Class GasTransport implements some functions and properties that are shared by the MixTransport and MultiTransport classes. More...

#include <GasTransport.h>

Inheritance diagram for GasTransport:

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Collaboration diagram for GasTransport:

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Public Member Functions
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...

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

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

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) More...

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) More...

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

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

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

virtual void	setCollisionIntegralPolynomial (size_t i, size_t j, double astar_coeffs, double bstar_coeffs, double *cstar_coeffs, bool actualT)
	Modify the polynomial fits to the collision integral of species pair (i, j) More...

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

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

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

	Transport (const Transport &)=delete

Transport &	operator= (const Transport &)=delete

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

ThermoPhase &	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	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 specified solution averaged velocity, given the gradients in mole fraction and temperature. 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	getMolarFluxes (const doublereal const state1, const doublereal const state2, const doublereal delta, doublereal *const cfluxes)
	Get the molar fluxes [kmol/m^2/s], given the thermodynamic state at two nearby points. More...

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

virtual void	getThermalDiffCoeffs (doublereal *const dt)
	Return a vector of Thermal diffusion coefficients [kg/m/sec]. More...

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

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

AnyMap	parameters () const
	Return the parameters for a phase definition which are needed to reconstruct an identical object using the newTransport function. 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 doublereal	thermalConductivity ()
	Returns the mixture thermal conductivity in W/m/K. 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 void	setThermo (ThermoPhase &thermo)
	Specifies the ThermoPhase object. More...

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

Protected Member Functions
	GasTransport (ThermoPhase *thermo=0)

virtual void	update_T ()

virtual void	update_C ()=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...

Initialization
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
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_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...

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
ThermoPhase *	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...

std::weak_ptr< Solution >	m_root
	reference to Solution More...

Detailed Description

Class GasTransport implements some functions and properties that are shared by the MixTransport and MultiTransport classes.

References

[Kee2003] R. J. Kee, M. E. Coltrin, and P. Glarborg. Chemically Reacting Flow: Theory and Practice. 1st Ed. John Wiley and Sons, 2003.
[Kee2017] R. J. Kee, M. E. Coltrin, P. Glarborg, and H. Zhu. Chemically Reacting Flow: Theory and Practice. 2nd Ed. John Wiley and Sons, 2017.

Definition at line 30 of file GasTransport.h.

Constructor & Destructor Documentation

◆ GasTransport()

GasTransport ( ThermoPhase * thermo = 0 )

protected

Definition at line 23 of file GasTransport.cpp.

Member Function Documentation

◆ viscosity()

doublereal viscosity ( )

virtual

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 Transport.

Reimplemented in HighPressureGasTransport, and IonGasTransport.

Definition at line 77 of file GasTransport.cpp.

References Cantera::multiply().

◆ getSpeciesViscosities()

virtual void getSpeciesViscosities ( doublereal *const visc )

inlinevirtual

Get the pure-species viscosities.

Reimplemented from Transport.

Definition at line 56 of file GasTransport.h.

References GasTransport::m_visc, and GasTransport::updateViscosity_T().

◆ getBinaryDiffCoeffs()

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

virtual

Returns the matrix of binary diffusion coefficients.

d[ld*j + i] = rp * m_bdiff(i,j);

Parameters

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

Reimplemented from Transport.

Reimplemented in HighPressureGasTransport.

Definition at line 166 of file GasTransport.cpp.

◆ getMixDiffCoeffs()

void getMixDiffCoeffs ( doublereal *const d )

virtual

Returns the Mixture-averaged diffusion coefficients [m^2/s].

Returns the mixture averaged diffusion coefficients for a gas, appropriate for calculating the mass averaged diffusive flux with respect to the mass averaged velocity using gradients of the mole fraction. Note, for the single species case or the pure fluid case the routine returns the self-diffusion coefficient. This is needed to avoid a Nan result in the formula below.

