Class MixTransport implements mixture-averaged transport properties for ideal gas mixtures. More...

#include <MixTransport.h>

Inheritance diagram for MixTransport:

Collaboration diagram for MixTransport:

Public Member Functions
	MixTransport ()
	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. More...

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

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

virtual void	update_T ()
	Update the internal parameters whenever the temperature has changed. More...

virtual void	update_C ()
	Update the internal parameters whenever the concentrations have changed. 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	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...

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...

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

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	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	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	electricalConductivity ()
	The electrical conductivity (Siemens/m). 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
void	updateCond_T ()
	Update the temperature dependent parts of the species thermal conductivities. More...

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
vector_fp	m_cond
	vector of species thermal conductivities (W/m /K) More...

doublereal	m_lambda
	Internal storage for the calculated mixture thermal conductivity. More...

bool	m_spcond_ok
	Update boolean for the species thermal conductivities. More...

bool	m_condmix_ok
	Update boolean for the mixture rule for the mixture thermal conductivity. More...

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_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 MixTransport implements mixture-averaged transport properties for ideal gas mixtures.

The model is based on that described in: R. J. Kee, M. J. Coltrin, and P. Glarborg, "Chemically Reacting Flow: Theory & Practice", John Wiley & Sons, 2003.

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

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

The thermal conductivity is computed from the following mixture rule:

\[ \lambda = 0.5 \left( \sum_k X_k \lambda_k + \frac{1}{\sum_k X_k/\lambda_k} \right) \]

It's used to compute the flux of energy due to a thermal gradient

\[ j_T = - \lambda \nabla T \]

The flux of energy has units of energy (kg m2 /s2) per second per area.

The units of lambda are W / m K which is equivalent to kg m / s^3 K.

Definition at line 56 of file MixTransport.h.

Constructor & Destructor Documentation

◆ MixTransport()

MixTransport ( )

Default constructor.

Definition at line 18 of file MixTransport.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 IonGasTransport, and UnityLewisTransport.

Definition at line 62 of file MixTransport.h.

References GasTransport::m_mode.

◆ getThermalDiffCoeffs()

void getThermalDiffCoeffs ( doublereal *const dt )

virtual

Return the thermal diffusion coefficients.

For this approximation, these are all zero.

Parameters

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

Reimplemented from Transport.

Definition at line 59 of file MixTransport.cpp.

References Transport::m_nsp.

◆ thermalConductivity()

doublereal thermalConductivity ( )

virtual

Returns the mixture thermal conductivity (W/m /K)

The thermal conductivity is computed from the following mixture rule:

\[ \lambda = 0.5 \left( \sum_k X_k \lambda_k + \frac{1}{\sum_k X_k/\lambda_k} \right) \]

It's used to compute the flux of energy due to a thermal gradient

\[ j_T = - \lambda \nabla T \]

The flux of energy has units of energy (kg m2 /s2) per second per area.

The units of lambda are W / m K which is equivalent to kg m / s^3 K.

Returns: the mixture thermal conductivity, with units of W/m/K

Reimplemented from Transport.

Reimplemented in IonGasTransport.

Definition at line 40 of file MixTransport.cpp.

References MixTransport::m_cond, MixTransport::m_condmix_ok, MixTransport::m_lambda, GasTransport::m_molefracs, Transport::m_nsp, MixTransport::m_spcond_ok, MixTransport::update_C(), MixTransport::update_T(), and MixTransport::updateCond_T().

Referenced by UnityLewisTransport::getMixDiffCoeffs(), and UnityLewisTransport::getMixDiffCoeffsMass().

◆ getMobilities()

void getMobilities ( doublereal *const mobil )

virtual

Get the Electrical mobilities (m^2/V/s).

This function returns the mobilities. In some formulations this is equal to the normal mobility multiplied by Faraday's constant.

Here, the mobility is calculated from the diffusion coefficient using the Einstein relation

\[ \mu^e_k = \frac{F D_k}{R T} \]

Parameters

mobil Returns the mobilities of the species in array mobil. The array must be dimensioned at least as large as the number of species.

Reimplemented from Transport.

Reimplemented in IonGasTransport.

