Class MultiTransport implements multicomponent transport properties for ideal gas mixtures. More...

#include <MultiTransport.h>

Inheritance diagram for MultiTransport:

Detailed Description

Class MultiTransport implements multicomponent transport properties for ideal gas mixtures.

The implementation generally follows the procedure outlined in Kee, et al. [15].

Definition at line 25 of file MultiTransport.h.

Public Member Functions
	MultiTransport ()=default
	default constructor More...

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

void	getThermalDiffCoeffs (double *const dt) override
	Return the thermal diffusion coefficients (kg/m/s) More...

double	thermalConductivity () override
	Returns the mixture thermal conductivity in W/m/K. More...

void	getMultiDiffCoeffs (const size_t ld, double *const d) override
	Return the Multicomponent diffusion coefficients. Units: [m^2/s]. More...

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. More...

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. More...

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. More...

void	init (ThermoPhase *thermo, int mode=0, int log_level=0) override
	Initialize a transport manager. More...

Public Member Functions inherited from GasTransport
double	viscosity () override
	Viscosity of the mixture (kg /m /s) More...

void	getSpeciesViscosities (double *const visc) override
	Get the pure-species viscosities. More...

void	getBinaryDiffCoeffs (const size_t ld, double *const d) override
	Returns the matrix of binary diffusion coefficients. More...

void	getMixDiffCoeffs (double *const d) override
	Returns the Mixture-averaged diffusion coefficients [m^2/s]. More...

void	getMixDiffCoeffsMole (double *const d) override
	Returns the mixture-averaged diffusion coefficients [m^2/s]. More...

void	getMixDiffCoeffsMass (double *const d) override
	Returns the mixture-averaged diffusion coefficients [m^2/s]. More...

void	getViscosityPolynomial (size_t i, double *coeffs) const override
	Return the polynomial fits to the viscosity of species i. More...

void	getConductivityPolynomial (size_t i, double *coeffs) const override
	Return the temperature fits of the heat conductivity of species i. More...

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) More...

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) More...

void	setViscosityPolynomial (size_t i, double *coeffs) override
	Modify the polynomial fits to the viscosity of species i. More...

void	setConductivityPolynomial (size_t i, double *coeffs) override
	Modify the temperature fits of the heat conductivity of species i. More...

void	setBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) override
	Modify the polynomial fits to the binary diffusivity of species pair (i, j) More...

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) More...

bool	CKMode () const override
	Boolean indicating the form of the transport properties polynomial fits. More...

Public Member Functions inherited from Transport
	Transport ()=default
	Constructor. More...

	Transport (const Transport &)=delete

Transport &	operator= (const Transport &)=delete

ThermoPhase &	thermo ()
	Phase object. More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies(). More...

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

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

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

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

Protected Member Functions
void	update_T () override
	Update basic temperature-dependent quantities if the temperature has changed. More...

void	update_C () override
	Update basic concentration-dependent quantities if the concentrations have changed. More...

void	updateThermal_T ()
	Update the temperature-dependent terms needed to compute the thermal conductivity and thermal diffusion coefficients. More...

void	eval_L0000 (const double *const x)
	Evaluate the L0000 matrices. More...

void	eval_L0010 (const double *const x)
	Evaluate the L0010 matrices. More...

void	eval_L1000 ()
	Evaluate the L1000 matrices. More...

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	updateViscosity_T ()
	Update the temperature-dependent viscosity terms. More...

virtual void	updateSpeciesViscosities ()
	Update the pure-species viscosities. More...

virtual void	updateDiff_T ()
	Update the binary diffusion coefficients. More...

virtual void	setupCollisionParameters ()
	Setup parameters for a new kinetic-theory-based transport manager for low-density gases. More...

void	setupCollisionIntegral ()
	Setup range for polynomial fits to collision integrals of Monchick & Mason [27]. More...

void	getTransportData ()
	Read the transport database. More...

void	makePolarCorrections (size_t i, size_t j, double &f_eps, double &f_sigma)
	Corrections for polar-nonpolar binary diffusion coefficients. More...

void	fitCollisionIntegrals (MMCollisionInt &integrals)
	Generate polynomial fits to collision integrals. More...

virtual void	fitProperties (MMCollisionInt &integrals)
	Generate polynomial fits to the viscosity \( \eta \) and conductivity \( \lambda \). More...

virtual void	fitDiffCoeffs (MMCollisionInt &integrals)
	Generate polynomial fits to the binary diffusion coefficients. More...

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. More...

Protected Attributes
double	m_thermal_tlast

DenseMatrix	m_astar
	Dense matrix for astar. More...

DenseMatrix	m_bstar
	Dense matrix for bstar. More...

DenseMatrix	m_cstar
	Dense matrix for cstar. More...

