#include #include "Helmholtz.h" namespace CoolProp{ void ResidualHelmholtzPower::to_json(rapidjson::Value &el, rapidjson::Document &doc) { el.AddMember("type","ResidualHelmholtzPower",doc.GetAllocator()); rapidjson::Value _n(rapidjson::kArrayType), _d(rapidjson::kArrayType), _t(rapidjson::kArrayType), _l(rapidjson::kArrayType); for (unsigned int i = 0; i <= N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; _n.PushBack((double)el.n,doc.GetAllocator()); _d.PushBack((double)el.d,doc.GetAllocator()); _t.PushBack((double)el.t,doc.GetAllocator()); _l.PushBack((double)el.l,doc.GetAllocator()); } el.AddMember("n",_n,doc.GetAllocator()); el.AddMember("d",_d,doc.GetAllocator()); el.AddMember("t",_t,doc.GetAllocator()); el.AddMember("l",_l,doc.GetAllocator()); } long double ResidualHelmholtzPower::base(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta); for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li > 0){ s[i] = ni*exp(ti*log_tau+di*log_delta-pow(delta,li)); } else{ s[i] = ni*exp(ti*log_tau+di*log_delta); } } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dDelta(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta); for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, lid = el.ld, pow_delta_li; int li = el.l; if (li > 0){ pow_delta_li = pow(delta, li); s[i] = ni*(di-lid*pow_delta_li)*exp(ti*log_tau+(di-1)*log_delta-pow_delta_li); } else{ s[i] = ni*di*exp(ti*log_tau+(di-1)*log_delta); } } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta); for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { s[i] = ni*ti*exp((ti-1)*log_tau+di*log_delta-pow(delta, li)); } else s[i] = ni*ti*exp((ti-1)*log_tau+di*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dDelta2(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { pow_delta_li = pow(delta, li); s[i] = ni*((di-li*pow_delta_li)*(di-1.0-li*pow_delta_li) - li*li*pow_delta_li)*exp(ti*log_tau+(di-2)*log_delta-pow_delta_li); } else s[i] = ni*di*(di-1.0)*exp(ti*log_tau+(di-2)*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dDelta_dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { pow_delta_li = pow(delta, li); s[i] = ni*ti*(di-li*pow_delta_li)*exp((ti-1)*log_tau+(di-1)*log_delta-pow_delta_li); } else s[i] = ni*di*ti*exp((ti-1)*log_tau+(di-1)*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dTau2(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { pow_delta_li = pow(delta, li); s[i] = ni*ti*(ti-1)*exp((ti-2)*log_tau+di*log_delta-pow_delta_li); } else s[i] = ni*ti*(ti-1)*exp((ti-2)*log_tau+di*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dDelta3(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { pow_delta_li = pow(delta, li); long double bracket = (di*(di-1)*(di-2)+pow_delta_li*(-2*li+6*di*li-3*di*di*li-3*di*li*li+3*li*li-li*li*li)+pow_delta_li*pow_delta_li*(3*di*li*li-3*li*li+3*li*li*li)-li*li*li*pow_delta_li*pow_delta_li*pow_delta_li); s[i] = ni*bracket*exp(ti*log_tau+(di-3)*log_delta-pow_delta_li); } else s[i] = ni*di*(di-1.0)*(di-2)*exp(ti*log_tau+(di-3)*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dDelta2_dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { pow_delta_li = pow(delta, li); s[i] = ni*ti*(((di-li*pow_delta_li))*(di-1-li*pow_delta_li)-li*li*pow_delta_li)*exp((ti-1)*log_tau+(di-2)*log_delta-pow_delta_li); } else s[i] = ni*di*ti*(di-1)*exp((ti-1)*log_tau+(di-2)*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dDelta_dTau2(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li>0) { pow_delta_li = pow(delta, li); s[i] = ni*ti*(ti-1)*(di-li*pow_delta_li)*exp((ti-2)*log_tau+(di-1)*log_delta-pow_delta_li); } else s[i] = ni*ti*(ti-1)*di*exp((ti-2)*log_tau+(di-1)*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzPower::dTau3(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta); for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzPowerElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t; int li = el.l; if (li > 0) { s[i] = ni*ti*(ti-1)*(ti-2)*exp((ti-3)*log_tau+di*log_delta-pow(delta,li)); } else s[i] = ni*ti*(ti-1)*(ti-2)*exp((ti-3)*log_tau+di*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); }; void ResidualHelmholtzExponential::to_json(rapidjson::Value &el, rapidjson::Document &doc) { el.AddMember("type","ResidualHelmholtzExponential",doc.GetAllocator()); rapidjson::Value _n(rapidjson::kArrayType), _d(rapidjson::kArrayType), _t(rapidjson::kArrayType), _l(rapidjson::kArrayType), _g(rapidjson::kArrayType); for (unsigned int i=0; i<=N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; _n.PushBack((double)el.n, doc.GetAllocator()); _d.PushBack((double)el.d, doc.GetAllocator()); _t.PushBack((double)el.t, doc.GetAllocator()); _l.PushBack((double)el.l, doc.GetAllocator()); _g.PushBack((double)el.g, doc.GetAllocator()); } el.AddMember("n",_n,doc.GetAllocator()); el.AddMember("d",_d,doc.GetAllocator()); el.AddMember("t",_t,doc.GetAllocator()); el.AddMember("l",_l,doc.GetAllocator()); el.AddMember("g",_g,doc.GetAllocator()); } long double ResidualHelmholtzExponential::base(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta); for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; s[i] = ni*exp(ti*log_tau+di*log_delta-gi*pow(delta, li)); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dDelta(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); s[i] = ni*(di-gi*li*pow_delta_li)*exp(ti*log_tau+(di-1)*log_delta-gi*pow_delta_li); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); s[i] = ni*ti*exp((ti-1)*log_tau+di*log_delta-gi*pow(delta,li)); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dDelta2(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); // Typo