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[transport] pulled out takahashi correction factors into separate var…
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…iable, and addressed more review comments
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@wandadars
wandadars committed Nov 27, 2024
1 parent b0d2606 commit 1c52efd
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51 changes: 39 additions & 12 deletions include/cantera/transport/HighPressureGasTransport.h
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Original file line number Diff line number Diff line change
Expand Up @@ -305,6 +305,12 @@ class HighPressureGasTransport : public MixTransport
*/
void getMixDiffCoeffsMass(double* const d) override;

/**
* Updates the matrix of species-pair Takahashi correction factors for use in
* computing the binary diffusion coefficients, see takahashiCorrectionFactor()
*/
void updateCorrectionFactors();

friend class TransportFactory;

protected:
Expand Down Expand Up @@ -470,7 +476,8 @@ class HighPressureGasTransport : public MixTransport
/**
* Returns the phi shape factor of Leach and Leland for a pure species.
*
* The shape factor @f$ \phi_i @f$ is defined by Equation 12 in @cite ely-hanley1981 as follows:
* The shape factor @f$ \phi_i @f$ is defined by Equation 12 in
* @cite ely-hanley1981 as follows:
*
* @f[
* \phi_i(T_R^i, V_R^i, \omega_i, Z_c^i) = \frac{Z_c^0}{Z_c^i} [1 + (\omega_i -
Expand All @@ -481,7 +488,8 @@ class HighPressureGasTransport : public MixTransport
* @f$ Z_c^i @f$ is the critical compressibility of species i, @f$ \omega_0 @f$
* is the acentric factor of the reference fluid, and @f$ G(T_R^i, V_R^i) @f$ is a
* function of the reduced temperature and reduced volume of species i. The
* function @f$ G(T_R^i, V_R^i) @f$ is defined by Equation 14 in @cite ely-hanley1981 :
* function @f$ G(T_R^i, V_R^i) @f$ is defined by Equation 14 in
* @cite ely-hanley1981 :
*
* @f[
* G(T_R^i, V_R^i) = a_2(V_+^i + b_2) + c_2(V_+^i + d_2)ln(T_+^i)
Expand Down Expand Up @@ -566,7 +574,8 @@ class HighPressureGasTransport : public MixTransport
* @f]
*
* @f[
* \Delta\lambda_0 = \text{exp}[a_1 + a_2/T_0] (exp[(a_3 + a_4/T_0^{3/4})\rho_0^{0.1}
* \Delta\lambda_0 = \text{exp}[a_1 + a_2/T_0]
* (exp[(a_3 + a_4/T_0^{3/4})\rho_0^{0.1}
* + (\rho_0 / \rho_0,c - 1)\rho_0^{0.5}
* (a_5 + a_6/T_0 + a_7/T_0^2) ] - 1)
* @f]
Expand Down Expand Up @@ -600,7 +609,8 @@ class HighPressureGasTransport : public MixTransport
* and @f$ X_i @f$ is the mole fraction of species i.
*
* @f[
* P_{\text{c,m}} = R T_{\text{c,m}} \frac{\sum_i X_i Z_{\text{c,i}}}{\sum_i X_i V_{\text{c,i}}}
* P_{\text{c,m}} = R T_{\text{c,m}}
* \frac{\sum_i X_i Z_{\text{c,i}}}{\sum_i X_i V_{\text{c,i}}}
*
* \quad \text{(Equation 9-5.19)}
* @f]
Expand Down Expand Up @@ -646,8 +656,8 @@ class HighPressureGasTransport : public MixTransport
* fraction of the heaviest component.
*
* While it isn't returned as a parameter, the species-specific reduced dipole
* moment (@f$ \mu_r @f$) is used to compute the mixture polarity correction factor. It is defined
* as:
* moment (@f$ \mu_r @f$) is used to compute the mixture polarity correction factor.
* It is defined as:
*
* @f[
* \mu_r = 52.46 \frac{\mu^2 P_{\text{c,i}}}{T_{\text{c,i}}}
Expand Down Expand Up @@ -766,6 +776,9 @@ class HighPressureGasTransport : public MixTransport
vector<double> m_Vcrit; //!< Critical volume [m^3/kmol] of each species
vector<double> m_Zcrit; //!< Critical compressibility [unitless] of each species