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. More...

bool	m_l0000_ok
	Boolean indicating viscosity is up to date. More...

bool	m_lmatrix_soln_ok

bool	m_debug

Protected Attributes inherited from GasTransport
vector< double >	m_molefracs
	Vector of species mole fractions. More...

double	m_viscmix = 0.0
	Internal storage for the viscosity of the mixture (kg /m /s) More...

bool	m_visc_ok = false
	Update boolean for mixture rule for the mixture viscosity. More...

bool	m_viscwt_ok = false
	Update boolean for the weighting factors for the mixture viscosity. More...

bool	m_spvisc_ok = false
	Update boolean for the species viscosities. More...

bool	m_bindiff_ok = false
	Update boolean for the binary diffusivities at unit pressure. More...

int	m_mode = 0
	Type of the polynomial fits to temperature. More...

DenseMatrix	m_phi
	m_phi is a Viscosity Weighting Function. size = m_nsp * n_nsp More...

vector< double >	m_spwork
	work space length = m_kk More...

vector< double >	m_visc
	vector of species viscosities (kg /m /s). More...

vector< vector< double > >	m_visccoeffs
	Polynomial fits to the viscosity of each species. More...

vector< double >	m_mw
	Local copy of the species molecular weights. More...

DenseMatrix	m_wratjk
	Holds square roots of molecular weight ratios. More...

DenseMatrix	m_wratkj1
	Holds square roots of molecular weight ratios. More...

vector< double >	m_sqvisc
	vector of square root of species viscosities sqrt(kg /m /s). More...

vector< double >	m_polytempvec
	Powers of the ln temperature, up to fourth order. More...

double	m_temp = -1.0
	Current value of the temperature at which the properties in this object are calculated (Kelvin). More...

double	m_kbt = 0.0
	Current value of Boltzmann constant times the temperature (Joules) More...

double	m_sqrt_t = 0.0
	current value of temperature to 1/2 power More...

double	m_logt = 0.0
	Current value of the log of the temperature. More...

double	m_t14 = 0.0
	Current value of temperature to 1/4 power. More...

vector< vector< double > >	m_diffcoeffs
	Polynomial fits to the binary diffusivity of each species. More...

DenseMatrix	m_bdiff
	Matrix of binary diffusion coefficients at the reference pressure and the current temperature Size is nsp x nsp. More...

vector< vector< double > >	m_condcoeffs
	temperature fits of the heat conduction More...

vector< vector< int > >	m_poly
	Indices for the (i,j) interaction in collision integral fits. More...

vector< vector< double > >	m_omega22_poly
	Fit for omega22 collision integral. More...

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. More...

vector< vector< double > >	m_astar_poly
	Fit for astar collision integral. More...

vector< vector< double > >	m_bstar_poly
	Fit for bstar collision integral. More...

vector< vector< double > >	m_cstar_poly
	Fit for cstar collision integral. More...

vector< double >	m_zrot
	Rotational relaxation number for each species. More...

vector< double >	m_crot
	Dimensionless rotational heat capacity of each species. More...

vector< bool >	m_polar
	Vector of booleans indicating whether a species is a polar molecule. More...

vector< double >	m_alpha
	Polarizability of each species in the phase. More...

vector< double >	m_eps
	Lennard-Jones well-depth of the species in the current phase. More...

vector< double >	m_sigma
	Lennard-Jones diameter of the species in the current phase. More...

DenseMatrix	m_reducedMass
	This is the reduced mass of the interaction between species i and j. More...

DenseMatrix	m_diam
	hard-sphere diameter for (i,j) collision More...

DenseMatrix	m_epsilon
	The effective well depth for (i,j) collisions. More...

DenseMatrix	m_dipole
	The effective dipole moment for (i,j) collisions. More...

DenseMatrix	m_delta
	Reduced dipole moment of the interaction between two species. More...

vector< double >	m_w_ac
	Pitzer acentric factor. More...

vector< double >	m_disp
	Dispersion coefficient. More...

vector< double >	m_quad_polar
	Quadrupole polarizability. More...

int	m_log_level = 0
	Level of verbose printing during initialization. More...

Protected Attributes inherited from Transport
ThermoPhase *	m_thermo
	pointer to the object representing the phase More...

size_t	m_nsp = 0
	Number of species. More...

Constructor & Destructor Documentation

◆ MultiTransport()

MultiTransport ( )

default

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 31 of file MultiTransport.h.

◆ getThermalDiffCoeffs()

void getThermalDiffCoeffs ( double *const dt )

overridevirtual

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

Eqn. (12.126) of Kee et al. [15] displays how they are calculated. The reference work is from Dixon-Lewis [6].

Eqns. (12.168) of Kee et al. [15] shows how they are used in an expression for the species flux.

Parameters

dt	Vector of thermal diffusion coefficients. Units = kg/m/s

Reimplemented from Transport.

Definition at line 94 of file MultiTransport.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 84 of file MultiTransport.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 350 of file MultiTransport.cpp.

◆ getSpeciesFluxes()

void getSpeciesFluxes	(	size_t	ndim,
		const double *const	grad_T,
		size_t	ldx,
		const double *const	grad_X,
		size_t	ldf,
		double *const	fluxes
	)

overridevirtual

Get the species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction and temperature.