This is Eqn. 12.180 from "Chemically Reacting Flow"

\[ D_{km}' = \frac{\left( \bar{M} - X_k M_k \right)}{ \bar{\qquad M \qquad } } {\left( \sum_{j \ne k} \frac{X_j}{D_{kj}} \right) }^{-1} \]

Parameters

[out] d Vector of mixture diffusion coefficients, \( D_{km}' \) , for each species (m^2/s). length m_nsp

Reimplemented from Transport.

Reimplemented in IonGasTransport, and UnityLewisTransport.

Definition at line 184 of file GasTransport.cpp.

Referenced by MixTransport::getMobilities(), and MixTransport::getSpeciesFluxes().

◆ getMixDiffCoeffsMole()

void getMixDiffCoeffsMole ( doublereal *const d )

virtual

Returns the mixture-averaged diffusion coefficients [m^2/s].

These are the coefficients for calculating the molar diffusive fluxes from the species mole fraction gradients, computed according to Eq. 12.176 in "Chemically Reacting Flow":

\[ D_{km}^* = \frac{1-X_k}{\sum_{j \ne k}^K X_j/\mathcal{D}_{kj}} \]

Parameters

[out] d vector of mixture-averaged diffusion coefficients for each species, length m_nsp.

Reimplemented from Transport.

Reimplemented in UnityLewisTransport.

Definition at line 215 of file GasTransport.cpp.

◆ getMixDiffCoeffsMass()

void getMixDiffCoeffsMass ( doublereal *const d )

virtual

Returns the mixture-averaged diffusion coefficients [m^2/s].

These are the coefficients for calculating the diffusive mass fluxes from the species mass fraction gradients, computed according to Eq. 12.178 in "Chemically Reacting Flow":

\[ \frac{1}{D_{km}} = \sum_{j \ne k}^K \frac{X_j}{\mathcal{D}_{kj}} + \frac{X_k}{1-Y_k} \sum_{j \ne k}^K \frac{Y_j}{\mathcal{D}_{kj}} \]

Parameters

[out] d vector of mixture-averaged diffusion coefficients for each species, length m_nsp.

Reimplemented from Transport.

Reimplemented in UnityLewisTransport.

Definition at line 245 of file GasTransport.cpp.

◆ getViscosityPolynomial()

void getViscosityPolynomial	(	size_t	i,
		double *	coeffs
	)		const

virtual

Return the polynomial fits to the viscosity of species i.

See also: fitProperties()

Reimplemented from Transport.

Definition at line 824 of file GasTransport.cpp.

◆ getConductivityPolynomial()

void getConductivityPolynomial	(	size_t	i,
		double *	coeffs
	)		const

virtual

Return the temperature fits of the heat conductivity of species i.

See also: fitProperties()

Reimplemented from Transport.

Definition at line 831 of file GasTransport.cpp.

◆ getBinDiffusivityPolynomial()

void getBinDiffusivityPolynomial	(	size_t	i,
		size_t	j,
		double *	coeffs
	)		const

virtual

Return the polynomial fits to the binary diffusivity of species pair (i, j)

See also: fitDiffCoeffs()

Reimplemented from Transport.

Definition at line 838 of file GasTransport.cpp.

◆ getCollisionIntegralPolynomial()

void getCollisionIntegralPolynomial	(	size_t	i,
		size_t	j,
		double *	astar_coeffs,
		double *	bstar_coeffs,
		double *	cstar_coeffs
	)		const

virtual

Return the polynomial fits to the collision integral of species pair (i, j)

See also: fitCollisionIntegrals()

Reimplemented from Transport.

Definition at line 853 of file GasTransport.cpp.

References COLL_INT_POLY_DEGREE.

◆ setViscosityPolynomial()

void setViscosityPolynomial	(	size_t	i,
		double *	coeffs
	)

virtual

Modify the polynomial fits to the viscosity of species i.

See also: fitProperties()

Reimplemented from Transport.

Definition at line 865 of file GasTransport.cpp.

◆ setConductivityPolynomial()

void setConductivityPolynomial	(	size_t	i,
		double *	coeffs
	)

virtual

Modify the temperature fits of the heat conductivity of species i.

