Cantera  3.1.0a1
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HighPressureGasTransport Class Reference

Class MultiTransport implements transport properties for high pressure gas mixtures. More...

#include <HighPressureGasTransport.h>

Inheritance diagram for HighPressureGasTransport:
[legend]

Detailed Description

Class MultiTransport implements transport properties for high pressure gas mixtures.

Attention
This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

The implementation employs a method of corresponding states, using the Takahashi [42] approach for binary diffusion coefficients (using multicomponent averaging rules for the mixture properties), and the Lucas method for the viscosity of a high-pressure gas mixture. All methods are described in Poling et al. [33] (viscosity in Ch. 9, thermal conductivity in Ch. 10, and diffusion coefficients in Ch. 11).

Definition at line 40 of file HighPressureGasTransport.h.

Public Member Functions

string transportModel () const override
 Identifies the model represented by this Transport object.
 
void getThermalDiffCoeffs (double *const dt) override
 Return the thermal diffusion coefficients (kg/m/s)
 
double thermalConductivity () override
 Returns the mixture thermal conductivity in W/m/K.
 
void getBinaryDiffCoeffs (const size_t ld, double *const d) override
 Returns the matrix of binary diffusion coefficients.
 
void getMultiDiffCoeffs (const size_t ld, double *const d) override
 Return the Multicomponent diffusion coefficients. Units: [m^2/s].
 
double viscosity () override
 Viscosity of the mixture (kg /m /s)
 
- Public Member Functions inherited from MultiTransport
 MultiTransport ()=default
 default constructor
 
string transportModel () const override
 Identifies the model represented by this Transport object.
 
void getThermalDiffCoeffs (double *const dt) override
 Return the thermal diffusion coefficients (kg/m/s)
 
double thermalConductivity () override
 Returns the mixture thermal conductivity in W/m/K.
 
void getMultiDiffCoeffs (const size_t ld, double *const d) override
 Return the Multicomponent diffusion coefficients. Units: [m^2/s].
 
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 species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction and temperature.
 
void getMolarFluxes (const double *const state1, const double *const state2, const double delta, double *const fluxes) override
 Get the molar diffusional fluxes [kmol/m^2/s] of the species, given the thermodynamic state at two nearby points.
 
void getMassFluxes (const double *state1, const double *state2, double delta, double *fluxes) override
 Get the mass diffusional fluxes [kg/m^2/s] of the species, given the thermodynamic state at two nearby points.
 
void init (ThermoPhase *thermo, int mode=0, int log_level=0) override
 Initialize a transport manager.
 
- Public Member Functions inherited from GasTransport
double viscosity () override
 Viscosity of the mixture (kg /m /s)
 
void getSpeciesViscosities (double *const visc) override
 Get the pure-species viscosities.
 
void getBinaryDiffCoeffs (const size_t ld, double *const d) override
 Returns the matrix of binary diffusion coefficients.
 
void getMixDiffCoeffs (double *const d) override
 Returns the Mixture-averaged diffusion coefficients [m^2/s].
 
void getMixDiffCoeffsMole (double *const d) override
 Returns the mixture-averaged diffusion coefficients [m^2/s].
 
void getMixDiffCoeffsMass (double *const d) override
 Returns the mixture-averaged diffusion coefficients [m^2/s].
 
void getViscosityPolynomial (size_t i, double *coeffs) const override
 Return the polynomial fits to the viscosity of species i.
 
void getConductivityPolynomial (size_t i, double *coeffs) const override
 Return the temperature fits of the heat conductivity of species i.
 
void getBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) const override
 Return the polynomial fits to the binary diffusivity of species pair (i, j)
 
void getCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs) const override
 Return the polynomial fits to the collision integral of species pair (i, j)
 
void setViscosityPolynomial (size_t i, double *coeffs) override
 Modify the polynomial fits to the viscosity of species i.
 
void setConductivityPolynomial (size_t i, double *coeffs) override
 Modify the temperature fits of the heat conductivity of species i.
 
void setBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) override
 Modify the polynomial fits to the binary diffusivity of species pair (i, j)
 
void setCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs, bool actualT) override
 Modify the polynomial fits to the collision integral of species pair (i, j)
 
void init (ThermoPhase *thermo, int mode=0, int log_level=0) override
 Initialize a transport manager.
 
bool CKMode () const override
 Boolean indicating the form of the transport properties polynomial fits.
 