Units for the returned fluxes are kg m-2 s-1.

Parameters

ndim	Number of dimensions in the flux expressions
grad_T	Gradient of the temperature (length = ndim)
ldx	Leading dimension of the grad_X array. (usually equal to m_nsp but not always)
grad_X	Gradients of the mole fraction. Flat vector with the m_nsp in the inner loop. length = ldx * ndim
ldf	Leading dimension of the fluxes array. (usually equal to m_nsp but not always)
fluxes	Output of the diffusive mass fluxes. Flat vector with the m_nsp in the inner loop. length = ldx * ndim

Reimplemented from Transport.

Definition at line 165 of file MultiTransport.cpp.

◆ getMolarFluxes()

void getMolarFluxes	(	const double *const	state1,
		const double *const	state2,
		const double	delta,
		double *const	fluxes
	)

overridevirtual

Get the molar diffusional fluxes [kmol/m^2/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

Parameters

state1	Array of temperature, density, and mass fractions for state 1.
state2	Array of temperature, density, and mass fractions for state 2.
delta	Distance from state 1 to state 2 (m).
fluxes	Output molar fluxes of the species. (length = m_nsp)

Reimplemented from Transport.

Definition at line 339 of file MultiTransport.cpp.

◆ getMassFluxes()

void getMassFluxes	(	const double *	state1,
		const double *	state2,
		double	delta,
		double *	fluxes
	)

overridevirtual

Get the mass diffusional fluxes [kg/m^2/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

Parameters

state1	Array of temperature, density, and mass fractions for state 1.
state2	Array of temperature, density, and mass fractions for state 2.
delta	Distance from state 1 to state 2 (m).
fluxes	Output mass fluxes of the species. (length = m_nsp)

Reimplemented from Transport.

Definition at line 251 of file MultiTransport.cpp.

◆ init()

void init	(	ThermoPhase *	thermo,
		int	mode = `0`,
		int	log_level = `0`
	)

overridevirtual

Initialize a transport manager.

This routine sets up a transport manager. It calculates the collision integrals and populates species-dependent data structures.

Parameters

thermo	Pointer to the ThermoPhase object
mode	Chemkin compatible mode or not. This alters the specification of the collision integrals. defaults to no.
log_level	Defaults to zero, no logging

Reimplemented from GasTransport.

Definition at line 37 of file MultiTransport.cpp.

◆ update_T()

void update_T ( )

overrideprotectedvirtual

Update basic temperature-dependent quantities if the temperature has changed.

Reimplemented from GasTransport.

Definition at line 388 of file MultiTransport.cpp.

◆ update_C()

void update_C ( )

overrideprotectedvirtual

Update basic concentration-dependent quantities if the concentrations have changed.

Implements GasTransport.

Definition at line 400 of file MultiTransport.cpp.

◆ updateThermal_T()

void updateThermal_T ( )

protected

Update the temperature-dependent terms needed to compute the thermal conductivity and thermal diffusion coefficients.

Definition at line 417 of file MultiTransport.cpp.

◆ eval_L0000()

void eval_L0000 ( const double *const x )

protected

Evaluate the L0000 matrices.

Evaluate the upper-left block of the L matrix.

Parameters

x	vector of species mole fractions

Definition at line 483 of file MultiTransport.cpp.

◆ eval_L0010()

void eval_L0010 ( const double *const x )

protected

Evaluate the L0010 matrices.

Parameters

x	vector of species mole fractions

Definition at line 505 of file MultiTransport.cpp.

◆ eval_L1000()

void eval_L1000 ( )

protected

Evaluate the L1000 matrices.

Definition at line 525 of file MultiTransport.cpp.

Member Data Documentation

◆ m_astar

DenseMatrix m_astar

protected

Dense matrix for astar.

Definition at line 121 of file MultiTransport.h.

◆ m_bstar

DenseMatrix m_bstar

protected

Dense matrix for bstar.

Definition at line 124 of file MultiTransport.h.

◆ m_cstar

DenseMatrix m_cstar

protected

Dense matrix for cstar.

Definition at line 127 of file MultiTransport.h.

◆ m_molefracs_last

vector<double> m_molefracs_last

protected

Mole fraction vector from last L-matrix evaluation.

Definition at line 148 of file MultiTransport.h.

◆ m_l0000_ok

bool m_l0000_ok

protected

Boolean indicating viscosity is up to date.

Definition at line 151 of file MultiTransport.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ MultiTransport()

Member Function Documentation

◆ transportModel()

◆ getThermalDiffCoeffs()

◆ thermalConductivity()

◆ getMultiDiffCoeffs()

◆ getSpeciesFluxes()

◆ getMolarFluxes()

◆ getMassFluxes()

◆ init()

◆ update_T()

◆ update_C()

◆ updateThermal_T()

◆ eval_L0000()

◆ eval_L0010()

◆ eval_L1000()

Member Data Documentation

◆ m_astar

◆ m_bstar

◆ m_cstar

◆ m_molefracs_last

◆ m_l0000_ok