See also: fitProperties()

Reimplemented from Transport.

Definition at line 878 of file GasTransport.cpp.

◆ setBinDiffusivityPolynomial()

void setBinDiffusivityPolynomial	(	size_t	i,
		size_t	j,
		double *	coeffs
	)

virtual

Modify the polynomial fits to the binary diffusivity of species pair (i, j)

See also: fitDiffCoeffs()

Reimplemented from Transport.

Definition at line 891 of file GasTransport.cpp.

◆ setCollisionIntegralPolynomial()

void setCollisionIntegralPolynomial	(	size_t	i,
		size_t	j,
		double *	astar_coeffs,
		double *	bstar_coeffs,
		double *	cstar_coeffs,
		bool	actualT
	)

virtual

Modify the polynomial fits to the collision integral of species pair (i, j)

See also: fitCollisionIntegrals()

Reimplemented from Transport.

Definition at line 912 of file GasTransport.cpp.

References COLL_INT_POLY_DEGREE.

◆ 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 Transport.

Reimplemented in IonGasTransport, MixTransport, and MultiTransport.

Definition at line 278 of file GasTransport.cpp.

References Phase::nSpecies().

Referenced by MixTransport::init(), and MultiTransport::init().

◆ CKMode()

bool CKMode ( ) const

inlinevirtual

Boolean indicating the form of the transport properties polynomial fits.

Returns true if the Chemkin form is used.

Reimplemented from Transport.

Definition at line 160 of file GasTransport.h.

References GasTransport::m_mode.

◆ update_T()

void update_T ( )

protectedvirtual

Reimplemented in MixTransport, and MultiTransport.

Definition at line 43 of file GasTransport.cpp.

◆ update_C()

virtual void update_C ( )

protectedpure virtual

Implemented in MixTransport, and MultiTransport.

◆ updateViscosity_T()

void updateViscosity_T ( )

protectedvirtual

Update the temperature-dependent viscosity terms.

Updates the array of pure species viscosities, and the weighting functions in the viscosity mixture rule. The flag m_visc_ok is set to true.

The formula for the weighting function is from Poling and Prausnitz, Eq. (9-5.14):

\[ \phi_{ij} = \frac{ \left[ 1 + \left( \mu_i / \mu_j \right)^{1/2} \left( M_j / M_i \right)^{1/4} \right]^2 } {\left[ 8 \left( 1 + M_i / M_j \right) \right]^{1/2}} \]

Definition at line 101 of file GasTransport.cpp.

Referenced by GasTransport::getSpeciesViscosities().

◆ updateSpeciesViscosities()

void updateSpeciesViscosities ( )

protectedvirtual

Update the pure-species viscosities.

These are evaluated from the polynomial fits of the temperature and are assumed to be independent of pressure.

Definition at line 122 of file GasTransport.cpp.

References Cantera::dot4(), and Cantera::dot5().

Referenced by MultiTransport::updateThermal_T().

◆ updateDiff_T()

void updateDiff_T ( )

protectedvirtual

Update the binary diffusion coefficients.

These are evaluated from the polynomial fits of the temperature at the unit pressure of 1 Pa.

Definition at line 140 of file GasTransport.cpp.

References Cantera::dot4(), and Cantera::dot5().

Referenced by HighPressureGasTransport::getBinaryDiffCoeffs(), MultiTransport::getMassFluxes(), HighPressureGasTransport::getMultiDiffCoeffs(), MultiTransport::getSpeciesFluxes(), and MultiTransport::updateThermal_T().

◆ setupCollisionParameters()

void setupCollisionParameters ( )

protectedvirtual

Setup parameters for a new kinetic-theory-based transport manager for low-density gases.

Definition at line 310 of file GasTransport.cpp.

References Cantera::Avogadro, Cantera::epsilon_0, and Cantera::Pi.

◆ setupCollisionIntegral()

void setupCollisionIntegral ( )

protected

Setup range for polynomial fits to collision integrals of Monchick & Mason.