- Public Member Functions inherited from Transport
 Transport ()=default
 Constructor.
 
 Transport (const Transport &)=delete
 
Transportoperator= (const Transport &)=delete
 
virtual string transportModel () const
 Identifies the model represented by this Transport object.
 
ThermoPhasethermo ()
 Phase object.
 
void checkSpeciesIndex (size_t k) const
 Check that the specified species index is in range.
 
void checkSpeciesArraySize (size_t kk) const
 Check that an array size is at least nSpecies().
 
virtual void getSpeciesFluxes (size_t ndim, const double *const grad_T, size_t ldx, const double *const grad_X, size_t ldf, double *const fluxes)
 Get the species diffusive mass fluxes wrt to the specified solution averaged velocity, given the gradients in mole fraction and temperature.
 
virtual void getMolarFluxes (const double *const state1, const double *const state2, const double delta, double *const cfluxes)
 Get the molar fluxes [kmol/m^2/s], given the thermodynamic state at two nearby points.
 
virtual void getMassFluxes (const double *state1, const double *state2, double delta, double *mfluxes)
 Get the mass fluxes [kg/m^2/s], given the thermodynamic state at two nearby points.
 
virtual void getThermalDiffCoeffs (double *const dt)
 Return a vector of Thermal diffusion coefficients [kg/m/sec].
 
virtual void getBinaryDiffCoeffs (const size_t ld, double *const d)
 Returns the matrix of binary diffusion coefficients [m^2/s].
 
virtual void getMultiDiffCoeffs (const size_t ld, double *const d)
 Return the Multicomponent diffusion coefficients. Units: [m^2/s].
 
virtual void getMixDiffCoeffs (double *const d)
 Returns a vector of mixture averaged diffusion coefficients.
 
virtual void getMixDiffCoeffsMole (double *const d)
 Returns a vector of mixture averaged diffusion coefficients.
 
virtual void getMixDiffCoeffsMass (double *const d)
 Returns a vector of mixture averaged diffusion coefficients.
 
virtual void getViscosityPolynomial (size_t i, double *coeffs) const
 Return the polynomial fits to the viscosity of species i.
 
virtual void getConductivityPolynomial (size_t i, double *coeffs) const
 Return the temperature fits of the heat conductivity of species i.
 
virtual void getBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) const
 Return the polynomial fits to the binary diffusivity of species pair (i, j)
 
virtual void getCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs) const
 Return the polynomial fits to the collision integral of species pair (i, j)
 
virtual void setViscosityPolynomial (size_t i, double *coeffs)
 Modify the polynomial fits to the viscosity of species i.
 
virtual void setConductivityPolynomial (size_t i, double *coeffs)
 Modify the temperature fits of the heat conductivity of species i.
 
virtual void setBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs)
 Modify the polynomial fits to the binary diffusivity of species pair (i, j)
 
virtual void setCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs, bool flag)
 Modify the polynomial fits to the collision integral of species pair (i, j)
 
AnyMap parameters () const
 Return the parameters for a phase definition which are needed to reconstruct an identical object using the newTransport function.
 
virtual double bulkViscosity ()
 The bulk viscosity in Pa-s.
 
virtual double electricalConductivity ()
 The electrical conductivity (Siemens/m).
 
virtual void getMobilities (double *const mobil_e)
 Get the Electrical mobilities (m^2/V/s).
 