//! Matrix of Takaishi binary diffusion coefficient corrections. Size is nsp x nsp.
DenseMatrix m_P_corr_ij;

/**
* @name Reference fluid properties
* These are the properties of the reference fluid, which is methane in this case.
Expand Down Expand Up @@ -809,7 +822,8 @@ class HighPressureGasTransport : public MixTransport
* Ch. 10, and diffusion coefficients in Ch. 11).
*
* @note All equations that are cited in this implementation are from the 5th edition
* of the book "The Properties of Gases and Liquids" by Poling, Prausnitz, and O'Connell.
* of the book "The Properties of Gases and Liquids" by Poling, Prausnitz, and
* O'Connell.
*
* @ingroup tranprops
*/
Expand Down Expand Up @@ -921,6 +935,12 @@ class ChungHighPressureGasTransport : public MixTransport
*/
void getMixDiffCoeffsMass(double* const d) override;

/**
* Updates the matrix of species-pair Takahashi correction factors for use in
* computing the binary diffusion coefficients, see takahashiCorrectionFactor()
*/
void updateCorrectionFactors();

friend class TransportFactory;

protected:
Expand Down Expand Up @@ -1175,8 +1195,9 @@ class ChungHighPressureGasTransport : public MixTransport
* @param sigma Lennard-Jones collision diameter [Angstroms]
* @param kappa Polar correction factor [unitless]
*/
double lowPressureViscosity(double T, double T_star, double MW, double acentric_factor,
double mu_r, double sigma, double kappa);
double lowPressureViscosity(double T, double T_star, double MW,
double acentric_factor, double mu_r,
double sigma, double kappa);

/**
* Returns the high-pressure mixture viscosity in micropoise using the Chung
Expand All @@ -1202,7 +1223,8 @@ class ChungHighPressureGasTransport : public MixTransport
* and,
*
* @f[
* \eta^* = \frac{(T^*)^{\frac{1}{2}}}{\Omega_v} {F_c[(G_2)^{-1} + E_6 y]} + \eta^{**}
* \eta^* = \frac{(T^*)^{\frac{1}{2}}}{\Omega_v} {F_c[(G_2)^{-1} + E_6 y]}
* + \eta^{**}
*
* \quad \text{(Equation 9-6.19)}
* @f]
Expand Down Expand Up @@ -1288,7 +1310,8 @@ class ChungHighPressureGasTransport : public MixTransport
* @f]
*
* @f[
* G_2 = \frac{(B_1 / y)[1 - \text{exp}(-B_4 y)] + B_2 G_1 \text{exp}(B_5 y) + B_3 G_1}{B_1 B_4 + B_2 + B_3}
* G_2 = \frac{(B_1 / y)[1 - \text{exp}(-B_4 y)]
* + B_2 G_1 \text{exp}(B_5 y) + B_3 G_1}{B_1 B_4 + B_2 + B_3}
*
* \quad \text{(Equation 10-5.8)}
* @f]
Expand All @@ -1308,7 +1331,8 @@ class ChungHighPressureGasTransport : public MixTransport
* The definition of the @f$ \Psi @f$ function is given by:
*
* @f[
* \Psi = 1 + \alpha {\frac{0.215 + 0.28288\alpha - 1.061\beta + 0.26665Z}{0.6366 + \beta Z + 1.061 \alpha \beta}}
* \Psi = 1 + \alpha {\frac{0.215 + 0.28288\alpha - 1.061\beta + 0.26665Z}{0.6366
* + \beta Z + 1.061 \alpha \beta}}
* @f]
*
* with,
Expand Down Expand Up @@ -1362,6 +1386,9 @@ class ChungHighPressureGasTransport : public MixTransport
vector<double> m_Vcrit; //!< Critical volume [m^3/kmol] of each species
vector<double> m_Zcrit; //!< Critical compressibility of each species

//! Matrix of Takaishi binary diffusion coefficient corrections. Size is nsp x nsp.
DenseMatrix m_P_corr_ij;

/**
* @name Pure fluid properties
* These are the pure fluid properties of each species that are needed to compute
Expand Down
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