Definition at line 371 of file GasTransport.cpp.

References Cantera::Boltzmann, Cantera::debuglog(), and MMCollisionInt::init().

◆ getTransportData()

void getTransportData ( )

protected

Read the transport database.

Read transport property data from a file for a list of species. Given the name of a file containing transport property parameters and a list of species names.

Definition at line 401 of file GasTransport.cpp.

References GasTransportData::acentric_factor, GasTransportData::diameter, GasTransportData::dipole, GasTransportData::dispersion_coefficient, GasTransportData::geometry, GasTransportData::polarizability, GasTransportData::quadrupole_polarizability, GasTransportData::rotational_relaxation, and GasTransportData::well_depth.

◆ makePolarCorrections()

void makePolarCorrections	(	size_t	i,
		size_t	j,
		doublereal &	f_eps,
		doublereal &	f_sigma
	)

protected

Corrections for polar-nonpolar binary diffusion coefficients.

Calculate corrections to the well depth parameter and the diameter for use in computing the binary diffusion coefficient of polar-nonpolar pairs. For more information about this correction, see Dixon-Lewis, Proc. Royal Society (1968).

Parameters

i	Species one - this is a bimolecular correction routine
j	species two - this is a bimolecular correction routine
f_eps	Multiplicative correction factor to be applied to epsilon(i,j)
f_sigma	Multiplicative correction factor to be applied to diam(i,j)

Definition at line 438 of file GasTransport.cpp.

References Cantera::epsilon_0, and Cantera::Pi.

◆ fitCollisionIntegrals()

void fitCollisionIntegrals ( MMCollisionInt & integrals )

protected

Generate polynomial fits to collision integrals.

Parameters

integrals interpolator for the collision integrals

Definition at line 463 of file GasTransport.cpp.

References COLL_INT_POLY_DEGREE, and Cantera::writelog().

◆ fitProperties()

void fitProperties ( MMCollisionInt & integrals )

protectedvirtual

Generate polynomial fits to the viscosity and conductivity.

If CK_mode, then the fits are of the form

\[ \log(\eta(i)) = \sum_{n = 0}^3 a_n(i) (\log T)^n \]

Otherwise the fits are of the form

\[ \eta(i)/sqrt(k_BT) = \sum_{n = 0}^4 a_n(i) (\log T)^n \]

Parameters

integrals interpolator for the collision integrals

Definition at line 514 of file GasTransport.cpp.

References Cantera::Avogadro, Cantera::Boltzmann, Cantera::GasConstant, Cantera::Pi, Cantera::poly3(), Cantera::poly4(), Cantera::polyfit(), Cantera::vec2str(), Cantera::writelog(), and Cantera::writelogf().

◆ fitDiffCoeffs()

void fitDiffCoeffs ( MMCollisionInt & integrals )

protectedvirtual

Generate polynomial fits to the binary diffusion coefficients.

If CK_mode, then the fits are of the form

\[ \log(D(i,j)) = \sum_{n = 0}^3 a_n(i,j) (\log T)^n \]

Otherwise the fits are of the form

\[ D(i,j)/sqrt(k_BT)) = \sum_{n = 0}^4 a_n(i,j) (\log T)^n \]

Parameters

integrals interpolator for the collision integrals

Reimplemented in IonGasTransport.

Definition at line 693 of file GasTransport.cpp.

References Cantera::Boltzmann, Cantera::Pi, Cantera::poly3(), Cantera::poly4(), Cantera::polyfit(), Cantera::vec2str(), Cantera::writelog(), and Cantera::writelogf().

◆ getBinDiffCorrection()

void getBinDiffCorrection	(	doublereal	t,
		MMCollisionInt &	integrals,
		size_t	k,
		size_t	j,
		doublereal	xk,
		doublereal	xj,
		doublereal &	fkj,
		doublereal &	fjk
	)

protected

Second-order correction to the binary diffusion coefficients.

