/** * @file FalloffFactory.cpp */ // Copyright 2001 California Institute of Technology #include "cantera/kinetics/FalloffFactory.h" #include "cantera/base/ctexceptions.h" #include "cantera/base/stringUtils.h" #include "cantera/base/global.h" namespace Cantera { FalloffFactory* FalloffFactory::s_factory = 0; mutex_t FalloffFactory::falloff_mutex; //! The 3-parameter Troe falloff parameterization. /*! * The falloff function defines the value of \f$ F \f$ in the following * rate expression * * \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f] * where * \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f] * * This parameterization is defined by * \f[ F = F_{cent}^{1/(1 + f_1^2)} \f] * where * \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) \f] * * \f[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14 * (\log_{10} P_r + C)\right) \f] * * \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f] * * \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f] * * - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero. * - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero. * * @ingroup falloffGroup */ class Troe3 : public Falloff { public: //! Default constructor. Troe3() : m_a(0.0), m_rt3(0.0), m_rt1(0.0) {} /** * Initialize. * @param c Coefficient vector of length 3, * with entries \f$ (A, T_3, T_1) \f$ */ virtual void init(const vector_fp& c) { m_a = c[0]; if (c[1] == 0.0) { m_rt3 = 1000.; } else { m_rt3 = 1.0/c[1]; } if (c[2] == 0.0) { m_rt1 = 1000.; } else { m_rt1 = 1.0/c[2]; } } //! Update the temperature parameters in the representation /*! * The workspace has a length of one * * @param T Temperature (Kelvin) * @param work Vector of working space representing * the temperature dependent part of the * parameterization. */ virtual void updateTemp(doublereal T, doublereal* work) const { doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3) + m_a * exp(- T * m_rt1); *work = log10(std::max(Fcent, SmallNumber)); } virtual doublereal F(doublereal pr, const doublereal* work) const { doublereal lpr,f1,lgf, cc, nn; lpr = log10(std::max(pr,SmallNumber)); cc = -0.4 - 0.67 * (*work); nn = 0.75 - 1.27 * (*work); f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc)); lgf = (*work) / (1.0 + f1 * f1); return pow(10.0, lgf); } virtual size_t workSize() { return 1; } protected: //! parameter a in the 4-parameter Troe falloff function. This is //! unitless. doublereal m_a; //! parameter 1/T_3 in the 4-parameter Troe falloff function. This has //! units of Kelvin-1 doublereal m_rt3; //! parameter 1/T_1 in the 4-parameter Troe falloff function. This has //! units of Kelvin-1. doublereal m_rt1; }; //! The 4-parameter Troe falloff parameterization. /*! * The falloff function defines the value of \f$ F \f$ in the following * rate expression * * \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f] * where * \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f] * * This parameterization is defined by * * \f[ F = F_{cent}^{1/(1 + f_1^2)} \f] * where * \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \f] * * \f[ f_1 = (\log_{10} P_r + C) / * \left(N - 0.14 (\log_{10} P_r + C)\right) \f] * * \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f] * * \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f] * * - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero. * - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero. * * @ingroup falloffGroup */ class Troe4 : public Falloff { public: //! Constructor Troe4() : m_a(0.0), m_rt3(0.0), m_rt1(0.0), m_t2(0.0) {} //! Initialization of the object /*! * @param c Vector of four doubles: The doubles are the parameters, * a,, T_3, T_1, and T_2 of the Troe parameterization */ virtual void init(const vector_fp& c) { m_a = c[0]; if (c[1] == 0.0) { m_rt3 = 1000.; } else { m_rt3 = 1.0/c[1]; } if (c[2] == 0.0) { m_rt1 = 1000.; } else { m_rt1 = 1.0/c[2]; } m_t2 = c[3]; } //! Update the temperature parameters in the representation /*! * The workspace has a length of one * * @param T Temperature (Kelvin) * @param work Vector of working space representing * the temperature dependent part of the * parameterization. */ virtual void updateTemp(doublereal T, doublereal* work) const { doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3) + m_a * exp(- T * m_rt1) + exp(- m_t2 / T); *work = log10(std::max(Fcent, SmallNumber)); } virtual doublereal F(doublereal pr, const doublereal* work) const { doublereal lpr,f1,lgf, cc, nn; lpr = log10(std::max(pr,SmallNumber)); cc = -0.4 - 0.67 * (*work); nn = 0.75 - 1.27 * (*work); f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc)); lgf = (*work) / (1.0 + f1 * f1); return pow(10.0, lgf); } virtual size_t workSize() { return 1; } protected: //! parameter a in the 4-parameter Troe falloff function. This is //! unitless. doublereal m_a; //! parameter 1/T_3 in the 4-parameter Troe falloff function. This has //! units of Kelvin-1. doublereal