Definition at line 31 of file MixTransport.cpp.

References Cantera::Boltzmann, Cantera::ElectronCharge, GasTransport::getMixDiffCoeffs(), Transport::m_nsp, GasTransport::m_spwork, and GasTransport::m_temp.

◆ update_T()

void update_T ( )

virtual

Update the internal parameters whenever the temperature has changed.

This is called whenever a transport property is requested if the temperature has changed since the last call to update_T().

Reimplemented from GasTransport.

Definition at line 91 of file MixTransport.cpp.

References GasTransport::m_bindiff_ok, MixTransport::m_condmix_ok, Transport::m_nsp, MixTransport::m_spcond_ok, GasTransport::m_temp, Transport::m_thermo, Phase::nSpecies(), and Phase::temperature().

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

◆ update_C()

void update_C ( )

virtual

Update the internal parameters whenever the concentrations have changed.

This is called whenever a transport property is requested if the concentrations have changed since the last call to update_C().

Implements GasTransport.

Definition at line 108 of file MixTransport.cpp.

References Phase::getMoleFractions(), MixTransport::m_condmix_ok, GasTransport::m_molefracs, Transport::m_nsp, Transport::m_thermo, GasTransport::m_visc_ok, and Cantera::Tiny.

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

◆ 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.

The diffusive mass flux of species k is computed from

\[ \vec{j}_k = -n M_k D_k \nabla X_k. \]

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 66 of file MixTransport.cpp.

References GasTransport::getMixDiffCoeffs(), Transport::m_nsp, GasTransport::m_spwork, Transport::m_thermo, Phase::massFractions(), Phase::molarDensity(), Phase::molecularWeights(), MixTransport::update_C(), and MixTransport::update_T().

◆ 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.

Reimplemented in IonGasTransport.

Definition at line 25 of file MixTransport.cpp.

References GasTransport::init(), MixTransport::m_cond, Transport::m_nsp, and Transport::thermo().

◆ updateCond_T()

void updateCond_T ( )

protected

Update the temperature dependent parts of the species thermal conductivities.

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

Definition at line 122 of file MixTransport.cpp.

References Cantera::dot4(), Cantera::dot5(), MixTransport::m_cond, GasTransport::m_condcoeffs, MixTransport::m_condmix_ok, GasTransport::m_mode, Transport::m_nsp, GasTransport::m_polytempvec, MixTransport::m_spcond_ok, and GasTransport::m_sqrt_t.

Referenced by MixTransport::thermalConductivity().

Member Data Documentation

◆ m_cond

vector_fp m_cond

protected

vector of species thermal conductivities (W/m /K)

These are used in wilke's rule to calculate the viscosity of the solution. units = W /m /K = kg m /s^3 /K. length = m_kk.

Definition at line 168 of file MixTransport.h.

Referenced by MixTransport::init(), MixTransport::thermalConductivity(), and MixTransport::updateCond_T().

◆ m_lambda

doublereal m_lambda

protected

Internal storage for the calculated mixture thermal conductivity.

Units = W /m /K

Definition at line 174 of file MixTransport.h.

Referenced by MixTransport::thermalConductivity().

◆ m_spcond_ok

bool m_spcond_ok

protected

Update boolean for the species thermal conductivities.

Definition at line 177 of file MixTransport.h.

Referenced by MixTransport::thermalConductivity(), MixTransport::update_T(), and MixTransport::updateCond_T().

◆ m_condmix_ok

bool m_condmix_ok

protected

Update boolean for the mixture rule for the mixture thermal conductivity.

Definition at line 180 of file MixTransport.h.

Referenced by MixTransport::thermalConductivity(), MixTransport::update_C(), MixTransport::update_T(), and MixTransport::updateCond_T().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ MixTransport()

Member Function Documentation

◆ transportType()

◆ getThermalDiffCoeffs()

◆ thermalConductivity()

◆ getMobilities()

◆ update_T()

◆ update_C()

◆ getSpeciesFluxes()

◆ init()

◆ updateCond_T()

Member Data Documentation

◆ m_cond

◆ m_lambda

◆ m_spcond_ok

◆ m_condmix_ok