Calculate second-order corrections to binary diffusion coefficient pair (dkj, djk). At first order, the binary diffusion coefficients are independent of composition, and d(k,j) = d(j,k). But at second order, there is a weak dependence on composition, with the result that d(k,j) != d(j,k). This method computes the multiplier by which the first-order binary diffusion coefficient should be multiplied to produce the value correct to second order. The expressions here are taken from Marerro and Mason, J. Phys. Chem. Ref. Data, vol. 1, p. 3 (1972).

Parameters

t	Temperature (K)
integrals	interpolator for the collision integrals
k	index of first species
j	index of second species
xk	Mole fraction of species k
xj	Mole fraction of species j
fkj	multiplier for d(k,j)
fjk	multiplier for d(j,k)

Note: This method is not used currently.

Definition at line 772 of file GasTransport.cpp.

References Cantera::Boltzmann.

Member Data Documentation

◆ m_molefracs

vector_fp m_molefracs

protected

Vector of species mole fractions.

These are processed so that all mole fractions are >= Tiny. Length = m_kk.

Definition at line 296 of file GasTransport.h.

Referenced by MultiTransport::getMassFluxes(), MultiTransport::getMultiDiffCoeffs(), MultiTransport::getSpeciesFluxes(), MultiTransport::getThermalDiffCoeffs(), MixTransport::thermalConductivity(), MixTransport::update_C(), and MultiTransport::update_C().

◆ m_viscmix

doublereal m_viscmix

protected

Internal storage for the viscosity of the mixture (kg /m /s)

Definition at line 299 of file GasTransport.h.

◆ m_visc_ok

bool m_visc_ok

protected

Update boolean for mixture rule for the mixture viscosity.

Definition at line 302 of file GasTransport.h.

Referenced by MixTransport::update_C().

◆ m_viscwt_ok

bool m_viscwt_ok

protected

Update boolean for the weighting factors for the mixture viscosity.

Definition at line 305 of file GasTransport.h.

◆ m_spvisc_ok

bool m_spvisc_ok

protected

Update boolean for the species viscosities.

Definition at line 308 of file GasTransport.h.

◆ m_bindiff_ok

bool m_bindiff_ok

protected

Update boolean for the binary diffusivities at unit pressure.

Definition at line 311 of file GasTransport.h.

Referenced by HighPressureGasTransport::getMultiDiffCoeffs(), and MixTransport::update_T().

◆ m_mode

int m_mode

protected

Type of the polynomial fits to temperature.

CK_Mode means Chemkin mode. Currently CA_Mode is used which are different types of fits to temperature.

Definition at line 315 of file GasTransport.h.

Referenced by GasTransport::CKMode(), MixTransport::transportType(), MultiTransport::transportType(), MixTransport::updateCond_T(), and MultiTransport::updateThermal_T().

◆ m_phi

DenseMatrix m_phi

protected

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

Definition at line 318 of file GasTransport.h.

◆ m_spwork

vector_fp m_spwork

protected

work space length = m_kk

Definition at line 321 of file GasTransport.h.

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

◆ m_visc

vector_fp m_visc

protected

vector of species viscosities (kg /m /s).

These are used in Wilke's rule to calculate the viscosity of the solution. length = m_kk.

Definition at line 325 of file GasTransport.h.

Referenced by GasTransport::getSpeciesViscosities(), and MultiTransport::updateThermal_T().

◆ m_visccoeffs

std::vector<vector_fp> m_visccoeffs

protected

Polynomial fits to the viscosity of each species.

m_visccoeffs[k] is the vector of polynomial coefficients for species k that fits the viscosity as a function of temperature.

Definition at line 330 of file GasTransport.h.

◆ m_mw

vector_fp m_mw

protected

Local copy of the species molecular weights.

Definition at line 333 of file GasTransport.h.

Referenced by MultiTransport::eval_L0000(), MultiTransport::eval_L0010(), MultiTransport::getMolarFluxes(), HighPressureGasTransport::getMultiDiffCoeffs(), MultiTransport::getMultiDiffCoeffs(), MultiTransport::getThermalDiffCoeffs(), MultiTransport::updateThermal_T(), and HighPressureGasTransport::viscosity().