m_rt3; //! parameter 1/T_1 in the 4-parameter Troe falloff function. This has //! units of Kelvin-1. doublereal m_rt1; //! parameter T_2 in the 4-parameter Troe falloff function. This has //! units of Kelvin. doublereal m_t2; }; //! The 3-parameter SRI falloff function for F /*! * The falloff function defines the value of \f$ F \f$ in the following * rate expression * * \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f] * where * \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f] * * \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n \f] * where * \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f] * * \f$ c \f$ s required to greater than or equal to zero. If it is zero, * then the corresponding term is set to zero. * * @ingroup falloffGroup */ class SRI3 : public Falloff { public: //! Constructor SRI3() : m_a(-1.0), m_b(-1.0), m_c(-1.0) {} //! Initialization of the object /*! * @param c Vector of three doubles: The doubles are the parameters, * a, b, and c of the SRI parameterization */ virtual void init(const vector_fp& c) { if (c[2] < 0.0) { throw CanteraError("SRI3::init()", "m_c parameter is less than zero: " + fp2str(c[2])); } m_a = c[0]; m_b = c[1]; m_c = c[2]; } //! Update the temperature parameters in the representation /*! * The workspace has a length of one * * @param T Temperature (Kelvin) * @param work Vector of working space representing * the temperature dependent part of the * parameterization. */ virtual void updateTemp(doublereal T, doublereal* work) const { *work = m_a * exp(- m_b / T); if (m_c != 0.0) { *work += exp(- T/m_c); } } virtual doublereal F(doublereal pr, const doublereal* work) const { doublereal lpr = log10(std::max(pr,SmallNumber)); doublereal xx = 1.0/(1.0 + lpr*lpr); return pow(*work , xx); } virtual size_t workSize() { return 1; } protected: //! parameter a in the 3-parameter SRI falloff function. This is //! unitless. doublereal m_a; //! parameter b in the 3-parameter SRI falloff function. This has units //! of Kelvin. doublereal m_b; //! parameter c in the 3-parameter SRI falloff function. This has units //! of Kelvin. doublereal m_c; }; //! The 5-parameter SRI falloff function. /*! * The falloff function defines the value of \f$ F \f$ in the following * rate expression * * \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f] * where * \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f] * * \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n * \; d \; exp(\frac{-e}{T}) \f] * where * \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f] * * \f$ c \f$ s required to greater than or equal to zero. If it is zero, then * the corresponding term is set to zero. * * m_c is required to greater than or equal to zero. If it is zero, then the * corresponding term is set to zero. * * m_d is required to be greater than zero. * * @ingroup falloffGroup */ class SRI5 : public Falloff { public: //! Constructor SRI5() : m_a(-1.0), m_b(-1.0), m_c(-1.0), m_d(-1.0), m_e(-1.0) {} //! Initialization of the object /*! * @param c Vector of five doubles: The doubles are the parameters, * a, b, c, d, and e of the SRI parameterization */ virtual void init(const vector_fp& c) { if (c[2] < 0.0) { throw CanteraError("SRI5::init()", "m_c parameter is less than zero: " + fp2str(c[2])); } if (c[3] < 0.0) { throw CanteraError("SRI5::init()", "m_d parameter is less than zero: " + fp2str(c[3])); } m_a = c[0]; m_b = c[1]; m_c = c[2]; m_d = c[3]; m_e = c[4]; } //! Update the temperature parameters in the representation /*! * The workspace has a length of two * * @param T Temperature (Kelvin) * @param work Vector of working space representing * the temperature dependent part of the * parameterization. */ virtual void updateTemp(doublereal T, doublereal* work) const { *work = m_a * exp(- m_b / T); if (m_c != 0.0) { *work += exp(- T/m_c); } work[1] = m_d * pow(T,m_e); } virtual doublereal F(doublereal pr, const doublereal* work) const { doublereal lpr = log10(std::max(pr,SmallNumber)); doublereal xx = 1.0/(1.0 + lpr*lpr); return pow(*work, xx) * work[1]; } virtual size_t workSize() { return 2; } protected: //! parameter a in the 5-parameter SRI falloff function. This is unitless. doublereal m_a; //! parameter b in the 5-parameter SRI falloff function. This has units of //! Kelvin. doublereal m_b; //! parameter c in the 5-parameter SRI falloff function. This has units of //! Kelvin. doublereal m_c; //! parameter d in the 5-parameter SRI falloff function. This is unitless. doublereal m_d; //! parameter d in the 5-parameter SRI falloff function. This is unitless. doublereal m_e; }; Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c) { Falloff* f; switch (type) { case SIMPLE_FALLOFF: f = new Falloff(); break; case TROE3_FALLOFF: f = new Troe3(); break; case TROE4_FALLOFF: f = new Troe4(); break; case SRI3_FALLOFF: f = new SRI3(); break; case SRI5_FALLOFF: f = new SRI5(); break; default: return 0; } f->init(c); return f; } }