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

#include <PecosTransport.h>

Inheritance diagram for PecosTransport:

Collaboration diagram for PecosTransport:

Public Member Functions
virtual int	model () const
	Transport model. More...

virtual doublereal	viscosity ()
	Viscosity of the mixture. More...

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

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

virtual doublereal	thermalConductivity ()
	Returns the mixture thermal conductivity. More...

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

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

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

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

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

virtual void	update_T ()

virtual void	update_C ()
	This is called the first time any transport property is requested from Mixture after 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 bool	initGas (GasTransportParams &tr)
	Initialize the transport object. More...

void	read_blottner_transport_table ()
	Reads the transport table specified (currently defaults to internal file) More...

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

	Transport (const Transport &right)

Transport &	operator= (const Transport &right)

virtual Transport *	duplMyselfAsTransport () const
	Duplication routine for objects which inherit from Transport. More...

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 Throws an exception if k is greater than nSpecies() More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than 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...

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 ()

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

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

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

Private Member Functions
doublereal	pressure_ig () const
	Calculate the pressure from the ideal gas law. More...

void	updateThermal_T ()

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

void	updateCond_T ()
	Update the temperature-dependent parts of the mixture-averaged thermal conductivity. More...

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

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

void	correctBinDiffCoeffs ()

Private Attributes
int	m_nsp

vector_fp	m_mw

std::vector< vector_fp >	m_visccoeffs

std::vector< vector_fp >	m_condcoeffs

std::vector< vector_fp >	m_diffcoeffs

vector_fp	m_polytempvec

double	a [500]

double	b [500]

double	c [500]

DenseMatrix	m_bdiff

vector_fp	m_visc

vector_fp	m_sqvisc

vector_fp	m_cond

vector_fp	m_molefracs

std::vector< std::vector< int > >	m_poly

std::vector< vector_fp >	m_astar_poly

std::vector< vector_fp >	m_bstar_poly

std::vector< vector_fp >	m_cstar_poly

std::vector< vector_fp >	m_om22_poly

DenseMatrix	m_astar

DenseMatrix	m_bstar

DenseMatrix	m_cstar

DenseMatrix	m_om22

DenseMatrix	m_phi

DenseMatrix	m_wratjk

DenseMatrix	m_wratkj1

vector_fp	m_zrot

vector_fp	m_crot

vector_fp	m_cinternal

vector_fp	m_eps

vector_fp	m_alpha

vector_fp	m_dipoleDiag

doublereal	m_temp

doublereal	m_logt

doublereal	m_kbt

doublereal	m_t14

doublereal	m_t32

doublereal	m_sqrt_kbt

doublereal	m_sqrt_t

vector_fp	m_sqrt_eps_k

DenseMatrix	m_log_eps_k

vector_fp	m_frot_298

vector_fp	m_rotrelax

doublereal	m_lambda

doublereal	m_viscmix

vector_fp	m_spwork

bool	m_viscmix_ok

bool	m_viscwt_ok

bool	m_spvisc_ok

bool	m_diffmix_ok

bool	m_bindiff_ok

bool	m_abc_ok

bool	m_spcond_ok

bool	m_condmix_ok

int	m_mode

DenseMatrix	m_epsilon

DenseMatrix	m_diam

DenseMatrix	incl

bool	m_debug

vector_fp	cv_rot

vector_fp	cp_R

vector_fp	cv_int

Friends
class	TransportFactory

Additional Inherited Members
Protected Member Functions inherited from Transport
virtual bool	initLiquid (LiquidTransportParams &tr)
	Called by TransportFactory to set parameters. More...

void	finalize ()
	Enable the transport object for use. 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 PecosTransport implements mixture-averaged transport properties for ideal gas mixtures.

Definition at line 23 of file PecosTransport.h.

Member Function Documentation

virtual int model ( ) const

inlinevirtual

Transport model.

The transport model is the set of equations used to compute the transport properties. This method returns an integer flag that identifies the transport model implemented. The base class returns 0.

Reimplemented from Transport.

Definition at line 27 of file PecosTransport.h.

doublereal viscosity ( )

virtual

Viscosity of the mixture.

The viscosity is computed using the Wilke mixture rule.

\[ \mu = \sum_k \frac{\mu_k X_k}{\sum_j \Phi_{k,j} X_j}. \]

Here \( \mu_k \) is the viscosity of pure species k, and

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

See Also: updateViscosity_T();

Reimplemented from Transport.

Definition at line 103 of file PecosTransport.cpp.

References DATA_PTR, Cantera::multiply(), PecosTransport::update_C(), PecosTransport::update_T(), and PecosTransport::updateViscosity_T().

virtual void getSpeciesViscosities ( doublereal *const visc )

inlinevirtual

Returns the pure species viscosities.

