPONENTS; j++){
        g_jk[N_COMPONENTS*i+j] = g_I[N_COMPONENTS*i+j] + g_II[N_COMPONENTS*i+j] * _T;
        beta_jk[N_COMPONENTS*i+j] = b[j] * util::exp(-alpha[N_COMPONENTS*i+j]*g_jk[N_COMPONENTS*i+j]/(R*_T));
      }
      molarRhoField[i] = rhoField[i]/_M[i];
      molarRho += molarRhoField[i];
    }
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      x_i[i] = molarRhoField[i]/molarRho;
    }
    V g_E = G_Excess(x_i, g_jk, beta_jk);
    V b_m = b_mix(x_i, b);
    V a_m = a_mix(x_i, a_i, b, b_m, g_E);
    V p = molarRho*R*_T/(1-b_m*molarRho) - a_m*molarRho*molarRho/(1+2*b_m*molarRho-b_m*molarRho*b_m*molarRho);
    return p;
  }

References olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::a_mix(), olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::b_mix(), olb::util::exp(), olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::G_Excess(), and olb::util::pow().

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G_Excess()

template<unsigned N_COMPONENTS>

template<typename X_I , typename G_JK , typename BETA_JK , typename V = typename X_I::value_t>

V olb::interaction::MCPRpseudoPotential< N_COMPONENTS >::G_Excess ( const X_I & x_i, const G_JK & g_jk, const BETA_JK & beta_jk )

inline

Definition at line 117 of file interactionPotential.h.

                                                                                    {
    V G_E = 0;
    for(unsigned i = 0; i < N_COMPONENTS; i++){
      V sum1 = 0;
      V sum2 = 0;
      for(unsigned j = 0; j < N_COMPONENTS; j++){
        sum1 = sum1 + x_i[j]*g_jk[i+N_COMPONENTS*j]*beta_jk[i+N_COMPONENTS*j];
        sum2 = sum2 + x_i[j]*beta_jk[i+N_COMPONENTS*j];
      }
      G_E = G_E + x_i[i] * sum1/sum2;
    }
    return G_E;
  };

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The documentation for this struct was generated from the following file:

• src/dynamics/interactionPotential.h