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

#include <MultiTransport.h>

Inheritance diagram for MultiTransport:

Collaboration diagram for MultiTransport:

Public Member Functions
	MultiTransport (thermo_t *thermo=0)
	default constructor More...

virtual std::string	transportType () const
	Identifies the Transport object type. More...

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

virtual doublereal	thermalConductivity ()
	Returns the mixture thermal conductivity in W/m/K. More...

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

virtual void	getSpeciesFluxes (size_t ndim, const doublereal const grad_T, size_t ldx, const doublereal const grad_X, size_t ldf, doublereal *const fluxes)
	Get the species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction and temperature. More...

virtual void	getMolarFluxes (const doublereal const state1, const doublereal const state2, const doublereal delta, doublereal *const fluxes)
	Get the molar diffusional fluxes [kmol/m^2/s] of the species, given the thermodynamic state at two nearby points. More...

virtual void	getMassFluxes (const doublereal state1, const doublereal state2, doublereal delta, doublereal *fluxes)
	Get the mass diffusional fluxes [kg/m^2/s] of the species, given the thermodynamic state at two nearby points. More...

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

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

virtual void	getSpeciesViscosities (doublereal *const visc)
	Get the pure-species viscosities. More...

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

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

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

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

Public Member Functions inherited from Transport
	Transport (thermo_t *thermo=0, size_t ndim=1)
	Constructor. More...

	Transport (const Transport &)=delete

Transport &	operator= (const Transport &)=delete

thermo_t &	thermo ()

bool	ready ()

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

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

virtual doublereal	getElectricConduct ()
	Compute the mixture electrical conductivity (S m-1) at the current conditions of the phase (Siemens m-1) More...

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

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

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

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

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

void	setVelocityBasis (VelocityBasis ivb)
	Sets the velocity basis. More...

VelocityBasis	getVelocityBasis () const
	Gets the velocity basis. More...

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

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

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

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

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

virtual void	selfDiffusion (doublereal *const selfDiff)
	Returns the self diffusion coefficients of the species in the phase. More...

virtual void	getSpeciesSelfDiffusion (double **selfDiff)
	Returns the pure species self diffusion in solution of each species. More...

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

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

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

virtual bool	initLiquid (LiquidTransportParams &tr)
	Called by TransportFactory to set parameters. More...

virtual bool	initSolid (SolidTransportData &tr)
	Called by TransportFactory to set parameters. More...

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

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

void	update_C ()
	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	correctBinDiffCoeffs ()

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

void	eval_L0010 (const doublereal *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 doublereal *x)

void	eval_L1001 (const doublereal *x)

void	eval_L0110 ()

void	eval_L0101 (const doublereal *x)

bool	hasInternalModes (size_t j)

doublereal	pressure_ig ()

virtual void	solveLMatrixEquation ()

Protected Member Functions inherited from GasTransport
	GasTransport (ThermoPhase *thermo=0)

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. More...

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

void	makePolarCorrections (size_t i, size_t j, doublereal &f_eps, doublereal &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 and conductivity. More...

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

void	getBinDiffCorrection (doublereal t, MMCollisionInt &integrals, size_t k, size_t j, doublereal xk, doublereal xj, doublereal &fkj, doublereal &fjk)
	Second-order correction to the binary diffusion coefficients. More...

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

Protected Attributes
doublereal	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...

DenseMatrix	m_om22
	Dense matrix for omega22. More...

vector_fp	m_cinternal

vector_fp	m_sqrt_eps_k

DenseMatrix	m_log_eps_k

vector_fp	m_frot_298

vector_fp	m_rotrelax

doublereal	m_lambda

DenseMatrix	m_Lmatrix

DenseMatrix	m_aa

vector_fp	m_a

vector_fp	m_b

vector_fp	m_spwork1

vector_fp	m_spwork2

vector_fp	m_spwork3

vector_fp	m_molefracs_last
	Mole fraction vector from last L-matrix evaluation. More...

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

bool	m_l0000_ok

bool	m_lmatrix_soln_ok

DenseMatrix	incl

bool	m_debug

Protected Attributes inherited from GasTransport
vector_fp	m_molefracs
	Vector of species mole fractions. More...

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

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

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

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

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

int	m_mode
	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_fp	m_spwork
	work space length = m_kk More...

vector_fp	m_visc
	vector of species viscosities (kg /m /s). More...

std::vector< vector_fp >	m_visccoeffs
	Polynomial fits to the viscosity of each species. More...

vector_fp	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_fp	m_sqvisc
	vector of square root of species viscosities sqrt(kg /m /s). More...

vector_fp	m_polytempvec
	Powers of the ln temperature, up to fourth order. More...

doublereal	m_temp
	Current value of the temperature at which the properties in this object are calculated (Kelvin). More...

doublereal	m_kbt
	Current value of Boltzmann constant times the temperature (Joules) More...

doublereal	m_sqrt_kbt
	current value of Boltzmann constant times the temperature. More...

doublereal	m_sqrt_t
	current value of temperature to 1/2 power More...

doublereal	m_logt
	Current value of the log of the temperature. More...

doublereal	m_t14
	Current value of temperature to 1/4 power. More...

doublereal	m_t32
	Current value of temperature to the 3/2 power. More...

std::vector< vector_fp >	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...

std::vector< vector_fp >	m_condcoeffs
	temperature fits of the heat conduction More...