in Span, 2000, re-derived from Sympy double bracket = di*di - 2*di*pow(delta,li)*gi*li - di + pow(delta,2*li)*gi*gi*li*li - pow(delta,li)*gi*li*li + pow(delta,li)*gi*li; s[i] = ni*bracket*exp(ti*log_tau+(di-2)*log_delta-gi*pow_delta_li); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dDelta_dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); s[i] = ni*ti*(di-gi*li*pow_delta_li)*exp((ti-1)*log_tau+(di-1)*log_delta-gi*pow_delta_li); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dTau2(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); s[i] = ni*ti*(ti-1)*exp((ti-2)*log_tau+di*log_delta-gi*pow(delta,li)); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dDelta3(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); // >> n_i, tau, t_i, d_i, delta, g_i, l_i = symbols(' n_i tau t_i d_i delta g_i l_i') // >> phir = n_i*tau**t_i*delta**d_i*exp(-g_i*pow(delta,l_i)) // >> simplify(diff(diff(diff(phir,delta),delta),delta)) long double pow_delta_2li = pow(delta,2*li); long double pow_delta_3li = pow(delta,3*li); long double bracket = di*di*di - 3*di*di*pow_delta_li*gi*li - 3*di*di + 3*di*pow_delta_2li*gi*gi*li*li - 3*di*pow_delta_li*gi*li*li + 6*di*pow_delta_li*gi*li + 2*di - pow_delta_3li*gi*gi*gi*li*li*li + 3*pow_delta_2li*gi*gi*li*li*li - 3*pow_delta_2li*gi*gi*li*li - pow_delta_li*gi*li*li*li + 3*pow_delta_li*gi*li*li - 2*pow_delta_li*gi*li; s[i] = ni*bracket*exp(ti*log_tau+(di-3)*log_delta-gi*pow_delta_li); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dDelta2_dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); // Typo in Span, 2000, re-derived from Sympy long double bracket = di*di - 2*di*pow(delta,li)*gi*li - di + pow(delta,2*li)*gi*gi*li*li - pow(delta, li)*gi*li*li + pow(delta,li)*gi*li; s[i] = ni*ti*bracket*exp((ti-1)*log_tau+(di-2)*log_delta-gi*pow_delta_li); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dDelta_dTau2(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); s[i] = ni*ti*(ti-1)*(di-gi*li*pow_delta_li)*exp((ti-2)*log_tau+(di-1)*log_delta-gi*pow_delta_li); } return std::accumulate(s.begin(), s.end(), 0.0); }; long double ResidualHelmholtzExponential::dTau3(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta), pow_delta_li; for (std::size_t i = 0; i < N; ++i) { ResidualHelmholtzExponentialElement &el = elements[i]; long double ni = el.n, di = el.d, ti = el.t, gi = el.g, li = el.l; pow_delta_li = pow(delta, li); s[i] = ni*ti*(ti-1)*(ti-2)*exp((ti-3)*log_tau+di*log_delta-gi*pow(delta,li)); } return std::accumulate(s.begin(), s.end(), 0.0); }; void ResidualHelmholtzGaussian::to_json(rapidjson::Value &el, rapidjson::Document &doc) { el.AddMember("type","ResidualHelmholtzGaussian",doc.GetAllocator()); rapidjson::Value _n(rapidjson::kArrayType), _d(rapidjson::kArrayType), _t(rapidjson::kArrayType), _eta(rapidjson::kArrayType), _epsilon(rapidjson::kArrayType), _beta(rapidjson::kArrayType), _gamma(rapidjson::kArrayType); for (unsigned int i=0; i<=N; ++i) { ResidualHelmholtzGaussianElement &el = elements[i]; _n.PushBack((double)el.n,doc.GetAllocator()); _d.PushBack((double)el.d,doc.GetAllocator()); _t.PushBack((double)el.t,doc.GetAllocator()); _eta.PushBack((double)el.eta,doc.GetAllocator()); _epsilon.PushBack((double)el.epsilon,doc.GetAllocator()); _beta.PushBack((double)el.beta,doc.GetAllocator()); _gamma.PushBack((double)el.gamma,doc.GetAllocator()); } el.AddMember("n",_n,doc.GetAllocator()); el.AddMember("d",_d,doc.GetAllocator()); el.AddMember("t",_t,doc.GetAllocator()); el.AddMember("eta",_eta,doc.GetAllocator()); el.AddMember("epsilon",_epsilon,doc.GetAllocator()); el.AddMember("beta",_beta,doc.GetAllocator()); el.AddMember("gamma",_gamma,doc.GetAllocator()); } long double ResidualHelmholtzGaussian::base(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} for (std::size_t i=0; i0 && mi == 0){ long double pow_delta_li = pow(delta,li); s[i] = ni*(di-li*pow_delta_li)*exp(ti*log_tau+(di-1)*log_delta-pow_delta_li); } else s[i] = ni*di*exp(ti*log_tau+(di-1)*log_delta); } return std::accumulate(s.begin(), s.end(), 0.0); } long double ResidualHelmholtzLemmon2005::dTau(const long double &tau, const long double &delta) throw() { if (N==0){return 0.0;} long double log_tau = log(tau), log_delta = log(delta); for (std::size_t i=0; ig(this->eta(delta))*(exp(this->epsilonbar*tau)-1)*this->kappabar; } long double ResidualHelmholtzSAFTAssociating::dDeltabar_ddelta__consttau(const long double &tau, const long double &delta) { return this->dg_deta(this->eta(delta))*(exp(this->epsilonbar*tau)-1)*this->kappabar*this->vbarn; } long double ResidualHelmholtzSAFTAssociating::d2Deltabar_ddelta2__consttau(const long double &tau, const long double &delta) { return this->d2g_deta2(this->eta(delta))*(exp(this->epsilonbar*tau)-1)*this->kappabar*pow(this->vbarn,(int)2); } long double ResidualHelmholtzSAFTAssociating::dDeltabar_dtau__constdelta(const long double &tau, const long double &delta) { return this->g(this->eta(delta))*this->kappabar*exp(this->epsilonbar*tau)*this->epsilonbar; } long double ResidualHelmholtzSAFTAssociating::d2Deltabar_dtau2__constdelta(const long double &tau, const long double &delta) { return