Class LiquidTransport implements models for transport properties for liquid phases. More...

#include <LiquidTransport.h>

Inheritance diagram for LiquidTransport:

Collaboration diagram for LiquidTransport:

Public Member Functions
	LiquidTransport (thermo_t *thermo=0, int ndim=1)
	Default constructor. More...

virtual bool	initLiquid (LiquidTransportParams &tr)
	Initialize the transport object. More...

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

virtual doublereal	viscosity ()
	Returns the viscosity of the solution. More...

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

virtual doublereal	ionConductivity ()
	Returns the ionic conductivity of the solution. More...

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

virtual void	mobilityRatio (doublereal *mobRat)
	Returns the pointer to the mobility ratios of the binary combinations of the transported species for the solution Has size of the number of binary interactions = nsp*nsp. More...

virtual void	getSpeciesMobilityRatio (doublereal **mobRat)
	Returns a double pointer to the mobility ratios of the transported species in each pure species phase. More...

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

virtual void	getSpeciesSelfDiffusion (doublereal **selfDiff)
	Returns the self diffusion coefficients in the pure species phases. More...

virtual void	getSpeciesHydrodynamicRadius (doublereal *const radius)
	Returns the hydrodynamic radius for all species. More...

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

virtual void	getMixDiffCoeffs (doublereal *const d)
	Get the Mixture diffusion coefficients. More...

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

virtual doublereal	thermalConductivity ()
	Return the thermal conductivity of the solution. 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	set_Grad_V (const doublereal *const grad_V)
	Specify the value of the gradient of the voltage. More...

virtual void	set_Grad_T (const doublereal *const grad_T)
	Specify the value of the gradient of the temperature. More...

virtual void	set_Grad_X (const doublereal *const grad_X)
	Specify the value of the gradient of the MoleFractions. More...

virtual doublereal	getElectricConduct ()
	Compute the mixture electrical conductivity from the Stefan-Maxwell equation. 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	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 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 averaged velocity, given the gradients in mole fraction, temperature and electrostatic potential. 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)
	Return the species diffusive mass fluxes wrt to the averaged velocity in [kmol/m^2/s]. 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)
	Return the species diffusive mass fluxes wrt to the averaged velocity in [kmol/m^2/s]. More...

virtual void	getSpeciesVdiffExt (size_t ldf, doublereal *Vdiff)
	Return the species diffusive velocities relative to the averaged velocity. More...

virtual void	getSpeciesFluxesExt (size_t ldf, doublereal *fluxes)
	Return the species diffusive fluxes relative to the averaged velocity. 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 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	getMixDiffCoeffsMole (doublereal *const d)
	Returns a vector of mixture averaged diffusion coefficients. More...

virtual void	getMixDiffCoeffsMass (doublereal *const d)
	Returns a vector of mixture averaged diffusion coefficients. 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	electricalConductivity ()
	The electrical conductivity (Siemens/m). More...

virtual void	init (thermo_t *thermo, int mode=0, int log_level=0)
	Initialize a transport manager. 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
virtual bool	update_T ()
	Returns true if temperature has changed, in which case flags are set to recompute transport properties. More...

virtual bool	update_C ()
	Returns true if mixture composition has changed, in which case flags are set to recompute transport properties. More...

virtual void	update_Grad_lnAC ()
	Updates the internal value of the gradient of the logarithm of the activity, which is used in the gradient of the chemical potential. More...

void	stefan_maxwell_solve ()
	Solve the Stefan-Maxwell equations for the diffusive fluxes. More...

void	updateViscosity_T ()
	Updates the array of pure species viscosities internally. More...

void	updateIonConductivity_T ()
	Update the temperature-dependent ionic conductivity terms for each species internally. More...

void	updateMobilityRatio_T ()
	Updates the array of pure species mobility ratios internally. More...

void	updateSelfDiffusion_T ()
	Updates the array of pure species self diffusion coeffs internally. More...

void	updateHydrodynamicRadius_T ()
	Update the temperature-dependent hydrodynamic radius terms for each species internally. More...

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

void	updateViscosities_C ()
	Update the concentration parts of the viscosities. More...

void	updateIonConductivity_C ()
	Update the concentration parts of the ionic conductivity. More...

void	updateMobilityRatio_C ()
	Update the concentration parts of the mobility ratio. More...

void	updateSelfDiffusion_C ()
	Update the concentration parts of the self diffusion. More...

void	updateHydrodynamicRadius_C ()
	Update the concentration dependence of the hydrodynamic radius. More...

void	updateDiff_T ()
	Update the binary Stefan-Maxwell diffusion coefficients wrt T using calls to the appropriate LTPspecies subclass. More...

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

Private Types
typedef std::vector< LTPspecies * >	LTPvector
	Type def for LTPvector equating it with a vector of pointers to LTPspecies. More...

Private Attributes
size_t	m_nsp2
	Number of species squared. More...

vector_fp	m_mw
	Local copy of the molecular weights of the species. More...

std::vector< LTPspecies * >	m_viscTempDep_Ns
	Viscosity for each species expressed as an appropriate subclass of LTPspecies. More...

LiquidTranInteraction *	m_viscMixModel
	Viscosity of the mixture expressed as a subclass of LiquidTranInteraction. More...

std::vector< LTPspecies * >	m_ionCondTempDep_Ns
	Ionic conductivity for each species expressed as an appropriate subclass of LTPspecies. More...

LiquidTranInteraction *	m_ionCondMixModel
	Ionic Conductivity of the mixture expressed as a subclass of LiquidTranInteraction. More...

std::vector< LTPvector >	m_mobRatTempDep_Ns
	Mobility ratio for the binary combinations of each species in each pure phase expressed as an appropriate subclass of LTPspecies. More...

std::vector< LiquidTranInteraction * >	m_mobRatMixModel
	Mobility ratio for each binary combination of mobile species in the mixture expressed as a subclass of LiquidTranInteraction. More...

std::vector< LTPvector >	m_selfDiffTempDep_Ns
	Self Diffusion for each species in each pure species phase expressed as an appropriate subclass of LTPspecies. More...

std::vector< LiquidTranInteraction * >	m_selfDiffMixModel
	Self Diffusion for each species in the mixture expressed as a subclass of LiquidTranInteraction. More...

std::vector< LTPspecies * >	m_lambdaTempDep_Ns
	Thermal conductivity for each species expressed as an appropriate subclass of LTPspecies. More...