◆ m_wratjk

DenseMatrix m_wratjk

protected

Holds square roots of molecular weight ratios.

m_wratjk(j,k) = sqrt(mw[j]/mw[k]) j < k

m_wratjk(k,j) = sqrt(sqrt(mw[j]/mw[k])) j < k

Cantera::GasTransport::m_wratjk

DenseMatrix m_wratjk

Holds square roots of molecular weight ratios.

Definition: GasTransport.h:342

Definition at line 342 of file GasTransport.h.

◆ m_wratkj1

DenseMatrix m_wratkj1

protected

Holds square roots of molecular weight ratios.

m_wratjk1(j,k) = sqrt(1.0 + mw[k]/mw[j]) j < k

Definition at line 348 of file GasTransport.h.

◆ m_sqvisc

vector_fp m_sqvisc

protected

vector of square root of species viscosities sqrt(kg /m /s).

These are used in Wilke's rule to calculate the viscosity of the solution. length = m_kk.

Definition at line 353 of file GasTransport.h.

◆ m_polytempvec

vector_fp m_polytempvec

protected

Powers of the ln temperature, up to fourth order.

Definition at line 356 of file GasTransport.h.

Referenced by MixTransport::updateCond_T().

◆ m_temp

doublereal m_temp

protected

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

Definition at line 360 of file GasTransport.h.

Referenced by MultiTransport::eval_L0000(), MultiTransport::eval_L0010(), HighPressureGasTransport::getBinaryDiffCoeffs(), MultiTransport::getMassFluxes(), MixTransport::getMobilities(), HighPressureGasTransport::getMultiDiffCoeffs(), MultiTransport::getMultiDiffCoeffs(), MultiTransport::getSpeciesFluxes(), HighPressureGasTransport::thermalConductivity(), MixTransport::update_T(), MultiTransport::update_T(), and MultiTransport::updateThermal_T().

◆ m_kbt

doublereal m_kbt

protected

Current value of Boltzmann constant times the temperature (Joules)

Definition at line 363 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_sqrt_kbt

doublereal m_sqrt_kbt

protected

current value of Boltzmann constant times the temperature.

(Joules) to 1/2 power

Definition at line 367 of file GasTransport.h.

◆ m_sqrt_t

doublereal m_sqrt_t

protected

current value of temperature to 1/2 power

Definition at line 370 of file GasTransport.h.

Referenced by MixTransport::updateCond_T(), and MultiTransport::updateThermal_T().

◆ m_logt

doublereal m_logt

protected

Current value of the log of the temperature.

Definition at line 373 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_t14

doublereal m_t14

protected

Current value of temperature to 1/4 power.

Definition at line 376 of file GasTransport.h.

◆ m_t32

doublereal m_t32

protected

Current value of temperature to the 3/2 power.

Definition at line 379 of file GasTransport.h.

◆ m_diffcoeffs

std::vector<vector_fp> m_diffcoeffs

protected

Polynomial fits to the binary diffusivity of each species.

m_diffcoeff[ic] is vector of polynomial coefficients for species i species j that fits the binary diffusion coefficient. The relationship between i j and ic is determined from the following algorithm:

 int ic = 0;
 for (i = 0; i < m_nsp; i++) {
    for (j = i; j < m_nsp; j++) {
      ic++;
    }
 }

Definition at line 394 of file GasTransport.h.

◆ m_bdiff

DenseMatrix m_bdiff

protected

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

Definition at line 398 of file GasTransport.h.

Referenced by MultiTransport::eval_L0000(), MultiTransport::eval_L0010(), HighPressureGasTransport::getBinaryDiffCoeffs(), MultiTransport::getMassFluxes(), HighPressureGasTransport::getMultiDiffCoeffs(), MultiTransport::getSpeciesFluxes(), and MultiTransport::updateThermal_T().