this->g(this->eta(delta))*this->kappabar*exp(this->epsilonbar*tau)*pow(this->epsilonbar,(int)2); } long double ResidualHelmholtzSAFTAssociating::d2Deltabar_ddelta_dtau(const long double &tau, const long double &delta) { return this->dg_deta(this->eta(delta))*exp(this->epsilonbar*tau)*this->epsilonbar*this->kappabar*this->vbarn; } long double ResidualHelmholtzSAFTAssociating::d3Deltabar_dtau3__constdelta(const long double &tau, const long double &delta) { return this->g(this->eta(delta))*this->kappabar*exp(this->epsilonbar*tau)*pow(this->epsilonbar,(int)3); } long double ResidualHelmholtzSAFTAssociating::d3Deltabar_ddelta_dtau2(const long double &tau, const long double &delta) { return this->dg_deta(this->eta(delta))*this->kappabar*exp(this->epsilonbar*tau)*pow(this->epsilonbar,(int)2)*this->vbarn; } long double ResidualHelmholtzSAFTAssociating::d3Deltabar_ddelta2_dtau(const long double &tau, const long double &delta) { return this->d2g_deta2(this->eta(delta))*exp(this->epsilonbar*tau)*this->epsilonbar*this->kappabar*pow(this->vbarn,(int)2); } long double ResidualHelmholtzSAFTAssociating::d3Deltabar_ddelta3__consttau(const long double &tau, const long double &delta) { return this->d3g_deta3(this->eta(delta))*(exp(this->epsilonbar*tau)-1)*this->kappabar*pow(this->vbarn,(int)3); } long double ResidualHelmholtzSAFTAssociating::X(const long double &delta, const long double &Deltabar) { return 2/(sqrt(1+4*Deltabar*delta)+1); } long double ResidualHelmholtzSAFTAssociating::dX_dDeltabar__constdelta(const long double &delta, const long double &Deltabar) { long double X = this->X(delta,Deltabar); return -delta*X*X/(2*Deltabar*delta*X+1); } long double ResidualHelmholtzSAFTAssociating::dX_ddelta__constDeltabar(const long double &delta, const long double &Deltabar) { long double X = this->X(delta,Deltabar); return -Deltabar*X*X/(2*Deltabar*delta*X+1); } long double ResidualHelmholtzSAFTAssociating::dX_dtau(const long double &tau, const long double &delta) { long double Deltabar = this->Deltabar(tau, delta); return this->dX_dDeltabar__constdelta(delta, Deltabar)*this->dDeltabar_dtau__constdelta(tau, delta); } long double ResidualHelmholtzSAFTAssociating::dX_ddelta(const long double &tau, const long double &delta) { long double Deltabar = this->Deltabar(tau, delta); return (this->dX_ddelta__constDeltabar(delta, Deltabar) + this->dX_dDeltabar__constdelta(delta, Deltabar)*this->dDeltabar_ddelta__consttau(tau, delta)); } long double ResidualHelmholtzSAFTAssociating::d2X_dtau2(const long double &tau, const long double &delta) { long double Deltabar = this->Deltabar(tau, delta); long double X = this->X(delta, Deltabar); long double beta = this->dDeltabar_dtau__constdelta(tau, delta); long double d_dXdtau_dbeta = -delta*X*X/(2*Deltabar*delta*X+1); long double d_dXdtau_dDeltabar = 2*delta*delta*X*X*X/pow(2*Deltabar*delta*X+1,2)*beta; long double d_dXdtau_dX = -2*beta*delta*X*(Deltabar*delta*X+1)/pow(2*Deltabar*delta*X+1,2); long double dbeta_dtau = this->d2Deltabar_dtau2__constdelta(tau, delta); long double dX_dDeltabar = this->dX_dDeltabar__constdelta(delta, Deltabar); return d_dXdtau_dX*dX_dDeltabar*beta+d_dXdtau_dDeltabar*beta+d_dXdtau_dbeta*dbeta_dtau; } long double ResidualHelmholtzSAFTAssociating::d2X_ddeltadtau(const long double &tau, const long double &delta) { long double Deltabar = this->Deltabar(tau, delta); long double X = this->X(delta, Deltabar); long double alpha = this->dDeltabar_ddelta__consttau(tau, delta); long double beta = this->dDeltabar_dtau__constdelta(tau, delta); long double dalpha_dtau = this->d2Deltabar_ddelta_dtau(tau, delta); long double d_dXddelta_dDeltabar = X*X*(2*delta*delta*X*alpha-1)/pow(2*Deltabar*delta*X+1,2); long double d_dXddelta_dalpha = -delta*X*X/(2*Deltabar*delta*X+1); long double d_dXddelta_dX = -(Deltabar+delta*alpha)*2*(Deltabar*delta*X*X+X)/pow(2*Deltabar*delta*X+1,2); long double dX_dDeltabar = this->dX_dDeltabar__constdelta(delta, Deltabar); return d_dXddelta_dX*dX_dDeltabar*beta+d_dXddelta_dDeltabar*beta+d_dXddelta_dalpha*dalpha_dtau; } long double ResidualHelmholtzSAFTAssociating::d2X_ddelta2(const long double &tau, const long double &delta) { long double Deltabar = this->Deltabar(tau, delta); long double X = this->X(delta, Deltabar); long double alpha = this->dDeltabar_ddelta__consttau(tau, delta); long double dalpha_ddelta = this->d2Deltabar_ddelta2__consttau(tau, delta); long double dX_ddelta_constall = X*X*(2*Deltabar*Deltabar*X-alpha)/pow(2*Deltabar*delta*X+1,2); long double d_dXddelta_dX = -(Deltabar+delta*alpha)*2*(Deltabar*delta*X*X+X)/pow(2*Deltabar*delta*X+1,2); long double d_dXddelta_dDeltabar = X*X*(2*delta*delta*X*alpha-1)/pow(2*Deltabar*delta*X+1,2); long double d_dXddelta_dalpha = -delta*X*X/(2*Deltabar*delta*X+1); long double dX_dDeltabar = this->dX_dDeltabar__constdelta(delta, Deltabar); long double dX_ddelta = this->dX_ddelta__constDeltabar(delta, Deltabar); long double val = (dX_ddelta_constall + d_dXddelta_dX*dX_ddelta + d_dXddelta_dX*dX_dDeltabar*alpha + d_dXddelta_dDeltabar*alpha + d_dXddelta_dalpha*dalpha_ddelta); return val; } long double ResidualHelmholtzSAFTAssociating::d3X_dtau3(const long double &tau, const long double &delta) { long double Delta = this->Deltabar(tau, delta); long double X = this->X(delta, Delta); long double dX_dDelta = this->dX_dDeltabar__constdelta(delta, Delta); long double Delta_t = this->dDeltabar_dtau__constdelta(tau, delta); long