The units are Pa-s and the length is the number of species

Parameters

visc	Vector of viscosities

Reimplemented from Transport.

Definition at line 48 of file PecosTransport.h.

References PecosTransport::update_T(), and PecosTransport::updateViscosity_T().

void getThermalDiffCoeffs ( doublereal *const dt )

virtual

Return the thermal diffusion coefficients.

For this approximation, these are all zero.

Reimplemented from Transport.

Definition at line 182 of file PecosTransport.cpp.

doublereal thermalConductivity ( )

virtual

Returns the mixture thermal conductivity.

This is computed using the lumped model,

\[ k = k^{tr} + k^{ve} \]

where,

\[ k^{tr}= 5/2 \mu_s C_{v,s}^{trans} + \mu_s C_{v,s}^{rot} \]

and,

\[ k^{ve}= \mu_s C_{v,s}^{vib} + \mu_s C_{v,s}^{elec} \]

The thermal conductivity is computed using the Wilke mixture rule.

\[ k = \sum_s \frac{k_s X_s}{\sum_j \Phi_{s,j} X_j}. \]

Here \( k_s \) is the conductivity of pure species s, and

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

See Also: updateCond_T();

Todo:: Reconcile these these formulas with the implementation

Reimplemented from Transport.

Definition at line 156 of file PecosTransport.cpp.

References DATA_PTR, Cantera::multiply(), PecosTransport::update_C(), PecosTransport::update_T(), and PecosTransport::updateCond_T().

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

virtual

binary diffusion coefficients

Using Ramshaw's self-consistent Effective Binary Diffusion (1990, J. Non-Equilib. Thermo)

Reimplemented from Transport.

Definition at line 128 of file PecosTransport.cpp.

References PecosTransport::pressure_ig(), PecosTransport::update_T(), and PecosTransport::updateDiff_T().

void getMixDiffCoeffs ( doublereal *const d )

virtual

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

For the single species case or the pure fluid case the routine returns the self-diffusion coefficient. This is need to avoid a NaN result.

Reimplemented from Transport.

Definition at line 229 of file PecosTransport.cpp.

References Transport::m_thermo, Phase::meanMolecularWeight(), PecosTransport::pressure_ig(), PecosTransport::update_C(), PecosTransport::update_T(), and PecosTransport::updateDiff_T().

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

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.

Definition at line 265 of file PecosTransport.cpp.

References Transport::m_thermo, ThermoPhase::pressure(), PecosTransport::update_C(), PecosTransport::update_T(), and PecosTransport::updateDiff_T().

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.

Definition at line 295 of file PecosTransport.cpp.

References Transport::m_thermo, Phase::meanMolecularWeight(), ThermoPhase::pressure(), PecosTransport::update_C(), PecosTransport::update_T(), and PecosTransport::updateDiff_T().

void getMobilities ( doublereal *const mobil_e )

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.

Frequently, but not always, the mobility is calculated from the diffusion coefficient using the Einstein relation

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

Parameters

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

Reimplemented from Transport.

Definition at line 146 of file PecosTransport.cpp.

References Cantera::Boltzmann, Phase::charge(), DATA_PTR, PecosTransport::getMixDiffCoeffs(), and Transport::m_thermo.

void update_T ( void )

virtual

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

Definition at line 333 of file PecosTransport.cpp.

References Cantera::Boltzmann, Cantera::fp2str(), Transport::m_thermo, and Phase::temperature().

Referenced by PecosTransport::getBinaryDiffCoeffs(), PecosTransport::getMixDiffCoeffs(), PecosTransport::getMixDiffCoeffsMass(), PecosTransport::getMixDiffCoeffsMole(), PecosTransport::getSpeciesFluxes(), PecosTransport::getSpeciesViscosities(), PecosTransport::thermalConductivity(), and PecosTransport::viscosity().

void update_C ( )

virtual

This is called the first time any transport property is requested from Mixture after the concentrations have changed.

Definition at line 369 of file PecosTransport.cpp.

References DATA_PTR, Phase::getMoleFractions(), Transport::m_thermo, and Cantera::Tiny.

Referenced by PecosTransport::getMixDiffCoeffs(), PecosTransport::getMixDiffCoeffsMass(), PecosTransport::getMixDiffCoeffsMole(), PecosTransport::getSpeciesFluxes(), PecosTransport::thermalConductivity(), and PecosTransport::viscosity().

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.

The diffusive mass flux of species k is computed from

\[ \vec{j}_k = -n M_k D_k \nabla X_k + \frac{\rho_k}{\rho} \sum_r n M_r D_r \nabla X_r \]

This neglects pressure, forced and thermal diffusion. 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