MultiTransport.h

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/**
 *  @file MultiTransport.h
 *  Interface for class MultiTransport
 */
 
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
 
#ifndef CT_MULTITRAN_H
#define CT_MULTITRAN_H
 
// Cantera includes
#include "GasTransport.h"
 
namespace Cantera
{
//! Class MultiTransport implements multicomponent transport properties for
//! ideal gas mixtures.
/*!
 * The implementation generally follows the procedure outlined in Kee, et al.
 * @cite kee2003.
 *
 * @ingroup tranprops
 */
class MultiTransport : public GasTransport
{
public:
    //! default constructor
    MultiTransport() = default;
 
    string transportModel() const override {
        return (m_mode == CK_Mode) ? "multicomponent-CK" : "multicomponent";
    }
 
    //! Return the thermal diffusion coefficients [kg/m/s]
    /*!
     * Eqn. (12.126) of Kee et al. @cite kee2003 displays how they are calculated. The
     * reference work is from Dixon-Lewis @cite dixon-lewis1968.
     *
     * Eqns. (12.168) of Kee et al. @cite kee2003 shows how they are used in an
     * expression for the species flux.
     *
     * @param dt  Vector of thermal diffusion coefficients.
     */
    void getThermalDiffCoeffs(double* const dt) override;
 
    double thermalConductivity() override;
 
    void getMultiDiffCoeffs(const size_t ld, double* const d) override;
 
    //! Get the species diffusive mass fluxes [kg/m²/s] with respect to the mass
    //! averaged velocity, given the gradients in mole fraction and temperature
    /*!
     * @param ndim  Number of dimensions in the flux expressions
     * @param[in] grad_T  Gradient of the temperature (length `ndim`)
     * @param ldx  Leading dimension of the `grad_X` array (usually equal to the number
     *     of species)
     * @param[in] grad_X  Gradients of the mole fractions; flattened matrix such that
     *     @f$ dX_k/dx_n = \tt{ grad\_X[n*ldx+k]} @f$ is the gradient of species *k*
     *     in dimension *n*. Length is `ldx` * `ndim`.
     * @param ldf  Leading dimension of the `fluxes` array (usually equal to the number
     *     of species)
     * @param[out] fluxes  The diffusive mass fluxes; flattened matrix such that
     *     @f$ j_{kn} = \tt{ fluxes[n*ldf+k]} @f$ is the flux of species *k*
     *     in dimension *n*. Length is `ldf` * `ndim`.
     */
    void getSpeciesFluxes(size_t ndim, const double* const grad_T,
                          size_t ldx, const double* const grad_X,
                          size_t ldf, double* const fluxes) override;
 
    //! Get the molar diffusional fluxes [kmol/m²/s] of the species, given the
    //! thermodynamic state at two nearby points.
    /*!
     * The molar diffusional fluxes are calculated with reference to the mass
     * averaged velocity. This is a one-dimensional vector
     *
     * @param state1 Array of temperature, density, and mass
     *               fractions for state 1.
     * @param state2 Array of temperature, density, and mass
     *               fractions for state 2.
     * @param delta  Distance from state 1 to state 2 [m].
     * @param fluxes Array containing the diffusive molar fluxes of species from
     *     `state1` to `state2`; Length is number of species.
     */
    void getMolarFluxes(const double* const state1, const double* const state2,
                        const double delta, double* const fluxes) override;
 
    //! Get the mass diffusional fluxes [kg/m²/s] of the species, given the
    //! thermodynamic state at two nearby points.
    /*!
     * The specific diffusional fluxes are calculated with reference to the
     * mass averaged velocity. This is a one-dimensional vector
     *
     * @param state1 Array of temperature, density, and mass
     *               fractions for state 1.
     * @param state2 Array of temperature, density, and mass
     *               fractions for state 2.
     * @param delta  Distance from state 1 to state 2 [m].
     * @param fluxes Array containing the diffusive mass fluxes of species from
     *     `state1` to `state2`; length is number of species.
     */
    void getMassFluxes(const double* state1, const double* state2, double delta,
                       double* fluxes) override;
 
    void init(ThermoPhase* thermo, int mode=0) override;
 
    void invalidateCache() override;
 
protected:
    //! Update basic temperature-dependent quantities if the temperature has
    //! changed.
    void update_T() override;
 
    //! Update basic concentration-dependent quantities if the concentrations
    //! have changed.
    void update_C() override;
 
    //! Update the temperature-dependent terms needed to compute the thermal
    //! conductivity and thermal diffusion coefficients.
    void updateThermal_T();
 
    double m_thermal_tlast;
 
    //! Dense matrix for astar
    DenseMatrix m_astar;
 
    //! Dense matrix for bstar
    DenseMatrix m_bstar;
 
    //! Dense matrix for cstar
    DenseMatrix m_cstar;
 
    vector<double> m_cinternal;
 
    vector<double> m_sqrt_eps_k;
    DenseMatrix m_log_eps_k;
    vector<double> m_frot_298;
    vector<double> m_rotrelax;
 
    double m_lambda;
 
    // L matrix quantities
    DenseMatrix m_Lmatrix;
    DenseMatrix m_aa;
    vector<double> m_a;
    vector<double> m_b;
 
    // work space
    vector<double> m_spwork1, m_spwork2, m_spwork3;
 
    //! Mole fraction vector from last L-matrix evaluation
    vector<double> m_molefracs_last;
 
    //! Boolean indicating viscosity is up to date
    bool m_l0000_ok;
    bool m_lmatrix_soln_ok;
 
    //! Evaluate the L0000 matrices
    /*!
     *  Evaluate the upper-left block of the L matrix.
     *  @param x vector of species mole fractions
     */
    void eval_L0000(const double* const x);
 
    //! Evaluate the L0010 matrices
    /*!
     *  @param x vector of species mole fractions
     */
    void eval_L0010(const double* const x);
 
    //! Evaluate the L1000 matrices
    void eval_L1000();
 
    void eval_L0100();
    void eval_L0001();
    void eval_L1010(const double* x);
    void eval_L1001(const double* x);
    void eval_L0110();
    void eval_L0101(const double* x);
    bool hasInternalModes(size_t j);
 
    double pressure_ig();
 
    virtual void solveLMatrixEquation();
    bool m_debug;
};
}
#endif