double Delta_tt = this->d2Deltabar_dtau2__constdelta(tau, delta); long double Delta_ttt = this->d3Deltabar_dtau3__constdelta(tau, delta); long double dXtt_dX = 2*X*delta*(-6*Delta*pow(Delta_t, 2)*pow(X, 2)*pow(delta, 2)*(Delta*X*delta + 1) + 3*pow(Delta_t, 2)*X*delta*(2*Delta*X*delta + 1) - Delta_tt*pow(2*Delta*X*delta + 1, 3) + X*delta*(Delta*Delta_tt + 3*pow(Delta_t, 2))*pow(2*Delta*X*delta + 1, 2))/pow(2*Delta*X*delta + 1, 4); long double dXtt_dDelta = 2*pow(X, 3)*pow(delta, 2)*(-6*pow(Delta_t, 2)*X*delta*(Delta*X*delta + 1) - 3*pow(Delta_t, 2)*X*delta*(2*Delta*X*delta + 1) + Delta_tt*pow(2*Delta*X*delta + 1, 2))/pow(2*Delta*X*delta + 1, 4); long double dXtt_dDelta_t = 4*Delta_t*pow(X, 3)*pow(delta, 2)*(3*Delta*X*delta + 2)/pow(2*Delta*X*delta + 1, 3); long double dXtt_dDelta_tt = -pow(X, 2)*delta/(2*Delta*X*delta + 1); return dXtt_dX*dX_dDelta*Delta_t+dXtt_dDelta*Delta_t + dXtt_dDelta_t*Delta_tt + dXtt_dDelta_tt*Delta_ttt; } long double ResidualHelmholtzSAFTAssociating::d3X_ddeltadtau2(const long double &tau, const long double &delta) { long double Delta = this->Deltabar(tau, delta); long double X = this->X(delta, Delta); long double dX_ddelta = this->dX_ddelta__constDeltabar(delta, Delta); long double dX_dDelta = this->dX_dDeltabar__constdelta(delta, Delta); long double Delta_t = this->dDeltabar_dtau__constdelta(tau, delta); long double Delta_d = this->dDeltabar_ddelta__consttau(tau, delta); long double Delta_dt = this->d2Deltabar_ddelta_dtau(tau, delta); long double Delta_tt = this->d2Deltabar_dtau2__constdelta(tau, delta); long double Delta_dtt = this->d3Deltabar_ddelta_dtau2(tau, delta); long double dXtt_ddelta = pow(X, 2)*(-12*Delta*pow(Delta_t, 2)*pow(X, 2)*pow(delta, 2)*(Delta*X*delta + 1) + 2*pow(Delta_t, 2)*X*delta*(-Delta*X*delta + 2)*(2*Delta*X*delta + 1) - Delta_tt*pow(2*Delta*X*delta + 1, 3) + 2*X*delta*(Delta*Delta_tt + 2*pow(Delta_t, 2))*pow(2*Delta*X*delta + 1, 2))/pow(2*Delta*X*delta + 1, 4); long double dXtt_dX = 2*X*delta*(-6*Delta*pow(Delta_t, 2)*pow(X, 2)*pow(delta, 2)*(Delta*X*delta + 1) + 3*pow(Delta_t, 2)*X*delta*(2*Delta*X*delta + 1) - Delta_tt*pow(2*Delta*X*delta + 1, 3) + X*delta*(Delta*Delta_tt + 3*pow(Delta_t, 2))*pow(2*Delta*X*delta + 1, 2))/pow(2*Delta*X*delta + 1, 4); long double dXtt_dDelta = 2*pow(X, 3)*pow(delta, 2)*(-6*pow(Delta_t, 2)*X*delta*(Delta*X*delta + 1) - 3*pow(Delta_t, 2)*X*delta*(2*Delta*X*delta + 1) + Delta_tt*pow(2*Delta*X*delta + 1, 2))/pow(2*Delta*X*delta + 1, 4); long double dXtt_dDelta_t = 4*Delta_t*pow(X, 3)*pow(delta, 2)*(3*Delta*X*delta + 2)/pow(2*Delta*X*delta + 1, 3); long double dXtt_dDelta_tt = -pow(X, 2)*delta/(2*Delta*X*delta + 1); return dXtt_ddelta + dXtt_dX*dX_ddelta + dXtt_dX*dX_dDelta*Delta_d + dXtt_dDelta*Delta_d + dXtt_dDelta_t*Delta_dt + dXtt_dDelta_tt*Delta_dtt; } long double ResidualHelmholtzSAFTAssociating::d3X_ddelta2dtau(const long double &tau, const long double &delta) { long double Delta = this->Deltabar(tau, delta); long double X = this->X(delta, Delta); long double dX_dDelta = this->dX_dDeltabar__constdelta(delta, Delta); long double Delta_t = this->dDeltabar_dtau__constdelta(tau, delta); long double Delta_d = this->dDeltabar_ddelta__consttau(tau, delta); long double Delta_dd = this->d2Deltabar_ddelta2__consttau(tau, delta); long double Delta_dt = this->d2Deltabar_ddelta_dtau(tau, delta); long double Delta_ddt = this->d3Deltabar_ddelta2_dtau(tau, delta); long double dXdd_dX = 2*X*(-6*Delta*pow(X, 2)*delta*pow(Delta + Delta_d*delta, 2)*(Delta*X*delta + 1) - Delta_dd*delta*pow(2*Delta*X*delta + 1, 3) + 2*X*(2*Delta*X*delta + 1)*(-Delta*Delta_d*delta*(2*Delta_d*X*pow(delta, 2) - 1) - Delta*delta*(2*pow(Delta, 2)*X - Delta_d) + Delta*(Delta + Delta_d*delta)*(Delta*X*delta + 1) + Delta_d*delta*(Delta + Delta_d*delta)*(Delta*X*delta + 1)) + pow(2*Delta*X*delta + 1, 2)*(3*pow(Delta, 2)*X + Delta*Delta_dd*X*pow(delta, 2) + Delta*X*(Delta + Delta_d*delta) + pow(Delta_d, 2)*X*pow(delta, 2) + Delta_d*X*delta*(Delta + Delta_d*delta) + Delta_d*(2*Delta_d*X*pow(delta, 2) - 1) - Delta_d))/pow(2*Delta*X*delta + 1, 4); long double dXdd_dDelta = pow(X, 3)*(-8*pow(Delta, 2)*Delta_d*pow(X, 2)*pow(delta, 3) + 8*pow(Delta, 2)*Delta_dd*pow(X, 2)*pow(delta, 4) + 10*pow(Delta, 2)*X*delta - 24*Delta*pow(Delta_d, 2)*pow(X, 2)*pow(delta, 4) + 8*Delta*Delta_d*X*pow(delta, 2) + 8*Delta*Delta_dd*X*pow(delta, 3) + 8*Delta - 18*pow(Delta_d, 2)*X*pow(delta, 3) + 12*Delta_d*delta + 2*Delta_dd*pow(delta, 2))/(16*pow(Delta, 4)*pow(X, 4)*pow(delta, 4) + 32*pow(Delta, 3)*pow(X, 3)*pow(delta, 3) + 24*pow(Delta, 2)*pow(X, 2)*pow(delta, 2) + 8*Delta*X*delta + 1); long double dXdd_dDelta_d = 2*pow(X, 2)*(2*X*delta*(Delta + Delta_d*delta)*(Delta*X*delta + 1) + (2*Delta*X*delta + 1)*(2*Delta_d*X*pow(delta, 2) - 1))/pow(2*Delta*X*delta + 1, 3); long double dXdd_dDelta_dd = -pow(X, 2)*delta/(2*Delta*X*delta + 1); return dXdd_dX*dX_dDelta*Delta_t + dXdd_dDelta*Delta_t + dXdd_dDelta_d*Delta_dt + dXdd_dDelta_dd*Delta_ddt; } double Xdd(double X, double delta, double Delta, double Delta_d, double Delta_dd) { return Delta*pow(X, 2)*(2*Delta + 2*Delta_d*delta)*(Delta*pow(X, 2)*delta + X)/pow(2*Delta*X*delta + 1, 3) + Delta_d*pow(X, 2)*delta*(2*Delta + 2*Delta_d*delta)*(Delta*pow(X, 2)*delta + X)/pow(2*Delta*X*delta + 1, 3) + Delta_d*pow(X, 2)*(2*Delta_d*X*pow(delta, 2) - 1)/pow(2*Delta*X*delta + 1, 2) - Delta_dd*pow(X, 2)*delta/(2*Delta*X*delta + 