LiquidTranInteraction *	m_lambdaMixModel
	Thermal conductivity of the mixture expressed as a subclass of LiquidTranInteraction. More...

std::vector< LTPspecies * >	m_diffTempDep_Ns
	(NOT USED IN LiquidTransport.) Diffusion coefficient model for each species expressed as an appropriate subclass of LTPspecies More...

LiquidTranInteraction *	m_diffMixModel
	Species diffusivity of the mixture expressed as a subclass of LiquidTranInteraction. More...

DenseMatrix	m_diff_Dij
	Stefan-Maxwell diffusion coefficients. More...

std::vector< LTPspecies * >	m_radiusTempDep_Ns
	Hydrodynamic radius for each species expressed as an appropriate subclass of LTPspecies. More...

LiquidTranInteraction *	m_radiusMixModel
	(Not used in LiquidTransport) Hydrodynamic radius of the mixture expressed as a subclass of LiquidTranInteraction More...

vector_fp	m_hydrodynamic_radius
	Species hydrodynamic radius. More...

vector_fp	m_Grad_X
	Internal value of the gradient of the mole fraction vector. More...

vector_fp	m_Grad_lnAC
	Gradient of the logarithm of the activity. More...

vector_fp	m_Grad_T
	Internal value of the gradient of the Temperature vector. More...

vector_fp	m_Grad_P
	Internal value of the gradient of the Pressure vector. More...

vector_fp	m_Grad_V
	Internal value of the gradient of the Electric Voltage. More...

vector_fp	m_Grad_mu
	Gradient of the electrochemical potential. More...

DenseMatrix	m_bdiff
	Array of Binary Diffusivities. More...

vector_fp	m_viscSpecies
	Internal value of the species viscosities. More...

vector_fp	m_ionCondSpecies
	Internal value of the species ionic conductivities. More...

DenseMatrix	m_mobRatSpecies
	Internal value of the species mobility ratios. More...

DenseMatrix	m_selfDiffSpecies
	Internal value of the species self diffusion coefficients. More...

vector_fp	m_lambdaSpecies
	Internal value of the species individual thermal conductivities. More...

int	m_iStateMF
	State of the mole fraction vector. More...

vector_fp	m_massfracs
	Local copy of the mass fractions of the species in the phase. More...

vector_fp	m_massfracs_tran
	Local copy of the mass fractions of the species in the phase. More...

vector_fp	m_molefracs
	Local copy of the mole fractions of the species in the phase. More...

vector_fp	m_molefracs_tran
	Non-zero mole fraction vector used in transport property calculations. More...

vector_fp	m_concentrations
	Local copy of the concentrations of the species in the phase. More...

doublereal	concTot_
	Local copy of the total concentration. More...

doublereal	concTot_tran_
	Local copy of the total concentration. More...

doublereal	meanMolecularWeight_
	Mean molecular mass. More...

doublereal	dens_
	Density. More...

vector_fp	m_chargeSpecies
	Local copy of the charge of each species. More...

vector_fp	m_volume_spec
	Specific volume for each species. Local copy from thermo object. More...

vector_fp	m_actCoeff
	Vector of activity coefficients. More...

DenseMatrix	m_B
	RHS to the Stefan-Maxwell equation. More...

DenseMatrix	m_A
	Matrix for the Stefan-Maxwell equation. More...

doublereal	m_temp
	Current Temperature -> locally stored. More...

doublereal	m_press
	Current value of the pressure. More...

Array2D	m_flux
	Solution of the Stefan Maxwell equation in terms of flux. More...

Array2D	m_Vdiff
	Solution of the Stefan Maxwell equation. More...

doublereal	m_lambda
	Saved value of the mixture thermal conductivity. More...

doublereal	m_viscmix
	Saved value of the mixture viscosity. More...

doublereal	m_ionCondmix
	Saved value of the mixture ionic conductivity. More...

vector_fp	m_mobRatMix
	Saved values of the mixture mobility ratios. More...

vector_fp	m_selfDiffMix
	Saved values of the mixture self diffusion coefficients. More...

vector_fp	m_spwork
	work space. Length is equal to m_nsp More...

bool	m_visc_mix_ok
	Boolean indicating that the top-level mixture viscosity is current. More...

bool	m_visc_temp_ok
	Boolean indicating that weight factors wrt viscosity is current. More...

bool	m_visc_conc_ok
	Flag to indicate that the pure species viscosities are current wrt the concentration. More...

bool	m_ionCond_mix_ok
	Boolean indicating that the top-level mixture ionic conductivity is current. More...

bool	m_ionCond_temp_ok
	Boolean indicating that weight factors wrt ionic conductivity is current. More...

bool	m_ionCond_conc_ok
	Flag to indicate that the pure species ionic conductivities are current wrt the concentration. More...

bool	m_cond_mix_ok
	Flag to indicate that the mixture conductivity is current. More...

bool	m_mobRat_mix_ok
	Boolean indicating that the top-level mixture mobility ratio is current. More...

bool	m_mobRat_temp_ok
	Boolean indicating that weight factors wrt mobility ratio is current. More...

bool	m_mobRat_conc_ok
	Flag to indicate that the pure species mobility ratios are current wrt the concentration. More...

bool	m_selfDiff_mix_ok
	Boolean indicating that the top-level mixture self diffusion is current. More...

bool	m_selfDiff_temp_ok
	Boolean indicating that weight factors wrt self diffusion is current. More...

bool	m_selfDiff_conc_ok
	Flag to indicate that the pure species self diffusion are current wrt the concentration. More...

bool	m_radi_mix_ok
	Boolean indicating that mixture diffusion coeffs are current. More...

bool	m_radi_temp_ok
	Boolean indicating that temperature dependence of hydrodynamic radius is current. More...

bool	m_radi_conc_ok
	Flag to indicate that the hydrodynamic radius is current is current wrt the concentration. More...

bool	m_diff_mix_ok
	Boolean indicating that mixture diffusion coeffs are current. More...

bool	m_diff_temp_ok
	Boolean indicating that binary diffusion coeffs are current. More...

bool	m_lambda_temp_ok
	Flag to indicate that the pure species conductivities are current wrt the temperature. More...

bool	m_lambda_mix_ok
	Boolean indicating that mixture conductivity is current. More...

int	m_mode
	Mode indicator for transport models – currently unused. More...

bool	m_debug
	Debugging flags. Turn on to get debugging information. More...

Friends
class	TransportFactory

Additional Inherited Members
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 LiquidTransport implements models for transport properties for liquid phases.