Protected Member Functions

 HighPressureGasTransport ()=default
 default constructor
 
double Tcrit_i (size_t i)
 
double Pcrit_i (size_t i)
 
double Vcrit_i (size_t i)
 
double Zcrit_i (size_t i)
 
vector< double > store (size_t i, size_t nsp)
 
double FQ_i (double Q, double Tr, double MW)
 
double setPcorr (double Pr, double Tr)
 
- Protected Member Functions inherited from MultiTransport
void update_T () override
 Update basic temperature-dependent quantities if the temperature has changed.
 
void update_C () override
 Update basic concentration-dependent quantities if the concentrations have changed.
 
void updateThermal_T ()
 Update the temperature-dependent terms needed to compute the thermal conductivity and thermal diffusion coefficients.
 
void eval_L0000 (const double *const x)
 Evaluate the L0000 matrices.
 
void eval_L0010 (const double *const x)
 Evaluate the L0010 matrices.
 
void eval_L1000 ()
 Evaluate the L1000 matrices.
 
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 ()
 
- Protected Member Functions inherited from GasTransport
virtual void update_T ()
 
virtual void update_C ()=0
 
virtual void updateViscosity_T ()
 Update the temperature-dependent viscosity terms.
 
virtual void updateSpeciesViscosities ()
 Update the pure-species viscosities.
 
virtual void updateDiff_T ()
 Update the binary diffusion coefficients.
 
virtual void setupCollisionParameters ()
 Setup parameters for a new kinetic-theory-based transport manager for low-density gases.
 
void setupCollisionIntegral ()
 Setup range for polynomial fits to collision integrals of Monchick & Mason [27].
 
void getTransportData ()
 Read the transport database.
 
void makePolarCorrections (size_t i, size_t j, double &f_eps, double &f_sigma)
 Corrections for polar-nonpolar binary diffusion coefficients.
 
void fitCollisionIntegrals (MMCollisionInt &integrals)
 Generate polynomial fits to collision integrals.
 
virtual void fitProperties (MMCollisionInt &integrals)
 Generate polynomial fits to the viscosity \( \eta \) and conductivity \( \lambda \).
 
virtual void fitDiffCoeffs (MMCollisionInt &integrals)
 Generate polynomial fits to the binary diffusion coefficients.
 
void getBinDiffCorrection (double t, MMCollisionInt &integrals, size_t k, size_t j, double xk, double xj, double &fkj, double &fjk)
 Second-order correction to the binary diffusion coefficients.
 

Friends

class TransportFactory
 

Additional Inherited Members

- Protected Attributes inherited from MultiTransport
double m_thermal_tlast
 
DenseMatrix m_astar
 Dense matrix for astar.
 
DenseMatrix m_bstar
 Dense matrix for bstar.
 
DenseMatrix m_cstar
 Dense matrix for 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
 
DenseMatrix m_Lmatrix
 
DenseMatrix m_aa
 
vector< double > m_a
 
vector< double > m_b
 
vector< double > m_spwork1
 
vector< double > m_spwork2
 
vector< double > m_spwork3
 
vector< double > m_molefracs_last
 Mole fraction vector from last L-matrix evaluation.
 
bool m_l0000_ok
 Boolean indicating viscosity is up to date.
 
bool m_lmatrix_soln_ok
 
bool m_debug
 
- Protected Attributes inherited from GasTransport
vector< double > m_molefracs
 Vector of species mole fractions.
 
double m_viscmix = 0.0
 Internal storage for the viscosity of the mixture (kg /m /s)
 
bool m_visc_ok = false
 Update boolean for mixture rule for the mixture viscosity.
 
bool m_viscwt_ok = false
 Update boolean for the weighting factors for the mixture viscosity.
 
bool m_spvisc_ok = false
 Update boolean for the species viscosities.
 
bool m_bindiff_ok = false
 Update boolean for the binary diffusivities at unit pressure.
 
int m_mode = 0
 Type of the polynomial fits to temperature.
 