1) + pow(X, 2)*(2*pow(Delta, 2)*X - Delta_d)/pow(2*Delta*X*delta + 1, 2); } long double ResidualHelmholtzSAFTAssociating::d3X_ddelta3(const long double &tau, const long double &delta) { long double Delta = this->Deltabar(tau, delta); long double X = this->X(delta, Delta); long double dX_ddelta = this->dX_ddelta__constDeltabar(delta, Delta); long double dX_dDelta = this->dX_dDeltabar__constdelta(delta, Delta); long double Delta_d = this->dDeltabar_ddelta__consttau(tau, delta); long double Delta_dd = this->d2Deltabar_ddelta2__consttau(tau, delta); long double Delta_ddd = this->d3Deltabar_ddelta3__consttau(tau, delta); long double dXdd_dX = 2*X*(-6*Delta*pow(X, 2)*delta*pow(Delta + Delta_d*delta, 2)*(Delta*X*delta + 1) - Delta_dd*delta*pow(2*Delta*X*delta + 1, 3) + 2*X*(2*Delta*X*delta + 1)*(-Delta*Delta_d*delta*(2*Delta_d*X*pow(delta, 2) - 1) - Delta*delta*(2*pow(Delta, 2)*X - Delta_d) + Delta*(Delta + Delta_d*delta)*(Delta*X*delta + 1) + Delta_d*delta*(Delta + Delta_d*delta)*(Delta*X*delta + 1)) + pow(2*Delta*X*delta + 1, 2)*(3*pow(Delta, 2)*X + Delta*Delta_dd*X*pow(delta, 2) + Delta*X*(Delta + Delta_d*delta) + pow(Delta_d, 2)*X*pow(delta, 2) + Delta_d*X*delta*(Delta + Delta_d*delta) + Delta_d*(2*Delta_d*X*pow(delta, 2) - 1) - Delta_d))/pow(2*Delta*X*delta + 1, 4); long double dXdd_ddelta = pow(X, 2)*(-24*pow(Delta, 4)*pow(X, 3)*delta - 8*pow(Delta, 3)*Delta_d*pow(X, 3)*pow(delta, 2) - 18*pow(Delta, 3)*pow(X, 2) + 8*pow(Delta, 2)*Delta_d*pow(X, 2)*delta - 4*pow(Delta, 2)*Delta_dd*pow(X, 2)*pow(delta, 2) + 10*Delta*pow(Delta_d, 2)*pow(X, 2)*pow(delta, 2) + 12*Delta*Delta_d*X - 4*Delta*Delta_dd*X*delta + 8*pow(Delta_d, 2)*X*delta - Delta_dd)/(16*pow(Delta, 4)*pow(X, 4)*pow(delta, 4) + 32*pow(Delta, 3)*pow(X, 3)*pow(delta, 3) + 24*pow(Delta, 2)*pow(X, 2)*pow(delta, 2) + 8*Delta*X*delta + 1); long double dXdd_dDelta = pow(X, 3)*(-8*pow(Delta, 2)*Delta_d*pow(X, 2)*pow(delta, 3) + 8*pow(Delta, 2)*Delta_dd*pow(X, 2)*pow(delta, 4) + 10*pow(Delta, 2)*X*delta - 24*Delta*pow(Delta_d, 2)*pow(X, 2)*pow(delta, 4) + 8*Delta*Delta_d*X*pow(delta, 2) + 8*Delta*Delta_dd*X*pow(delta, 3) + 8*Delta - 18*pow(Delta_d, 2)*X*pow(delta, 3) + 12*Delta_d*delta + 2*Delta_dd*pow(delta, 2))/(16*pow(Delta, 4)*pow(X, 4)*pow(delta, 4) + 32*pow(Delta, 3)*pow(X, 3)*pow(delta, 3) + 24*pow(Delta, 2)*pow(X, 2)*pow(delta, 2) + 8*Delta*X*delta + 1); long double dXdd_dDelta_d = 2*pow(X, 2)*(2*X*delta*(Delta + Delta_d*delta)*(Delta*X*delta + 1) + (2*Delta*X*delta + 1)*(2*Delta_d*X*pow(delta, 2) - 1))/pow(2*Delta*X*delta + 1, 3); long double dXdd_dDelta_dd = -pow(X, 2)*delta/(2*Delta*X*delta + 1); return dXdd_ddelta + dXdd_dX*(dX_ddelta + dX_dDelta*Delta_d) + dXdd_dDelta*Delta_d + dXdd_dDelta_d*Delta_dd + dXdd_dDelta_dd*Delta_ddd; } long double ResidualHelmholtzSAFTAssociating::g(const long double &eta) { return 0.5*(2-eta)/pow(1-eta,(int)3); } long double ResidualHelmholtzSAFTAssociating::dg_deta(const long double &eta) { return 0.5*(5-2*eta)/pow(1-eta,(int)4); } long double ResidualHelmholtzSAFTAssociating::d2g_deta2(const long double &eta) { return 3*(3-eta)/pow(1-eta,(int)5); } long double ResidualHelmholtzSAFTAssociating::d3g_deta3(const long double &eta) { return 6*(7-2*eta)/pow(1-eta,(int)6); } long double ResidualHelmholtzSAFTAssociating::eta(const long double &delta){ return this->vbarn*delta; } long double ResidualHelmholtzSAFTAssociating::base(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); return this->m*this->a*((log(X)-X/2.0+0.5)); } long double ResidualHelmholtzSAFTAssociating::dDelta(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); return this->m*this->a*(1/X-0.5)*this->dX_ddelta(tau, delta); } long double ResidualHelmholtzSAFTAssociating::dTau(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); return this->m*this->a*(1/X-0.5)*this->dX_dtau(tau, delta); } long double ResidualHelmholtzSAFTAssociating::dTau2(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_tau = this->dX_dtau(tau, delta); long double X_tautau = this->d2X_dtau2(tau, delta); return this->m*this->a*((1/X-0.5)*X_tautau-pow(X_tau/X, 2)); } long double ResidualHelmholtzSAFTAssociating::dDelta2(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_delta = this->dX_ddelta(tau, delta); long double X_deltadelta = this->d2X_ddelta2(tau, delta); return this->m*this->a*((1/X-0.5)*X_deltadelta-pow(X_delta/X,2)); } long double ResidualHelmholtzSAFTAssociating::dDelta_dTau(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_delta = this->dX_ddelta(tau, delta); long double X_tau = this->dX_dtau(tau, delta); long double X_deltatau = this->d2X_ddeltadtau(tau, delta); return this->m*this->a*((-X_tau/X/X)*X_delta+X_deltatau*(1/X-0.5)); } long double ResidualHelmholtzSAFTAssociating::dTau3(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_t = this->dX_dtau(tau, delta); long double X_tt = this->d2X_dtau2(tau, delta); long double X_ttt = this->d3X_dtau3(tau, delta); return this->m*this->a*((1/X-1.0/2.0)*X_ttt+(-X_t/pow(X,(int)2))*X_tt-2*(pow(X,(int)2)*(X_t*X_tt)-pow(X_t,(int)2)*(X*X_t))/pow(X,(int)4)); } long double ResidualHelmholtzSAFTAssociating::dDelta_dTau2(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_t = this->dX_dtau(tau, delta); long double X_d = this->dX_ddelta(tau, delta); long double X_tt = this->d2X_dtau2(tau, delta); long double X_dt = this->d2X_ddeltadtau(tau, delta); long double X_dtt = this->d3X_ddeltadtau2(tau, delta); return