◆ m_condcoeffs

std::vector<vector_fp> m_condcoeffs

protected

temperature fits of the heat conduction

Dimensions are number of species (nsp) polynomial order of the collision integral fit (degree+1).

Definition at line 405 of file GasTransport.h.

Referenced by MixTransport::updateCond_T().

◆ m_poly

std::vector<vector_int> m_poly

protected

Indices for the (i,j) interaction in collision integral fits.

m_poly[i][j] contains the index for (i,j) interactions in m_omega22_poly, m_astar_poly, m_bstar_poly, and m_cstar_poly.

Definition at line 412 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_omega22_poly

std::vector<vector_fp> m_omega22_poly

protected

Fit for omega22 collision integral.

m_omega22_poly[m_poly[i][j]] is the vector of polynomial coefficients (length degree+1) for the collision integral fit for the species pair (i,j).

Definition at line 420 of file GasTransport.h.

◆ m_star_poly_uses_actualT

std::vector<vector_int> m_star_poly_uses_actualT

protected

Flag to indicate for which (i,j) interaction pairs the actual temperature is used instead of the reduced temperature.

Definition at line 424 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_astar_poly

std::vector<vector_fp> m_astar_poly

protected

Fit for astar collision integral.

m_astar_poly[m_poly[i][j]] is the vector of polynomial coefficients (length degree+1) for the collision integral fit for the species pair (i,j).

Definition at line 432 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_bstar_poly

std::vector<vector_fp> m_bstar_poly

protected

Fit for bstar collision integral.

m_bstar_poly[m_poly[i][j]] is the vector of polynomial coefficients (length degree+1) for the collision integral fit for the species pair (i,j).

Definition at line 440 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_cstar_poly

std::vector<vector_fp> m_cstar_poly

protected

Fit for cstar collision integral.

m_bstar_poly[m_poly[i][j]] is the vector of polynomial coefficients (length degree+1) for the collision integral fit for the species pair (i,j).

Definition at line 448 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_zrot

vector_fp m_zrot

protected

Rotational relaxation number for each species.

length is the number of species in the phase. units are dimensionless

Definition at line 454 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

◆ m_crot

vector_fp m_crot

protected

Dimensionless rotational heat capacity of each species.

These values are 0, 1 and 1.5 for single-molecule, linear, and nonlinear species respectively length is the number of species in the phase. Dimensionless (Cr / R)

Definition at line 462 of file GasTransport.h.

◆ m_polar

std::vector<bool> m_polar

protected

Vector of booleans indicating whether a species is a polar molecule.

Length is nsp

Definition at line 468 of file GasTransport.h.

◆ m_alpha

vector_fp m_alpha

protected

Polarizability of each species in the phase.

Length = nsp. Units = m^3

Definition at line 474 of file GasTransport.h.

◆ m_eps

vector_fp m_eps

protected

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

length is the number of species in the phase. Units are Joules (Note this is not Joules/kmol) (note, no kmol -> this is a per molecule amount)

Definition at line 481 of file GasTransport.h.

Referenced by MultiTransport::init(), and MultiTransport::updateThermal_T().

◆ m_sigma

vector_fp m_sigma

protected

Lennard-Jones diameter of the species in the current phase.

length is the number of species in the phase. units are in meters.

Definition at line 487 of file GasTransport.h.

◆ m_reducedMass

DenseMatrix m_reducedMass

protected

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

reducedMass(i,j) = mw[i] * mw[j] / (Avogadro * (mw[i] + mw[j]));

Units are kg (note, no kmol -> this is a per molecule amount)

Length nsp * nsp. This is a symmetric matrix

Definition at line 497 of file GasTransport.h.

◆ m_diam

DenseMatrix m_diam

protected

hard-sphere diameter for (i,j) collision

diam(i,j) = 0.5*(sigma[i] + sigma[j]); Units are m (note, no kmol -> this is a per molecule amount)

Length nsp * nsp. This is a symmetric matrix.

Definition at line 506 of file GasTransport.h.