DenseMatrix m_phi
 m_phi is a Viscosity Weighting Function. size = m_nsp * n_nsp
 
vector< double > m_spwork
 work space length = m_kk
 
vector< double > m_visc
 vector of species viscosities (kg /m /s).
 
vector< vector< double > > m_visccoeffs
 Polynomial fits to the viscosity of each species.
 
vector< double > m_mw
 Local copy of the species molecular weights.
 
DenseMatrix m_wratjk
 Holds square roots of molecular weight ratios.
 
DenseMatrix m_wratkj1
 Holds square roots of molecular weight ratios.
 
vector< double > m_sqvisc
 vector of square root of species viscosities sqrt(kg /m /s).
 
vector< double > m_polytempvec
 Powers of the ln temperature, up to fourth order.
 
double m_temp = -1.0
 Current value of the temperature at which the properties in this object are calculated (Kelvin).
 
double m_kbt = 0.0
 Current value of Boltzmann constant times the temperature (Joules)
 
double m_sqrt_t = 0.0
 current value of temperature to 1/2 power
 
double m_logt = 0.0
 Current value of the log of the temperature.
 
double m_t14 = 0.0
 Current value of temperature to 1/4 power.
 
vector< vector< double > > m_diffcoeffs
 Polynomial fits to the binary diffusivity of each species.
 
DenseMatrix m_bdiff
 Matrix of binary diffusion coefficients at the reference pressure and the current temperature Size is nsp x nsp.
 
vector< vector< double > > m_condcoeffs
 temperature fits of the heat conduction
 
vector< vector< int > > m_poly
 Indices for the (i,j) interaction in collision integral fits.
 
vector< vector< double > > m_omega22_poly
 Fit for omega22 collision integral.
 
vector< vector< int > > m_star_poly_uses_actualT
 Flag to indicate for which (i,j) interaction pairs the actual temperature is used instead of the reduced temperature.
 
vector< vector< double > > m_astar_poly
 Fit for astar collision integral.
 
vector< vector< double > > m_bstar_poly
 Fit for bstar collision integral.
 
vector< vector< double > > m_cstar_poly
 Fit for cstar collision integral.
 
vector< double > m_zrot
 Rotational relaxation number for each species.
 
vector< double > m_crot
 Dimensionless rotational heat capacity of each species.
 
vector< bool > m_polar
 Vector of booleans indicating whether a species is a polar molecule.
 
vector< double > m_alpha
 Polarizability of each species in the phase.
 
vector< double > m_eps
 Lennard-Jones well-depth of the species in the current phase.
 
vector< double > m_sigma
 Lennard-Jones diameter of the species in the current phase.
 
DenseMatrix m_reducedMass
 This is the reduced mass of the interaction between species i and j.
 
DenseMatrix m_diam
 hard-sphere diameter for (i,j) collision
 
DenseMatrix m_epsilon
 The effective well depth for (i,j) collisions.
 
DenseMatrix m_dipole
 The effective dipole moment for (i,j) collisions.
 
DenseMatrix m_delta
 Reduced dipole moment of the interaction between two species.
 
vector< double > m_w_ac
 Pitzer acentric factor.
 
vector< double > m_disp
 Dispersion coefficient.
 
vector< double > m_quad_polar
 Quadrupole polarizability.
 
int m_log_level = 0
 Level of verbose printing during initialization.
 
- Protected Attributes inherited from Transport
ThermoPhasem_thermo
 pointer to the object representing the phase
 
size_t m_nsp = 0
 Number of species.
 

Constructor & Destructor Documentation

◆ HighPressureGasTransport()

HighPressureGasTransport ( )
protecteddefault

default constructor

Member Function Documentation

◆ transportModel()

string transportModel ( ) const
inlineoverridevirtual

Identifies the model represented by this Transport object.

Each derived class should override this method to return a meaningful identifier.

Since
New in Cantera 3.0. The name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from Transport.

Definition at line 47 of file HighPressureGasTransport.h.