this->m*this->a*((1/X-1.0/2.0)*X_dtt-X_d/pow(X,(int)2)*X_tt-2*(pow(X,(int)2)*(X_t*X_dt)-pow(X_t,(int)2)*(X*X_d))/pow(X,(int)4)); } long double ResidualHelmholtzSAFTAssociating::dDelta2_dTau(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_t = this->dX_dtau(tau, delta); long double X_d = this->dX_ddelta(tau, delta); long double X_dd = this->d2X_ddelta2(tau, delta); long double X_dt = this->d2X_ddeltadtau(tau, delta); long double X_ddt = this->d3X_ddelta2dtau(tau, delta); return this->m*this->a*((1/X-1.0/2.0)*X_ddt-X_t/pow(X,(int)2)*X_dd-2*(pow(X,(int)2)*(X_d*X_dt)-pow(X_d,(int)2)*(X*X_t))/pow(X,(int)4)); } long double ResidualHelmholtzSAFTAssociating::dDelta3(const long double &tau, const long double &delta) throw() { if (disabled){return 0;} long double X = this->X(delta, this->Deltabar(tau, delta)); long double X_d = this->dX_ddelta(tau, delta); long double X_dd = this->d2X_ddelta2(tau, delta); long double X_ddd = this->d3X_ddelta3(tau, delta); return this->m*this->a*((1/X-1.0/2.0)*X_ddd-X_d/pow(X,(int)2)*X_dd-2*(pow(X,(int)2)*(X_d*X_dd)-pow(X_d,(int)2)*(X*X_d))/pow(X,(int)4)); } void IdealHelmholtzCP0PolyT::to_json(rapidjson::Value &el, rapidjson::Document &doc) { el.AddMember("type","IdealGasCP0Poly", doc.GetAllocator()); rapidjson::Value _c(rapidjson::kArrayType), _t(rapidjson::kArrayType); for (std::size_t i=0; i< N; ++i) { _c.PushBack(static_cast(c[i]), doc.GetAllocator()); _t.PushBack(static_cast(t[i]), doc.GetAllocator()); } el.AddMember("c",_c,doc.GetAllocator()); el.AddMember("t",_t,doc.GetAllocator()); el.AddMember("Tc", static_cast(Tc), doc.GetAllocator()); el.AddMember("T0", static_cast(T0), doc.GetAllocator()); } long double IdealHelmholtzCP0PolyT::base(const long double &tau, const long double &delta) throw() { double sum=0; for (std::size_t i = 0; i < N; ++i){ if (fabs(t[i])<10*DBL_EPSILON) { sum += c[i]-c[i]*tau/tau0+c[i]*log(tau/tau0); } else if (fabs(t[i]+1) < 10*DBL_EPSILON) { sum += c[i]*tau/Tc*log(tau0/tau)+c[i]/Tc*(tau-tau0); } else { sum += -c[i]*pow(Tc,t[i])*pow(tau,-t[i])/(t[i]*(t[i]+1))-c[i]*pow(T0,t[i]+1)*tau/(Tc*(t[i]+1))+c[i]*pow(T0,t[i])/t[i]; } } return sum; } long double IdealHelmholtzCP0PolyT::dTau(const long double &tau, const long double &delta) throw() { double sum=0; for (std::size_t i = 0; i < N; ++i){ if (fabs(t[i])<10*DBL_EPSILON) { sum += c[i]/tau-c[i]/tau0; } else if (fabs(t[i]+1) < 10*DBL_EPSILON) { sum += c[i]/Tc*log(tau0/tau); } else { sum += c[i]*pow(Tc,t[i])*pow(tau,-t[i]-1)/(t[i]+1)-c[i]*pow(Tc,t[i])/(pow(tau0,t[i]+1)*(t[i]+1)); } } return sum; } long double IdealHelmholtzCP0PolyT::dTau2(const long double &tau, const long double &delta) throw() { double sum=0; for (std::size_t i = 0; i < N; ++i){ if (fabs(t[i])<10*DBL_EPSILON) { sum += -c[i]/(tau*tau); } else if (fabs(t[i]+1) < 10*DBL_EPSILON) { sum += -c[i]/(tau*Tc); } else { sum += -c[i]*pow(Tc/tau,t[i])/(tau*tau); } } return sum; } long double IdealHelmholtzCP0PolyT::dTau3(const long double &tau, const long double &delta) throw() { double sum=0; for (std::size_t i = 0; i < N; ++i){ if (fabs(t[i])<10*DBL_EPSILON) { sum += 2*c[i]/(tau*tau*tau); } else if (fabs(t[i]+1) < 10*DBL_EPSILON) { sum += c[i]/(tau*tau*Tc); } else { sum += c[i]*pow(Tc/tau,t[i])*(t[i]+2)/(tau*tau*tau); } } return sum; } void IdealHelmholtzCP0AlyLee::to_json(rapidjson::Value &el, rapidjson::Document &doc){ el.AddMember("type","IdealGasHelmholtzCP0AlyLee",doc.GetAllocator()); rapidjson::Value _n(rapidjson::kArrayType); for (std::size_t i=0; i<=4; ++i) { _n.PushBack(static_cast(c[i]),doc.GetAllocator()); } el.AddMember("c",_n,doc.GetAllocator()); el.AddMember("Tc",static_cast(Tc),doc.GetAllocator()); el.AddMember("T0",static_cast(T0),doc.GetAllocator()); } long double IdealHelmholtzCP0AlyLee::base(const long double &tau, const long double &delta) throw() { if (!enabled){ return 0.0;} return -tau*(anti_deriv_cp0_tau2(tau)-anti_deriv_cp0_tau2(tau0))+(anti_deriv_cp0_tau(tau)-anti_deriv_cp0_tau(tau0)); } long double IdealHelmholtzCP0AlyLee::dTau(const long double &tau, const long double &delta) throw() { if (!enabled){ return 0.0;} return -(anti_deriv_cp0_tau2(tau) - anti_deriv_cp0_tau2(tau0)); } long double IdealHelmholtzCP0AlyLee::anti_deriv_cp0_tau2(const long double &tau) { return -c[0]/tau + 2*c[1]*c[2]/Tc/(exp(-2*c[2]*tau/Tc)-1) - 2*c[3]*c[4]/Tc*(exp(2*c[4]*tau/Tc)+1); } long double IdealHelmholtzCP0AlyLee::anti_deriv_cp0_tau(const long double &tau) { long double lnarg =-1 + exp(-2*c[2]*tau/Tc); long double term1 = c[0]*log(tau); long double term2 = 2*c[1]*c[2]*tau/(-Tc + Tc*exp(-2*c[2]*tau/Tc)) + c[1]*log(-1 + exp(-2*c[2]*tau/Tc)) + 2*c[1]*c[2]*tau/Tc; long double term3 = -c[3]*(Tc*exp(2*c[4]*tau/Tc)*log(exp(2*c[4]*tau/Tc) + 1) + Tc*log(exp(2*c[4]*tau/Tc) + 1) - 2*c[4]*tau*exp(2*c[4]*tau/Tc))/(Tc*(exp(2*c[4]*tau/Tc) + 1)); return term1 + term2 + term3; } long double IdealHelmholtzCP0AlyLee::dTau2(const long double &tau, const long double &delta) throw() { if (!enabled){ return 0.0;} return -c[0]/pow(tau,2) - c[1]*pow(c[2]/Tc/sinh(c[2]*tau/Tc),2) - c[3]*pow(c[4]/Tc/cosh(c[4]*tau/Tc),2); } long double IdealHelmholtzCP0AlyLee::dTau3(const long double &tau, const long double &delta) throw() { if (!enabled){ return 0.0;} return 2*c[0]/pow(tau,3) + 2*c[1]*pow(c[2]/Tc,3)*cosh(c[2]*tau/Tc)/pow(sinh(c[2]*tau/Tc),3) + 2*c[3]*pow(c[4]/Tc,3)*sinh(c[4]*tau/Tc)/pow(cosh(c[4]*tau/Tc),3); } }; /* namespace CoolProp */ /* IdealHelmholtzEnthalpyEntropyOffset EnthalpyEntropyOffset; */ #ifdef ENABLE_CATCH #include #include "catch.hpp" #include "crossplatform_shared_ptr.h" class HelmholtzConsistencyFixture { public: long double numerical, analytic; shared_ptr Lead, LogTau, IGPower, PlanckEinstein, CP0Constant, CP0PolyT, Gaussian, Lemmon2005, Power, SAFT, NonAnalytic, Exponential, GERG2008; HelmholtzConsistencyFixture(){ Lead.reset(new CoolProp::IdealHelmholtzLead(1,3)); LogTau.reset(new CoolProp::IdealHelmholtzLogTau(1.5)); { std::vector n(4,0), t(4,1); n[0] = -0.1; n[2] = 0.1; t[1] = -1; t[2] = -2; t[3] = 2; IGPower.reset(new CoolProp::IdealHelmholtzPower(n,t)); } { std::vector n(4,0), t(4,1), c(4,1), d(4,-1); n[0] = 0.1; n[2] = 0.5; t[0] = -1.5; t[1] = -1; t[2] = -2; t[3] = -2; PlanckEinstein.reset(new CoolProp::IdealHelmholtzPlanckEinsteinGeneralized(n, t, c, d)); } { long double T0 = 273.15, Tc = 345.857, c = 1.0578, t = 0.33; CP0PolyT.reset(new CoolProp::IdealHelmholtzCP0PolyT(std::vector(1,c), std::vector(1,t), Tc, T0)); } CP0Constant.reset(new CoolProp::IdealHelmholtzCP0Constant(4/8.314472,300,250)); { long double beta[] = {1.24, 0.821, 15.45, 2.21, 437, 0.743}, d[] = {1, 1, 2, 2, 3, 3}, epsilon[] = {0.6734, 0.9239, 0.8636, 1.0507, 0.8482, 0.7522}, eta[] = {0.9667, 1.5154, 1.0591, 1.6642, 12.4856, 0.9662}, gamma[] = {1.2827, 0.4317, 1.1217, 1.1871, 1.1243, 0.4203}, n[] = {1.2198, -0.4883, -0.0033293, -0.0035387, -0.51172, -0.16882}, t[] = {1, 2.124, 0.4, 3.5, 0.5, 2.7}; Gaussian.reset(new CoolProp::ResidualHelmholtzGaussian(std::vector(n,n+sizeof(n)/sizeof(n[0])), std::vector(d,d+sizeof(d)/sizeof(d[0])), std::vector(t,t+sizeof(t)/sizeof(t[0])), std::vector(eta,eta+sizeof(eta)/sizeof(eta[0])), std::vector(epsilon,epsilon+sizeof(epsilon)/sizeof(epsilon[0])), std::vector(beta,beta+sizeof(beta)/sizeof(beta[0])), std::vector(gamma,gamma+sizeof(gamma)/sizeof(gamma[0])) )); } { long double d[] = {1, 1, 1, 2, 4, 1, 1, 2, 2, 3, 4, 5, 1, 5, 1, 2, 3, 5}, l[] = {0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 3, 2, 3, 3}, m[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.7, 7, 6}, n[] = {5.28076, -8.67658, 0.7501127, 0.7590023, 0.01451899, 4.777189, -3.330988, 3.775673, -2.290919, 0.8888268, -0.6234864, -0.04127263, -0.08455389, -0.1308752, 0.008344962, -1.532005, -0.05883649, 0.02296658}, t[]= {0.669, 1.05,2.75, 0.956, 1, 2, 2.75, 2.38, 3.37, 3.47, 2.63, 3.45, 0.72, 4.23, 0.2, 4.5, 29, 24}; Lemmon2005.reset(new CoolProp::ResidualHelmholtzLemmon2005(std::vector(n, n+sizeof(n)/sizeof(n[0])), std::vector(d, d+sizeof(d)/sizeof(d[0])), std::vector(t, t+sizeof(t)/sizeof(t[0])), std::vector(l, l+sizeof(l)/sizeof(l[0])), std::vector(m, m+sizeof(m)/sizeof(m[0])) )); } { long double d[] = {1, 1, 1, 3, 7, 1, 2, 5, 1, 1, 4, 2}, l[] = {0, 0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 3}, n[] = {1.0038, -2.7662, 0.42921, 0.081363, 0.00024174, 0.48246, 0.75542, -0.00743, -0.4146, -0.016558, -0.10644, -0.021704}, t[] = {0.25, 1.25, 1.5, 0.25, 0.875, 2.375, 2, 2.125, 3.5, 6.5, 4.75, 12.5}; Power.reset(new CoolProp::ResidualHelmholtzPower(std::vector(n, n+sizeof(n)/sizeof(n[0])), std::vector(d, d+sizeof(d)/sizeof(d[0])), std::vector(t, t+sizeof(t)/sizeof(t[0])), std::vector(l, l+sizeof(l)/sizeof(l[0])) )); } { long double a = 1, epsilonbar = 12.2735737, kappabar = 1.09117041e-05, m = 1.01871348, vbarn = 0.0444215309; SAFT.reset(new CoolProp::ResidualHelmholtzSAFTAssociating(a,m,epsilonbar,vbarn,kappabar)); } { long double n[] = {-0.666422765408, 0.726086323499, 0.0550686686128}, A[] = {0.7, 0.7, 0.7}, B[] = {0.3, 0.3, 1}, C[] = {10, 10, 12.5}, D[] = {275, 275, 275}, a[] = {3.5, 3.5, 3}, b[] = {0.875, 0.925, 0.875}, beta[] = {0.3, 0.3, 0.3}; NonAnalytic.reset(new CoolProp::ResidualHelmholtzNonAnalytic(std::vector(n, n+sizeof(n)/sizeof(n[0])), std::vector(a, a+sizeof(a)/sizeof(a[0])), std::vector(b, b+sizeof(b)/sizeof(b[0])), std::vector(beta, beta+sizeof(beta)/sizeof(beta[0])), std::vector(A, A+sizeof(A)/sizeof(A[0])), std::vector(B, B+sizeof(B)/sizeof(B[0])), std::vector(C, C+sizeof(C)/sizeof(C[0])), std::vector(D, D+sizeof(D)/sizeof(D[0])) )); } { long double d[] = {2, 2, 2, 0, 0, 0}, g[] = {1.65533788, 1.65533788, 1.65533788, 1.65533788, 1.65533788, 1.65533788}, l[] = {2, 2, 2, 2, 2, 2}, n[] = {-3.821884669859, 8.30345065618981, -4.4832307260286, -1.02590136933231, 2.20786016506394, -1.07889905203761}, t[] = {3, 4, 5, 3, 4, 5}; Exponential.reset(new CoolProp::ResidualHelmholtzExponential(std::vector(n, n+sizeof(n)/sizeof(n[0])), std::vector(d, d+sizeof(d)/sizeof(n[0])), std::vector(t, t+sizeof(t)/sizeof(d[0])), std::vector(g, g+sizeof(g)/sizeof(t[0])), std::vector(l, l+sizeof(l)/sizeof(l[0])) )); } { long double d[] = {1, 4, 1, 2, 2, 2, 2, 2, 3}, t[] = {0.0, 1.85, 7.85, 5.4, 0.0, 0.75, 2.8, 4.45, 4.25}, n[] = {-0.0098038985517335, 0.00042487270143005, -0.034800214576142, -0.13333813013896, -0.011993694974627, 0.069243379775168, -0.31022508148249, 0.24495491753226, 0.22369816716981}, eta[] = {0.0, 0.0, 1.0, 1.0, 0.25, 0.0, 0.0, 0.0, 0.0}, epsilon[] = {0.0, 0.0, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5}, beta[] = {0.0, 0.0, 1.0, 1.0, 2.5, 3.0, 3.0, 3.0, 3.0}, gamma[] = {0.0, 0.0, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5}; GERG2008.reset(new