◆ m_epsilon

DenseMatrix m_epsilon

protected

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

epsilon(i,j) = sqrt(eps[i]*eps[j]);
Units are Joules (note, no kmol -> this is a per molecule amount)

Length nsp * nsp. This is a symmetric matrix.

Definition at line 515 of file GasTransport.h.

Referenced by MultiTransport::init().

◆ m_dipole

DenseMatrix m_dipole

protected

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

Given dipoleMoment in Debye (a Debye is 3.335e-30 C-m):

dipole(i,i) = 1.e-21 / lightSpeed * dipoleMoment; dipole(i,j) = sqrt(dipole(i,i) * dipole(j,j)); (note, no kmol -> this is a per molecule amount)

Length nsp * nsp. This is a symmetric matrix.

Definition at line 527 of file GasTransport.h.

◆ m_delta

DenseMatrix m_delta

protected

Reduced dipole moment of the interaction between two species.

This is the reduced dipole moment of the interaction between two species 0.5 * dipole(i,j)^2 / (4 * Pi * epsilon_0 * epsilon(i,j) * d^3);

Length nsp * nsp .This is a symmetric matrix

Definition at line 536 of file GasTransport.h.

◆ m_w_ac

vector_fp m_w_ac

protected

Pitzer acentric factor.

Length is the number of species in the phase. Dimensionless.

Definition at line 542 of file GasTransport.h.

Referenced by HighPressureGasTransport::thermalConductivity().

◆ m_disp

vector_fp m_disp

protected

Dispersion coefficient.

Definition at line 545 of file GasTransport.h.

◆ m_quad_polar

vector_fp m_quad_polar

protected

Quadrupole polarizability.

Definition at line 548 of file GasTransport.h.

◆ m_log_level

int m_log_level

protected

Level of verbose printing during initialization.

Definition at line 551 of file GasTransport.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

References

Constructor & Destructor Documentation

◆ GasTransport()

Member Function Documentation

◆ viscosity()

◆ getSpeciesViscosities()

◆ getBinaryDiffCoeffs()

◆ getMixDiffCoeffs()

◆ getMixDiffCoeffsMole()

◆ getMixDiffCoeffsMass()

◆ getViscosityPolynomial()

◆ getConductivityPolynomial()

◆ getBinDiffusivityPolynomial()

◆ getCollisionIntegralPolynomial()

◆ setViscosityPolynomial()

◆ setConductivityPolynomial()

◆ setBinDiffusivityPolynomial()

◆ setCollisionIntegralPolynomial()

◆ init()

◆ CKMode()

◆ update_T()

◆ update_C()

◆ updateViscosity_T()

◆ updateSpeciesViscosities()

◆ updateDiff_T()

◆ setupCollisionParameters()

◆ setupCollisionIntegral()

◆ getTransportData()

◆ makePolarCorrections()

◆ fitCollisionIntegrals()

◆ fitProperties()

◆ fitDiffCoeffs()

◆ getBinDiffCorrection()

Member Data Documentation

◆ m_molefracs

◆ m_viscmix

◆ m_visc_ok

◆ m_viscwt_ok

◆ m_spvisc_ok

◆ m_bindiff_ok

◆ m_mode

◆ m_phi

◆ m_spwork

◆ m_visc

◆ m_visccoeffs

◆ m_mw

◆ m_wratjk

◆ m_wratkj1

◆ m_sqvisc

◆ m_polytempvec

◆ m_temp

◆ m_kbt

◆ m_sqrt_kbt

◆ m_sqrt_t

◆ m_logt

◆ m_t14

◆ m_t32

◆ m_diffcoeffs

◆ m_bdiff

◆ m_condcoeffs

◆ m_poly

◆ m_omega22_poly

◆ m_star_poly_uses_actualT

◆ m_astar_poly

◆ m_bstar_poly

◆ m_cstar_poly

◆ m_zrot

◆ m_crot

◆ m_polar

◆ m_alpha

◆ m_eps

◆ m_sigma

◆ m_reducedMass

◆ m_diam

◆ m_epsilon

◆ m_dipole