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

std::vector< vector_fp >	m_omega22_poly
	Fit for omega22 collision integral. More...

std::vector< vector_fp >	m_astar_poly
	Fit for astar collision integral. More...

std::vector< vector_fp >	m_bstar_poly
	Fit for bstar collision integral. More...

std::vector< vector_fp >	m_cstar_poly
	Fit for cstar collision integral. More...

vector_fp	m_zrot
	Rotational relaxation number for each species. More...

vector_fp	m_crot
	Dimensionless rotational heat capacity of each species. More...

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

vector_fp	m_alpha
	Polarizability of each species in the phase. More...

vector_fp	m_eps
	Lennard-Jones well-depth of the species in the current phase. More...

vector_fp	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_fp	m_w_ac
	Pitzer acentric factor. More...

vector_fp	m_disp
	Dispersion coefficient. More...

vector_fp	m_quad_polar
	Quadrupole polarizability. More...

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

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

bool	m_ready
	true if finalize has been called More...

size_t	m_nsp
	Number of species. More...

size_t	m_nDim
	Number of dimensions used in flux expressions. More...

int	m_velocityBasis
	Velocity basis from which diffusion velocities are computed. More...

Detailed Description

Class MultiTransport implements multicomponent transport properties for ideal gas mixtures.

The implementation generally follows the procedure outlined in: R. J. Kee, M. J. Coltrin, and P. Glarborg, "Chemically Reacting Flow: Theory & Practice", John Wiley & Sons, 2003.

Definition at line 26 of file MultiTransport.h.

Constructor & Destructor Documentation

◆ MultiTransport()

MultiTransport ( thermo_t * thermo = 0 )

default constructor

Parameters

thermo Optional parameter for the pointer to the ThermoPhase object

Definition at line 36 of file MultiTransport.cpp.

Member Function Documentation

◆ transportType()

virtual std::string transportType ( ) const

inlinevirtual

Identifies the Transport object type.

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

Reimplemented from Transport.

Reimplemented in HighPressureGasTransport.

Definition at line 35 of file MultiTransport.h.

References GasTransport::m_mode.

◆ getThermalDiffCoeffs()

void getThermalDiffCoeffs ( doublereal *const dt )

virtual

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

Eqn. (12.126) displays how they are calculated. The reference work is from Dixon-Lewis.

Eqns. (12.168) 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.

Reimplemented in HighPressureGasTransport.

Definition at line 100 of file MultiTransport.cpp.

References Cantera::GasConstant, GasTransport::m_molefracs, GasTransport::m_mw, and Transport::m_nsp.

Referenced by MultiTransport::getMassFluxes(), and MultiTransport::getSpeciesFluxes().

◆ thermalConductivity()

doublereal thermalConductivity ( )

virtual

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.

Reimplemented in HighPressureGasTransport.

Definition at line 90 of file MultiTransport.cpp.

References Transport::m_nsp.

◆ getMultiDiffCoeffs()

void getMultiDiffCoeffs	(	const size_t	ld,
		doublereal *const	d
	)

virtual

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 species j).

Reimplemented from Transport.

Reimplemented in HighPressureGasTransport.

Definition at line 351 of file MultiTransport.cpp.

References MultiTransport::eval_L0000(), Cantera::invert(), GasTransport::m_molefracs, GasTransport::m_mw, Transport::m_nsp, GasTransport::m_temp, Transport::m_thermo, Phase::meanMolecularWeight(), MultiTransport::update_C(), MultiTransport::update_T(), and MultiTransport::updateThermal_T().

◆ getSpeciesFluxes()

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

virtual

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 166 of file MultiTransport.cpp.

References Phase::density(), MultiTransport::getThermalDiffCoeffs(), GasTransport::m_bdiff, GasTransport::m_molefracs, Transport::m_nsp, GasTransport::m_spwork, GasTransport::m_temp, Transport::m_thermo, Phase::massFractions(), Cantera::solve(), MultiTransport::update_T(), and GasTransport::updateDiff_T().

◆ getMolarFluxes()

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

virtual

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 340 of file MultiTransport.cpp.

References MultiTransport::getMassFluxes(), GasTransport::m_mw, Transport::m_thermo, and Phase::nSpecies().

◆ getMassFluxes()

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

virtual

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 252 of file MultiTransport.cpp.

References Phase::density(), Phase::getMoleFractions(), MultiTransport::getThermalDiffCoeffs(), GasTransport::m_bdiff, GasTransport::m_molefracs, Transport::m_nsp, GasTransport::m_spwork, GasTransport::m_temp, Transport::m_thermo, Phase::massFractions(), Phase::nSpecies(), ThermoPhase::pressure(), Phase::restoreState(), ThermoPhase::setState_TPX(), Cantera::solve(), MultiTransport::update_T(), and GasTransport::updateDiff_T().

Referenced by MultiTransport::getMolarFluxes().

◆ init()

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

virtual

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 41 of file MultiTransport.cpp.

References Cantera::Boltzmann, Cantera::Frot(), GasTransport::init(), MultiTransport::m_abc_ok, MultiTransport::m_astar, MultiTransport::m_bstar, MultiTransport::m_cstar, GasTransport::m_eps, GasTransport::m_epsilon, MultiTransport::m_molefracs_last, Transport::m_nsp, MultiTransport::m_om22, DenseMatrix::resize(), and Transport::thermo().