Attention: This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

Deprecated:: To be removed after Cantera 2.4

Liquid Transport is set up with some flexibility in this class. Transport properties like viscosity and thermal conductivity are allowed flexibility within the constraints of the LiquidTransportProperty and LiquidTransportInteractions classes. For species diffusion, the LiquidTransport class focuses on the Stefan-Maxwell equation to determine the diffusion velocities. Other options for liquid diffusion include solvent- dominated diffusion, and a class SolventTransport should be forthcoming.

The class LiquidTransport has several roles.

It brings together the individual species transport properties, expressed as subclasses of LTPspecies (Liquid Transport Properties of Species) through LiquidTransportData, with models for the composition dependence of liquid transport properties expressed as subclasses of LiquidTranInteraction (mixing rules) through LiquidTransportParams. Calculating mixture properties generally consists of calling the getMixTansProp member of LiquidTranInteraction by passing a vector of LTPSpecies
It calculates the bulk velocity \( \vec{v} \) and individual species diffusion velocities, \( \vec{V_i} \) using the Stefan-Maxwell equations. It is possible to set a flag to calculate relative to a mass- averaged bulk velocity, relative to a mole-averaged bulk velocity or relative to a single species velocity using the <velocityBasis basis="mass">, <velocityBasis basis="mass">, or <velocityBasis basis="Cl-"> keyword. Mass-averaged velocities are the default for which the diffusion velocities satisfy
\[ \sum_{i} Y_i \vec{V_i} = 0 \]
for mass fraction \( Y_i \). For mole-averaged velocities
\[ \sum_{i} X_i \vec{V_i} = 0 \]
for mole fraction \( X_i \). or
\[ \vec{V_i} = 0 \]
for reference species \( i \).
It provides access to a number of derived quantities related to transport properties as described in the various methods below.

Within LiquidTransport, the state is presumed to be defined in terms of the species mole fraction, temperature and pressure. Charged species are expected and quantities like the electric current are computed based on a combined electrochemical potential.

Definition at line 78 of file LiquidTransport.h.

Member Typedef Documentation

◆ LTPvector

typedef std::vector<LTPspecies*> LTPvector

private

Type def for LTPvector equating it with a vector of pointers to LTPspecies.

Definition at line 811 of file LiquidTransport.h.

Constructor & Destructor Documentation

◆ LiquidTransport()

LiquidTransport	(	thermo_t *	thermo = `0`,
		int	ndim = `1`
	)

Default constructor.

This requires call to initLiquid(LiquidTransportParams& tr) after filling LiquidTransportParams to complete instantiation. The filling of LiquidTransportParams is currently carried out in the TransportFactory class, but might be moved at some point.

Parameters

thermo	ThermoPhase object holding species information.
ndim	Number of spatial dimensions.

Definition at line 16 of file LiquidTransport.cpp.

References Cantera::warn_deprecated().

Member Function Documentation

◆ initLiquid()

bool initLiquid ( LiquidTransportParams & tr )

virtual

Initialize the transport object.

Here we change all of the internal dimensions to be sufficient. We get the object ready to do property evaluations. A lot of the input required to do property evaluations is contained in the LiquidTransportParams class that is filled in TransportFactory.

Parameters

tr	Transport parameters for all of the species in the phase.

Reimplemented from Transport.

Definition at line 87 of file LiquidTransport.cpp.

◆ 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.

Definition at line 108 of file LiquidTransport.h.

◆ viscosity()

doublereal viscosity ( )

virtual

Returns the viscosity of the solution.

The viscosity calculation is handled by subclasses of LiquidTranInteraction as specified in the input file. These in turn employ subclasses of LTPspecies to determine the individual species viscosities.

Reimplemented from Transport.

Definition at line 248 of file LiquidTransport.cpp.

References LiquidTranInteraction::getMixTransProp(), LiquidTransport::m_visc_mix_ok, LiquidTransport::m_viscmix, LiquidTransport::m_viscMixModel, LiquidTransport::m_viscTempDep_Ns, LiquidTransport::update_C(), and LiquidTransport::update_T().

◆ getSpeciesViscosities()

void getSpeciesViscosities ( doublereal *const visc )

virtual

Returns the pure species viscosities for all species.

The pure species viscosities are evaluated using the appropriate subclasses of LTPspecies as specified in the input file.

Parameters

visc	array of length "number of species" to hold returned viscosities.

Reimplemented from Transport.

Definition at line 260 of file LiquidTransport.cpp.

References LiquidTransport::m_visc_temp_ok, LiquidTransport::m_viscSpecies, LiquidTransport::update_T(), and LiquidTransport::updateViscosity_T().

◆ ionConductivity()

doublereal ionConductivity ( )

virtual

Returns the ionic conductivity of the solution.

The ionic conductivity calculation is handled by subclasses of LiquidTranInteraction as specified in the input file. These in turn employ subclasses of LTPspecies to determine the individual species ionic conductivities.

Reimplemented from Transport.

Definition at line 269 of file LiquidTransport.cpp.

References LiquidTranInteraction::getMixTransProp(), LiquidTransport::m_ionCond_mix_ok, LiquidTransport::m_ionCondmix, LiquidTransport::m_ionCondMixModel, LiquidTransport::m_ionCondTempDep_Ns, LiquidTransport::update_C(), and LiquidTransport::update_T().

◆ getSpeciesIonConductivity()

void getSpeciesIonConductivity ( doublereal *const ionCond )

virtual

Returns the pure species ionic conductivities for all species.

The pure species ionic conductivities are evaluated using the appropriate subclasses of LTPspecies as specified in the input file.

Parameters

ionCond Array of length "number of species" to hold returned ionic conductivities.

Reimplemented from Transport.

Definition at line 281 of file LiquidTransport.cpp.

References LiquidTransport::m_ionCond_temp_ok, LiquidTransport::m_ionCondSpecies, LiquidTransport::update_T(), and LiquidTransport::updateIonConductivity_T().

◆ mobilityRatio()

void mobilityRatio ( doublereal * mobRat )

virtual

Returns the pointer to the mobility ratios of the binary combinations of the transported species for the solution Has size of the number of binary interactions = nsp*nsp.

The mobility ratio calculation is handled by subclasses of LiquidTranInteraction as specified in the input file. These in turn employ subclasses of LTPspecies to determine the mobility ratios in the pure species.

Parameters

mobRat Vector of mobility ratios

Reimplemented from Transport.

Definition at line 290 of file LiquidTransport.cpp.

References LiquidTransport::m_mobRat_mix_ok, LiquidTransport::m_mobRatMix, LiquidTransport::m_mobRatMixModel, LiquidTransport::m_mobRatTempDep_Ns, Transport::m_nsp, LiquidTransport::m_nsp2, LiquidTransport::update_C(), and LiquidTransport::update_T().

◆ getSpeciesMobilityRatio()

void getSpeciesMobilityRatio ( doublereal ** mobRat )

virtual

Returns a double pointer to the mobility ratios of the transported species in each pure species phase.

Has size of the number of binary interactions by the number of species (nsp*nsp X nsp). The pure species mobility ratios are evaluated using the appropriate subclasses of LTPspecies as specified in the input file.

Parameters

mobRat array of length "number of species" to hold returned mobility ratios.

Reimplemented from Transport.

Definition at line 310 of file LiquidTransport.cpp.

References LiquidTransport::m_mobRat_temp_ok, LiquidTransport::m_mobRatSpecies, Transport::m_nsp, LiquidTransport::m_nsp2, LiquidTransport::update_T(), and LiquidTransport::updateMobilityRatio_T().

◆ selfDiffusion()

void selfDiffusion ( doublereal *const selfDiff )

virtual

Returns the self diffusion coefficients of the species in the phase.

Has size of nsp(coeffs)

The self diffusion coefficient is the diffusion coefficient of a tracer species at the current temperature and composition of the species. Therefore, the dilute limit of transport is assumed for the tracer species. The effective formula may be calculated from the Stefan-Maxwell formulation by adding another row for the tracer species, assigning all D's to be equal to the respective species D's, and then taking the limit as the tracer species mole fraction goes to zero. The corresponding flux equation for the tracer species k in units of kmol m-2 s-1 is.

\[ J_k = - D^{sd}_k \frac{C_k}{R T} \nabla \mu_k \]

The derivative is taken at constant T and P.

The self diffusion calculation is handled by subclasses of LiquidTranInteraction as specified in the input file. These in turn employ subclasses of LTPspecies to determine the individual species self diffusion coeffs.

Parameters

selfDiff Vector of self-diffusion coefficients. Length = number of species in phase. units = m**2 s-1

Reimplemented from Transport.

Definition at line 323 of file LiquidTransport.cpp.

References Transport::m_nsp, LiquidTransport::m_selfDiff_mix_ok, LiquidTransport::m_selfDiffMix, LiquidTransport::m_selfDiffMixModel, LiquidTransport::m_selfDiffTempDep_Ns, LiquidTransport::update_C(), and LiquidTransport::update_T().

◆ getSpeciesSelfDiffusion()

void getSpeciesSelfDiffusion ( doublereal ** selfDiff )

virtual

Returns the self diffusion coefficients in the pure species phases.

Has size of nsp(coeffs) x nsp(phases)

The pure species molar volumes are evaluated using the appropriate subclasses of LTPspecies as specified in the input file.

Parameters

selfDiff array of length "number of species" to hold returned self diffusion coeffs.

Reimplemented from Transport.

Definition at line 337 of file LiquidTransport.cpp.

References Transport::m_nsp, LiquidTransport::m_selfDiff_temp_ok, LiquidTransport::m_selfDiffSpecies, LiquidTransport::update_T(), and LiquidTransport::updateSelfDiffusion_T().

◆ getSpeciesHydrodynamicRadius()

void getSpeciesHydrodynamicRadius ( doublereal *const radius )

virtual

Returns the hydrodynamic radius for all species.

The species hydrodynamic radii are evaluated using the appropriate subclasses of LTPspecies as specified in the input file.

Parameters

radius array of length "number of species" to hold returned radii.

Definition at line 350 of file LiquidTransport.cpp.

References LiquidTransport::m_hydrodynamic_radius, LiquidTransport::m_radi_temp_ok, LiquidTransport::update_T(), and LiquidTransport::updateHydrodynamicRadius_T().

◆ getBinaryDiffCoeffs()

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

virtual

Returns the binary diffusion coefficients.

The binary diffusion coefficients are specified in the input file through the LiquidTransportInteractions class. These are the binary interaction coefficients employed in the Stefan-Maxwell equation.

Parameters

ld	number of species in system
d	vector of binary diffusion coefficients. units = m2 s-1. length = ld*ld = (number of species)^2

Reimplemented from Transport.

Definition at line 377 of file LiquidTransport.cpp.

References LiquidTransport::m_bdiff, LiquidTransport::m_diff_temp_ok, Transport::m_nsp, LiquidTransport::update_T(), and LiquidTransport::updateDiff_T().

◆ getMixDiffCoeffs()

void getMixDiffCoeffs ( doublereal *const d )

virtual

Get the Mixture diffusion coefficients.

The mixture diffusion coefficients are not well defined in the context of LiquidTransport because the Stefan Maxwell equation is solved. Here the mixture diffusion coefficients are defined according to Ficks law:

\[ X_i \vec{V_i} = -D_i \nabla X_i. \]

Solving Ficks Law for \( D_i \) gives a mixture diffusion coefficient

\[ D_i = - X_i \vec{V_i} / ( \nabla X_i ). \]

If \( \nabla X_i = 0 \) this is undefined and the nonsensical value -1 is returned.

Note that this evaluation of \( \vec{V_i} \) requires a solve of the Stefan Maxwell equation making this determination of the mixture averaged diffusion coefficients a slow method for obtaining diffusion coefficients.

Also note that the Stefan Maxwell solve will be based upon the thermodynamic state (including gradients) most recently set. Gradients can be set specifically using set_Grad_V, set_Grad_X and set_Grad_T or through calls to getSpeciesFluxes, getSpeciesFluxesES, getSpeciesVdiff, getSpeciesVdiffES, etc.

Parameters

d	vector of mixture diffusion coefficients. units = m2 s-1. length = number of species

Reimplemented from Transport.

Definition at line 557 of file LiquidTransport.cpp.

References LiquidTransport::m_Grad_X, LiquidTransport::m_molefracs, Transport::m_nDim, Transport::m_nsp, LiquidTransport::m_Vdiff, and LiquidTransport::stefan_maxwell_solve().

Referenced by LiquidTransport::getFluidMobilities(), and LiquidTransport::getMobilities().

◆ getThermalDiffCoeffs()

void getThermalDiffCoeffs ( doublereal *const dt )

virtual

Return the thermal diffusion coefficients.

These are all zero for this simple implementation

Parameters

dt	thermal diffusion coefficients

Reimplemented from Transport.

Definition at line 370 of file LiquidTransport.cpp.

References Transport::m_nsp.

◆ thermalConductivity()

doublereal thermalConductivity ( )

virtual

Return the thermal conductivity of the solution.

The thermal conductivity calculation is handled by subclasses of LiquidTranInteraction as specified in the input file. These in turn employ subclasses of LTPspecies to determine the individual species thermal conductivities.

Reimplemented from Transport.

Definition at line 359 of file LiquidTransport.cpp.

References LiquidTranInteraction::getMixTransProp(), LiquidTransport::m_cond_mix_ok, LiquidTransport::m_lambda, LiquidTransport::m_lambda_mix_ok, LiquidTransport::m_lambdaMixModel, LiquidTransport::m_lambdaTempDep_Ns, LiquidTransport::update_C(), and LiquidTransport::update_T().

◆ getMobilities()

void getMobilities ( doublereal *const mobil_e )

virtual

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

The electrical mobilities are not well defined in the context of LiquidTransport because the Stefan Maxwell equation is solved. Here the electrical mobilities are calculated from the mixture-averaged diffusion coefficients through a call to getMixDiffCoeffs() using the Einstein relation

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

Note that this call to getMixDiffCoeffs() requires a solve of the Stefan Maxwell equation making this determination of the mixture averaged diffusion coefficients a slow method for obtaining diffusion coefficients.

Also note that the Stefan Maxwell solve will be based upon the thermodynamic state (including gradients) most recently set. Gradients can be set specifically using set_Grad_V, set_Grad_X and set_Grad_T or through calls to getSpeciesFluxes, getSpeciesFluxesES, getSpeciesVdiff, getSpeciesVdiffES, etc.

Parameters

mobil_e Returns the electrical 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 397 of file LiquidTransport.cpp.

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

◆ getFluidMobilities()

void getFluidMobilities ( doublereal *const mobil_f )

virtual

Get the fluid mobilities (s kmol/kg).

The fluid mobilities are not well defined in the context of LiquidTransport because the Stefan Maxwell equation is solved. Here the fluid mobilities are calculated from the mixture-averaged diffusion coefficients through a call to getMixDiffCoeffs() using the Einstein relation

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

Note that this call to getMixDiffCoeffs() requires a solve of the Stefan Maxwell equation making this determination of the mixture averaged diffusion coefficients a slow method for obtaining diffusion coefficients.

Also note that the Stefan Maxwell solve will be based upon the thermodynamic state (including gradients) most recently set. Gradients can be set specifically using set_Grad_V, set_Grad_X and set_Grad_T or through calls to getSpeciesFluxes, getSpeciesFluxesES, getSpeciesVdiff, getSpeciesVdiffES, etc.

Parameters

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

Reimplemented from Transport.

Definition at line 406 of file LiquidTransport.cpp.

References Cantera::GasConstant, LiquidTransport::getMixDiffCoeffs(), Transport::m_nsp, LiquidTransport::m_spwork, and LiquidTransport::m_temp.

◆ set_Grad_V()

void set_Grad_V ( const doublereal *const grad_V )

virtual

Specify the value of the gradient of the voltage.

Parameters

grad_V Gradient of the voltage (length num dimensions);

Definition at line 422 of file LiquidTransport.cpp.

References LiquidTransport::m_Grad_V, and Transport::m_nDim.

Referenced by LiquidTransport::getElectricConduct(), LiquidTransport::getElectricCurrent(), LiquidTransport::getSpeciesFluxesES(), and LiquidTransport::getSpeciesVdiffES().

◆ set_Grad_T()

void set_Grad_T ( const doublereal *const grad_T )

virtual

Specify the value of the gradient of the temperature.

Parameters

grad_T Gradient of the temperature (length num dimensions);

Definition at line 415 of file LiquidTransport.cpp.

References LiquidTransport::m_Grad_T, and Transport::m_nDim.

Referenced by LiquidTransport::getElectricConduct(), LiquidTransport::getElectricCurrent(), LiquidTransport::getSpeciesFluxes(), LiquidTransport::getSpeciesFluxesES(), LiquidTransport::getSpeciesVdiff(), and LiquidTransport::getSpeciesVdiffES().

◆ set_Grad_X()

void set_Grad_X ( const doublereal *const grad_X )

virtual

Specify the value of the gradient of the MoleFractions.

Parameters

grad_X Gradient of the mole fractions(length nsp * num dimensions);

Definition at line 429 of file LiquidTransport.cpp.

References LiquidTransport::m_Grad_X, Transport::m_nDim, and Transport::m_nsp.

Referenced by LiquidTransport::getElectricConduct(), LiquidTransport::getElectricCurrent(), LiquidTransport::getSpeciesFluxes(), LiquidTransport::getSpeciesFluxesES(), LiquidTransport::getSpeciesVdiff(), and LiquidTransport::getSpeciesVdiffES().

◆ getElectricConduct()

doublereal getElectricConduct ( )

virtual

Compute the mixture electrical conductivity from the Stefan-Maxwell equation.

To compute the mixture electrical conductance, the Stefan Maxwell equation is solved for zero species gradients and for unit potential gradient, \( \nabla V \). The species fluxes are converted to current by summing over the charge-weighted fluxes according to

\[ \vec{i} = \sum_{i} z_i F \rho \vec{V_i} / W_i \]

where \( z_i \) is the charge on species i, \( F \) is Faraday's constant, \( \rho \) is the density, \( W_i \) is the molecular mass of species i. The conductance, \( \kappa \) is obtained from

\[ \kappa = \vec{i} / \nabla V. \]

Reimplemented from Transport.

Definition at line 437 of file LiquidTransport.cpp.

References LiquidTransport::getSpeciesFluxesExt(), LiquidTransport::m_chargeSpecies, LiquidTransport::m_mw, Transport::m_nDim, Transport::m_nsp, LiquidTransport::set_Grad_T(), LiquidTransport::set_Grad_V(), and LiquidTransport::set_Grad_X().

◆ getElectricCurrent()

void getElectricCurrent	(	int	ndim,
		const doublereal *	grad_T,
		int	ldx,
		const doublereal *	grad_X,
		int	ldf,
		const doublereal *	grad_V,
		doublereal *	current
	)

virtual

Compute the electric current density in A/m^2.

The electric current is computed first by computing the species diffusive fluxes using the Stefan Maxwell solution and then the current, \( \vec{i} \) by summing over the charge-weighted fluxes according to

\[ \vec{i} = \sum_{i} z_i F \rho \vec{V_i} / W_i \]

where \( z_i \) is the charge on species i, \( F \) is Faraday's constant, \( \rho \) is the density, \( W_i \) is the molecular mass of species i.

Parameters

ndim	The number of spatial dimensions (1, 2, or 3).
grad_T	The temperature gradient (ignored in this model).
ldx	Leading dimension of the grad_X array.
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 grad_V and current vectors.
grad_V	The electrostatic potential gradient.
current	The electric current in A/m^2.

Reimplemented from Transport.

Definition at line 464 of file LiquidTransport.cpp.

References LiquidTransport::getSpeciesFluxesExt(), LiquidTransport::m_chargeSpecies, LiquidTransport::m_mw, Transport::m_nDim, Transport::m_nsp, LiquidTransport::set_Grad_T(), LiquidTransport::set_Grad_V(), and LiquidTransport::set_Grad_X().

◆ getSpeciesVdiff()

void getSpeciesVdiff	(	size_t	ndim,
		const doublereal *	grad_T,
		int	ldx,
		const doublereal *	grad_X,
		int	ldf,
		doublereal *	Vdiff
	)

virtual

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

The average velocity can be computed on a mole-weighted or mass-weighted basis, or the diffusion velocities may be specified as relative to a specific species (i.e. a solvent) all according to the velocityBasis input parameter.

Units for the returned velocities are m 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)
Vdiff	Output of the diffusive velocities. Flat vector with the m_nsp in the inner loop. length = ldx * ndim

Reimplemented from Transport.

Definition at line 489 of file LiquidTransport.cpp.

References LiquidTransport::getSpeciesVdiffExt(), LiquidTransport::set_Grad_T(), and LiquidTransport::set_Grad_X().

◆ getSpeciesVdiffES()

void getSpeciesVdiffES	(	size_t	ndim,
		const doublereal *	grad_T,
		int	ldx,
		const doublereal *	grad_X,
		int	ldf,
		const doublereal *	grad_Phi,
		doublereal *	Vdiff
	)

virtual

Get the species diffusive velocities wrt to the averaged velocity, given the gradients in mole fraction, temperature and electrostatic potential.

The average velocity can be computed on a mole-weighted or mass-weighted basis, or the diffusion velocities may be specified as relative to a specific species (i.e. a solvent) all according to the velocityBasis input parameter.

Units for the returned velocities are m 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)
grad_Phi	Gradients of the electrostatic potential (length = ndim)
Vdiff	Output of the species diffusion velocities. Flat vector with the m_nsp in the inner loop. length = ldx * ndim

Reimplemented from Transport.

Definition at line 499 of file LiquidTransport.cpp.

References LiquidTransport::getSpeciesVdiffExt(), LiquidTransport::set_Grad_T(), LiquidTransport::set_Grad_V(), and LiquidTransport::set_Grad_X().

◆ 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

Return the species diffusive mass fluxes wrt to the averaged velocity in [kmol/m^2/s].

The diffusive mass flux of species k [kmol/m^2/s] is computed using the Stefan-Maxwell equation

\[ X_i \nabla \mu_i = RT \sum_i \frac{X_i X_j}{D_{ij}} ( \vec{V}_j - \vec{V}_i ) \]

to determine the diffusion velocity and

\[ \vec{N}_i = C_T X_i \vec{V}_i \]

to determine the diffusion flux. Here \( C_T \) is the total concentration of the mixture [kmol/m^3], \( D_{ij} \) are the Stefa- Maxwell interaction parameters in [m^2/s], \( \vec{V}_{i} \) is the diffusion velocity of species i, \( \mu_i \) is the electrochemical potential of species i.

Note that for this method, there is no argument for the gradient of the electric potential (voltage). Electric potential gradients can be set with set_Grad_V() or method getSpeciesFluxesES() can be called.x

The diffusion velocity is relative to an average velocity that can be computed on a mole-weighted or mass-weighted basis, or the diffusion velocities may be specified as relative to a specific species (i.e. a solvent) all according to the velocityBasis input parameter.

Parameters

ndim	The number of spatial dimensions (1, 2, or 3).
grad_T	The temperature gradient (ignored in this model). (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 513 of file LiquidTransport.cpp.

References LiquidTransport::getSpeciesFluxesExt(), LiquidTransport::set_Grad_T(), and LiquidTransport::set_Grad_X().

◆ getSpeciesFluxesES()

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
	)

virtual

Return the species diffusive mass fluxes wrt to the averaged velocity in [kmol/m^2/s].

The diffusive mass flux of species k is computed using the Stefan- Maxwell equation

\[ X_i \nabla \mu_i = RT \sum_i \frac{X_i X_j}{D_{ij}} ( \vec{V}_j - \vec{V}_i ) \]

to determine the diffusion velocity and

\[ \vec{N}_i = C_T X_i \vec{V}_i \]

to determine the diffusion flux. Here \( C_T \) is the total concentration of the mixture [kmol/m^3], \( D_{ij} \) are the Stefa- Maxwell interaction parameters in [m^2/s], \( \vec{V}_{i} \) is the diffusion velocity of species i, \( \mu_i \) is the electrochemical potential of species i.

The diffusion velocity is relative to an average velocity that can be computed on a mole-weighted or mass-weighted basis, or the diffusion velocities may be specified as relative to a specific species (i.e. a solvent) all according to the velocityBasis input parameter.

Parameters

ndim	The number of spatial dimensions (1, 2, or 3).
grad_T	The temperature gradient (ignored in this model). (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)
grad_Phi	Gradients of the electrostatic potential. length = ndim
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 523 of file LiquidTransport.cpp.

References LiquidTransport::getSpeciesFluxesExt(), LiquidTransport::set_Grad_T(), LiquidTransport::set_Grad_V(), and LiquidTransport::set_Grad_X().

◆ getSpeciesVdiffExt()

void getSpeciesVdiffExt	(	size_t	ldf,
		doublereal *	Vdiff
	)

virtual

Return the species diffusive velocities relative to the averaged velocity.

This method acts similarly to getSpeciesVdiffES() but requires all gradients to be preset using methods set_Grad_X(), set_Grad_V(), set_Grad_T(). See the documentation of getSpeciesVdiffES() for details.

Parameters

ldf	Leading dimension of the Vdiff array.
Vdiff	Output of the diffusive velocities. Flat vector with the m_nsp in the inner loop. length = ldx * ndim

Definition at line 537 of file LiquidTransport.cpp.

References Transport::m_nDim, Transport::m_nsp, LiquidTransport::m_Vdiff, and LiquidTransport::stefan_maxwell_solve().

Referenced by LiquidTransport::getSpeciesVdiff(), and LiquidTransport::getSpeciesVdiffES().

◆ getSpeciesFluxesExt()

void getSpeciesFluxesExt	(	size_t	ldf,
		doublereal *	fluxes
	)

virtual

Return the species diffusive fluxes relative to the averaged velocity.