CoolProp::ResidualHelmholtzGERG2008Gaussian(std::vector(n, n+sizeof(n)/sizeof(n[0])), std::vector(d, d+sizeof(d)/sizeof(n[0])), std::vector(t, t+sizeof(t)/sizeof(d[0])), std::vector(eta, eta+sizeof(eta)/sizeof(eta[0])), std::vector(epsilon, epsilon+sizeof(epsilon)/sizeof(epsilon[0])), std::vector(beta, beta+sizeof(beta)/sizeof(beta[0])), std::vector(gamma, gamma+sizeof(gamma)/sizeof(gamma[0])) )); } } void call(std::string d, shared_ptr term, long double tau, long double delta, long double ddelta) { if (!d.compare("dTau")){return dTau(term,tau,delta,ddelta);} else if (!d.compare("dTau2")){return dTau2(term,tau,delta,ddelta);} else if (!d.compare("dTau3")){return dTau3(term,tau,delta,ddelta);} else if (!d.compare("dDelta")){ return dDelta(term,tau,delta,ddelta);} else if (!d.compare("dDelta2")){return dDelta2(term,tau,delta,ddelta);} else if (!d.compare("dDelta3")){return dDelta3(term,tau,delta,ddelta);} else if (!d.compare("dDelta_dTau")){ return dDelta_dTau(term,tau,delta,ddelta);} else if (!d.compare("dDelta_dTau2")){ return dDelta_dTau2(term,tau,delta,ddelta);} else if (!d.compare("dDelta2_dTau")){ return dDelta2_dTau(term,tau,delta,ddelta);} else{ throw CoolProp::ValueError("don't understand deriv type"); } } shared_ptr get(std::string t) { if (!t.compare("Lead")){return Lead;} else if (!t.compare("LogTau")){return LogTau;} else if (!t.compare("IGPower")){return IGPower;} else if (!t.compare("PlanckEinstein")){return PlanckEinstein;} else if (!t.compare("CP0Constant")){return CP0Constant;} else if (!t.compare("CP0PolyT")){return CP0PolyT;} else if (!t.compare("Gaussian")){return Gaussian;} else if (!t.compare("Lemmon2005")){return Lemmon2005;} else if (!t.compare("Power")){return Power;} else if (!t.compare("SAFT")){return SAFT;} else if (!t.compare("NonAnalytic")){return NonAnalytic;} else if (!t.compare("Exponential")){return Exponential;} else if (!t.compare("GERG2008")){return GERG2008;} else{ throw CoolProp::ValueError(format("don't understand helmholtz type: %s",t.c_str())); } } void dTau(shared_ptr term, long double tau, long double delta, long double dtau){ long double term_plus = term->base(tau + dtau, delta); long double term_minus = term->base(tau - dtau, delta); numerical = (term_plus - term_minus)/(2*dtau); analytic = term->dTau(tau, delta); }; void dTau2(shared_ptr term, long double tau, long double delta, long double dtau){ long double term_plus = term->dTau(tau + dtau, delta); long double term_minus = term->dTau(tau - dtau, delta); numerical = (term_plus - term_minus)/(2*dtau); analytic = term->dTau2(tau, delta); }; void dTau3(shared_ptr term, long double tau, long double delta, long double dtau){ long double term_plus = term->dTau2(tau + dtau, delta); long double term_minus = term->dTau2(tau - dtau, delta); numerical = (term_plus - term_minus)/(2*dtau); analytic = term->dTau3(tau, delta); }; void dDelta(shared_ptr term, long double tau, long double delta, long double ddelta){ long double term_plus = term->base(tau, delta + ddelta); long double term_minus = term->base(tau, delta - ddelta); numerical = (term_plus - term_minus)/(2*ddelta); analytic = term->dDelta(tau, delta); }; void dDelta2(shared_ptr term, long double tau, long double delta, long double ddelta){ long double term_plus = term->dDelta(tau, delta + ddelta); long double term_minus = term->dDelta(tau, delta - ddelta); numerical = (term_plus - term_minus)/(2*ddelta); analytic = term->dDelta2(tau, delta); }; void dDelta3(shared_ptr term, long double tau, long double delta, long double ddelta){ long double term_plus = term->dDelta2(tau, delta + ddelta); long double term_minus = term->dDelta2(tau, delta - ddelta); numerical = (term_plus - term_minus)/(2*ddelta); analytic = term->dDelta3(tau, delta); }; void dDelta_dTau(shared_ptr term, long double tau, long double delta, long double ddelta){ long double term_plus = term->dTau(tau, delta + ddelta); long double term_minus = term->dTau(tau, delta - ddelta); numerical = (term_plus - term_minus)/(2*ddelta); analytic = term->dDelta_dTau(tau, delta); }; void dDelta_dTau2(shared_ptr term, long double tau, long double delta, long double ddelta){ long double term_plus = term->dTau2(tau, delta + ddelta); long double term_minus = term->dTau2(tau, delta - ddelta); numerical = (term_plus - term_minus)/(2*ddelta); analytic = term->dDelta_dTau2(tau, delta); }; void dDelta2_dTau(shared_ptr term, long double tau, long double delta, long double ddelta){ long double term_plus = term->dDelta_dTau(tau, delta + ddelta); long double term_minus = term->dDelta_dTau(tau, delta - ddelta); numerical = (term_plus - term_minus)/(2*ddelta); analytic = term->dDelta2_dTau(tau, delta); }; double err(double v1, double v2) { if (fabs(v2) > 1e-15){ return fabs((v1-v2)/v2); } else{ return fabs(v1-v2); } } }; std::string terms[] = {"Lead","LogTau","IGPower","PlanckEinstein","CP0Constant","CP0PolyT", "Gaussian","Lemmon2005","Power","SAFT","NonAnalytic","Exponential", "GERG2008"}; std::string derivs[] = {"dTau","dTau2","dTau3","dDelta","dDelta2","dDelta3","dDelta_dTau","dDelta_dTau2","dDelta2_dTau"}; TEST_CASE_METHOD(HelmholtzConsistencyFixture, "Helmholtz energy derivatives", "[helmholtz]") { shared_ptr term; std::size_t n = sizeof(terms)/sizeof(terms[0]); for (std::size_t i = 0; i < n; ++i) { term = get(terms[i]); for (std::size_t j = 0; j < sizeof(derivs)/sizeof(derivs[0]); ++j) { call(derivs[j], term, 1.3, 0.7, 1e-7); CAPTURE(derivs[j]); CAPTURE(numerical); CAPTURE(analytic); CAPTURE(terms[i]); CHECK(err(analytic, numerical) < 1e-6); } } } #endif