◆ getThermalDiffCoeffs()

void getThermalDiffCoeffs ( double *const  dt)
overridevirtual

Return the thermal diffusion coefficients (kg/m/s)

Currently not implemented for this model

Reimplemented from Transport.

Definition at line 112 of file HighPressureGasTransport.cpp.

◆ thermalConductivity()

double thermalConductivity ( )
overridevirtual

Returns the mixture thermal conductivity in W/m/K.

Units are in W / m K or equivalently kg m / s3 K

Returns
thermal conductivity in W/m/K.

Reimplemented from Transport.

Definition at line 22 of file HighPressureGasTransport.cpp.

◆ getBinaryDiffCoeffs()

void getBinaryDiffCoeffs ( const size_t  ld,
double *const  d 
)
overridevirtual

Returns the matrix of binary diffusion coefficients.

 d[ld*j +  i] = rp*m_bdiff(i,j)*(DP)_R;
Parameters
ldoffset of rows in the storage
doutput vector of diffusion coefficients. Units of m**2 / s

Reimplemented from GasTransport.

Definition at line 123 of file HighPressureGasTransport.cpp.

◆ getMultiDiffCoeffs()

void getMultiDiffCoeffs ( const size_t  ld,
double *const  d 
)
overridevirtual

Return the Multicomponent diffusion coefficients. Units: [m^2/s].

If the transport manager implements a multicomponent diffusion model, then this method returns the array of multicomponent diffusion coefficients. Otherwise it throws an exception.

Parameters
[in]ldThe dimension of the inner loop of d (usually equal to m_nsp)
[out]dflat vector of diffusion coefficients, fortran ordering. d[ld*j+i] is the D_ij diffusion coefficient (the diffusion coefficient for species i due to concentration gradients in species j). Units: m^2/s

Reimplemented from Transport.

Definition at line 180 of file HighPressureGasTransport.cpp.

◆ viscosity()

double viscosity ( )
overridevirtual

Viscosity of the mixture (kg /m /s)

The viscosity is computed using the Wilke mixture rule (kg /m /s)

\[ \mu = \sum_k \frac{\mu_k X_k}{\sum_j \Phi_{k,j} X_j}. \]

Here \( \mu_k \) is the viscosity of pure species k, and

\[ \Phi_{k,j} = \frac{\left[1 + \sqrt{\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_k}}\right)}\right]^2} {\sqrt{8}\sqrt{1 + M_k/M_j}} \]

Returns
the viscosity of the mixture (units = Pa s = kg /m /s)
See also
updateViscosity_T()

Reimplemented from GasTransport.

Definition at line 264 of file HighPressureGasTransport.cpp.

◆ Tcrit_i()

double Tcrit_i ( size_t  i)
protected

Definition at line 382 of file HighPressureGasTransport.cpp.

◆ Pcrit_i()

double Pcrit_i ( size_t  i)
protected

Definition at line 393 of file HighPressureGasTransport.cpp.

◆ Vcrit_i()

double Vcrit_i ( size_t  i)
protected

Definition at line 404 of file HighPressureGasTransport.cpp.

◆ Zcrit_i()

double Zcrit_i ( size_t  i)
protected

Definition at line 415 of file HighPressureGasTransport.cpp.

◆ store()

vector< double > store ( size_t  i,
size_t  nsp 
)
protected

Definition at line 426 of file HighPressureGasTransport.cpp.

◆ FQ_i()

double FQ_i ( double  Q,
double  Tr,
double  MW 
)
protected

Definition at line 438 of file HighPressureGasTransport.cpp.

◆ setPcorr()

double setPcorr ( double  Pr,
double  Tr 
)
protected

Definition at line 446 of file HighPressureGasTransport.cpp.

Friends And Related Symbol Documentation

◆ TransportFactory

friend class TransportFactory
friend

Definition at line 73 of file HighPressureGasTransport.h.


The documentation for this class was generated from the following files: