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

#include <HighPressureGasTransport.h>

Inheritance diagram for HighPressureGasTransport:

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 (ThermoPhase *thermo=0)
	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 (ThermoPhase *thermo=0, size_t ndim=npos)
	Constructor.

	Transport (const Transport &)=delete

Transport &	operator= (const Transport &)=delete

virtual string	transportModel () const
	Identifies the model represented by this Transport object.

string	transportType () const
	Identifies the Transport object type.

ThermoPhase &	thermo ()
	Phase object.

bool	ready ()
	Returns true if the transport manager is ready for use.

void	setNDim (const int ndim)
	Set the number of dimensions to be expected in flux expressions.

size_t	nDim () const
	Return the number of dimensions in flux expressions.

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 double	getElectricConduct ()
	Compute the mixture electrical conductivity (S m-1) at the current conditions of the phase (Siemens m-1)

virtual void	getElectricCurrent (int ndim, const double grad_T, int ldx, const double grad_X, int ldf, const double grad_V, double current)
	Compute the electric current density in A/m^2.

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	getSpeciesFluxesES (size_t ndim, const double grad_T, size_t ldx, const double grad_X, size_t ldf, const double grad_Phi, double fluxes)
	Get the species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction, temperature and electrostatic potential.

virtual void	getSpeciesVdiff (size_t ndim, const double grad_T, int ldx, const double grad_X, int ldf, double *Vdiff)
	Get the species diffusive velocities wrt to the mass averaged velocity, given the gradients in mole fraction and temperature.

virtual void	getSpeciesVdiffES (size_t ndim, const double grad_T, int ldx, const double grad_X, int ldf, const double grad_Phi, double Vdiff)
	Get the species diffusive velocities wrt to the mass averaged velocity, given the gradients in mole fraction, temperature, and electrostatic potential.

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)

virtual void	setParameters (const int type, const int k, const double *const p)
	Set model parameters for derived classes.

AnyMap	parameters () const
	Return the parameters for a phase definition which are needed to reconstruct an identical object using the newTransport function.

void	setVelocityBasis (VelocityBasis ivb)
	Sets the velocity basis.

VelocityBasis	getVelocityBasis () const
	Gets the velocity basis.

virtual double	bulkViscosity ()
	The bulk viscosity in Pa-s.

virtual double	ionConductivity ()
	The ionic conductivity in 1/ohm/m.

virtual void	getSpeciesIonConductivity (double *const ionCond)
	Returns the pure species ionic conductivity.

virtual void	mobilityRatio (double *mobRat)
	Returns the pointer to the mobility ratios of the species in the phase.

virtual void	getSpeciesMobilityRatio (double **mobRat)
	Returns the pure species limit of the mobility ratios.

virtual double	electricalConductivity ()
	The electrical conductivity (Siemens/m).

virtual void	getMobilities (double *const mobil_e)
	Get the Electrical mobilities (m^2/V/s).

virtual void	getFluidMobilities (double *const mobil_f)
	Get the fluid mobilities (s kmol/kg).

virtual void	setThermo (ThermoPhase &thermo)
	Specifies the ThermoPhase object.

virtual void	setRoot (shared_ptr< Solution > root)
	Set root Solution holding all phase information.

Protected Member Functions
	HighPressureGasTransport (ThermoPhase *thermo=0)
	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
	GasTransport (ThermoPhase *thermo=0)

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.

Protected Member Functions inherited from Transport
void	finalize ()
	Enable the transport object for use.

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
ThermoPhase *	m_thermo
	pointer to the object representing the phase

bool	m_ready = false
	true if finalize has been called

size_t	m_nsp = 0
	Number of species.

size_t	m_nDim
	Number of dimensions used in flux expressions.

int	m_velocityBasis = VB_MASSAVG
	Velocity basis from which diffusion velocities are computed.

std::weak_ptr< Solution >	m_root
	reference to Solution

Constructor & Destructor Documentation

◆ HighPressureGasTransport()

HighPressureGasTransport ( ThermoPhase * thermo = 0 )

protected

default constructor

Parameters

thermo Optional parameter for the pointer to the ThermoPhase object

Definition at line 22 of file HighPressureGasTransport.cpp.

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 50 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 117 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 27 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

ld	offset of rows in the storage
d	output vector of diffusion coefficients. Units of m**2 / s

Reimplemented from GasTransport.

Definition at line 128 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]	ld	The dimension of the inner loop of d (usually equal to m_nsp)
[out]	d	flat 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 185 of file HighPressureGasTransport.cpp.