This method acts similarly to getSpeciesFluxesES() but requires all gradients to be preset using methods set_Grad_X(), set_Grad_V(), set_Grad_T(). See the documentation of getSpeciesFluxesES() for details.

units = kg/m2/s

Parameters

ldf	Leading dimension of the Vdiff array.
fluxes	Output of the diffusive fluxes. Flat vector with the m_nsp in the inner loop. length = ldx * ndim

Definition at line 547 of file LiquidTransport.cpp.

References LiquidTransport::m_flux, Transport::m_nDim, Transport::m_nsp, and LiquidTransport::stefan_maxwell_solve().

Referenced by LiquidTransport::getElectricConduct(), LiquidTransport::getElectricCurrent(), LiquidTransport::getSpeciesFluxes(), and LiquidTransport::getSpeciesFluxesES().

◆ update_T()

bool update_T ( )

protectedvirtual

Returns true if temperature has changed, in which case flags are set to recompute transport properties.

This is called whenever a transport property is requested. The first task is to check whether the temperature has changed since the last call to update_T(). If it hasn't then an immediate return is carried out.

Note this should be a lightweight function since it's part of all of the interfaces.

Returns: true if the temperature has changed, and false otherwise

Definition at line 573 of file LiquidTransport.cpp.

Referenced by LiquidTransport::getBinaryDiffCoeffs(), LiquidTransport::getSpeciesHydrodynamicRadius(), LiquidTransport::getSpeciesIonConductivity(), LiquidTransport::getSpeciesMobilityRatio(), LiquidTransport::getSpeciesSelfDiffusion(), LiquidTransport::getSpeciesViscosities(), LiquidTransport::ionConductivity(), LiquidTransport::mobilityRatio(), LiquidTransport::selfDiffusion(), LiquidTransport::thermalConductivity(), and LiquidTransport::viscosity().

◆ update_C()

bool update_C ( )

protectedvirtual

Returns true if mixture composition has changed, in which case flags are set to recompute transport properties.

This is called for every interface call to check whether the concentrations have changed. Concentrations change whenever the pressure or the mole fraction has changed. If it has changed, the recalculations should be done.

Note this should be a lightweight function since it's part of all of the interfaces.

Returns: true if the mixture composition has changed, and false otherwise.

Definition at line 616 of file LiquidTransport.cpp.

Referenced by LiquidTransport::ionConductivity(), LiquidTransport::mobilityRatio(), LiquidTransport::selfDiffusion(), LiquidTransport::thermalConductivity(), and LiquidTransport::viscosity().

◆ update_Grad_lnAC()

void update_Grad_lnAC ( )

protectedvirtual

Updates the internal value of the gradient of the logarithm of the activity, which is used in the gradient of the chemical potential.

Evaluate the gradients of the activity as they alter the diffusion coefficient.

The gradient of the chemical potential can be written in terms of gradient of the logarithm of the mole fraction times a correction associated with the gradient of the activity coefficient relative to that of the mole fraction. Specifically, the gradients of the logarithms of each are involved according to the formula

\[ \nabla \mu_k = RT \left[ \nabla ( \ln X_k ) + \nabla ( \ln \gamma_k ) \right] = RT \left[ \nabla ( \ln a_k ) \right] \]

The gradient in the activity coefficient requires the use of ThermoPhase getdlnActCoeff that calculates its change based on a change in the state (i.e. temperature and composition of each species) which was first implemented in MargulesVPSSTP.cpp (LiquidTransport.h doxygen)

Definition at line 756 of file LiquidTransport.cpp.

References ThermoPhase::getdlnActCoeffds(), LiquidTransport::m_Grad_lnAC, LiquidTransport::m_Grad_T, LiquidTransport::m_Grad_X, LiquidTransport::m_molefracs, Transport::m_nDim, Transport::m_nsp, and Transport::m_thermo.

◆ stefan_maxwell_solve()

void stefan_maxwell_solve ( )

protected

Solve the Stefan-Maxwell equations for the diffusive fluxes.

The diffusive mass flux of species k is computed using the Stefan-Maxwell equation

\[ X_i \nabla \mu_i = RT \sum_i \frac{X_i X_j}{D_{ij}} ( \vec{V}_j - \vec{V}_i ) \]

to determine the diffusion velocity and

\[ \vec{N}_i = C_T X_i \vec{V}_i \]

to determine the diffusion flux. Here \( C_T \) is the total concentration of the mixture [kmol/m^3], \( D_{ij} \) are the Stefa- Maxwell interaction parameters in [m^2/s], \( \vec{V}_{i} \) is the diffusion velocity of species i, \( \mu_i \) is the electrochemical potential of species i.

The diffusion velocity is relative to an average velocity that can be computed on a mole-weighted or mass-weighted basis, or the diffusion velocities may be specified as relative to a specific species (i.e. a solvent) all according to the velocityBasis input parameter.

The gradient in the activity coefficient requires the use of ThermoPhase getdlnActCoeff that calculates its change based on a change in the state i.e. temperature and composition of each species. First implemented in MargulesVPSSTP.cpp.

One of the Stefan Maxwell equations is replaced by the appropriate definition of the mass-averaged velocity, the mole-averaged velocity or the specification that velocities are relative to that of one species.

Definition at line 772 of file LiquidTransport.cpp.

References LiquidTransport::m_A, LiquidTransport::m_B, Transport::m_nDim, Transport::m_nsp, and DenseMatrix::resize().

Referenced by LiquidTransport::getMixDiffCoeffs(), LiquidTransport::getSpeciesFluxesExt(), and LiquidTransport::getSpeciesVdiffExt().

◆ updateViscosity_T()

void updateViscosity_T ( )

protected

Updates the array of pure species viscosities internally.

The flag m_visc_ok is set to true.

Note that for viscosity, a positive activation energy corresponds to the typical case of a positive argument to the exponential so that the Arrhenius expression is

\[ \mu = A T^n \exp( + E / R T ) \]

Definition at line 687 of file LiquidTransport.cpp.

References Transport::m_nsp, LiquidTransport::m_visc_mix_ok, LiquidTransport::m_visc_temp_ok, LiquidTransport::m_viscSpecies, and LiquidTransport::m_viscTempDep_Ns.

Referenced by LiquidTransport::getSpeciesViscosities().

◆ updateIonConductivity_T()

void updateIonConductivity_T ( )

protected

Update the temperature-dependent ionic conductivity terms for each species internally.

The flag m_ionCond_temp_ok is set to true.

Definition at line 701 of file LiquidTransport.cpp.

References LiquidTransport::m_ionCond_mix_ok, LiquidTransport::m_ionCond_temp_ok, LiquidTransport::m_ionCondSpecies, LiquidTransport::m_ionCondTempDep_Ns, and Transport::m_nsp.

Referenced by LiquidTransport::getSpeciesIonConductivity().

◆ updateMobilityRatio_T()

void updateMobilityRatio_T ( )

protected

Updates the array of pure species mobility ratios internally.

The flag m_mobRat_ok is set to true.

Definition at line 715 of file LiquidTransport.cpp.

References LiquidTransport::m_mobRat_mix_ok, LiquidTransport::m_mobRat_temp_ok, LiquidTransport::m_mobRatSpecies, LiquidTransport::m_mobRatTempDep_Ns, Transport::m_nsp, and LiquidTransport::m_nsp2.

Referenced by LiquidTransport::getSpeciesMobilityRatio().

◆ updateSelfDiffusion_T()

void updateSelfDiffusion_T ( )

protected

Updates the array of pure species self diffusion coeffs internally.

The flag m_selfDiff_ok is set to true.

Definition at line 731 of file LiquidTransport.cpp.

References Transport::m_nsp, LiquidTransport::m_nsp2, LiquidTransport::m_selfDiff_mix_ok, LiquidTransport::m_selfDiff_temp_ok, LiquidTransport::m_selfDiffSpecies, and LiquidTransport::m_selfDiffTempDep_Ns.

Referenced by LiquidTransport::getSpeciesSelfDiffusion().

◆ updateHydrodynamicRadius_T()

void updateHydrodynamicRadius_T ( )

protected

Update the temperature-dependent hydrodynamic radius terms for each species internally.

The flag m_radi_temp_ok is set to true.

Definition at line 747 of file LiquidTransport.cpp.

References LiquidTransport::m_hydrodynamic_radius, Transport::m_nsp, LiquidTransport::m_radi_mix_ok, LiquidTransport::m_radi_temp_ok, and LiquidTransport::m_radiusTempDep_Ns.

Referenced by LiquidTransport::getSpeciesHydrodynamicRadius().

◆ updateCond_T()

void updateCond_T ( )

protected

Update the temperature-dependent parts of the mixture-averaged thermal conductivity internally.

Definition at line 666 of file LiquidTransport.cpp.

References LiquidTransport::m_lambda_mix_ok, LiquidTransport::m_lambda_temp_ok, LiquidTransport::m_lambdaSpecies, LiquidTransport::m_lambdaTempDep_Ns, and Transport::m_nsp.

◆ updateViscosities_C()

void updateViscosities_C ( )

protected

Update the concentration parts of the viscosities.

Internal routine is run whenever the update_boolean m_visc_conc_ok is false. Currently there is no concentration dependence for the pure species viscosities.

Definition at line 682 of file LiquidTransport.cpp.

References LiquidTransport::m_visc_conc_ok.

◆ updateIonConductivity_C()

void updateIonConductivity_C ( )

protected

Update the concentration parts of the ionic conductivity.

Internal routine is run whenever the update_boolean m_ionCond_conc_ok is false. Currently there is no concentration dependence for the pure species ionic conductivity.

Definition at line 696 of file LiquidTransport.cpp.

References LiquidTransport::m_ionCond_conc_ok.

◆ updateMobilityRatio_C()

void updateMobilityRatio_C ( )

protected

Update the concentration parts of the mobility ratio.

Internal routine is run whenever the update_boolean m_mobRat_conc_ok is false. Currently there is no concentration dependence for the pure species mobility ratio.

Definition at line 710 of file LiquidTransport.cpp.

References LiquidTransport::m_mobRat_conc_ok.

◆ updateSelfDiffusion_C()

void updateSelfDiffusion_C ( )

protected

Update the concentration parts of the self diffusion.

Internal routine is run whenever the update_boolean m_selfDiff_conc_ok is false. Currently there is no concentration dependence for the pure species self diffusion.

Definition at line 726 of file LiquidTransport.cpp.

References LiquidTransport::m_selfDiff_conc_ok.

◆ updateHydrodynamicRadius_C()

void updateHydrodynamicRadius_C ( )

protected

Update the concentration dependence of the hydrodynamic radius.

Internal routine is run whenever the update_boolean m_radi_conc_ok is false. Currently there is no concentration dependence for the hydrodynamic radius.

Definition at line 742 of file LiquidTransport.cpp.

References LiquidTransport::m_radi_conc_ok.

◆ updateDiff_T()

void updateDiff_T ( )

protected

Update the binary Stefan-Maxwell diffusion coefficients wrt T using calls to the appropriate LTPspecies subclass.

Definition at line 675 of file LiquidTransport.cpp.

References LiquidTransport::m_bdiff, LiquidTransport::m_diff_mix_ok, LiquidTransport::m_diff_temp_ok, and LiquidTransport::m_diffMixModel.

Referenced by LiquidTransport::getBinaryDiffCoeffs().

Member Data Documentation

◆ m_nsp2

size_t m_nsp2

private

Number of species squared.

Definition at line 766 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesMobilityRatio(), LiquidTransport::initLiquid(), LiquidTransport::mobilityRatio(), LiquidTransport::updateMobilityRatio_T(), and LiquidTransport::updateSelfDiffusion_T().

◆ m_mw

vector_fp m_mw

private

Local copy of the molecular weights of the species.

Length is equal to the number of species in the phase

Definition at line 772 of file LiquidTransport.h.

Referenced by LiquidTransport::getElectricConduct(), LiquidTransport::getElectricCurrent(), and LiquidTransport::initLiquid().

◆ m_viscTempDep_Ns

std::vector<LTPspecies*> m_viscTempDep_Ns

private

Viscosity for each species expressed as an appropriate subclass of LTPspecies.

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData().

Definition at line 781 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::updateViscosity_T(), and LiquidTransport::viscosity().

◆ m_viscMixModel

LiquidTranInteraction* m_viscMixModel

private

Viscosity of the mixture expressed as a subclass of LiquidTranInteraction.

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 790 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::viscosity().

◆ m_ionCondTempDep_Ns

std::vector<LTPspecies*> m_ionCondTempDep_Ns

private

Ionic conductivity for each species expressed as an appropriate subclass of LTPspecies.

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData().

Definition at line 799 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::ionConductivity(), and LiquidTransport::updateIonConductivity_T().

◆ m_ionCondMixModel

LiquidTranInteraction* m_ionCondMixModel

private

Ionic Conductivity of the mixture expressed as a subclass of LiquidTranInteraction.

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 808 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::ionConductivity().

◆ m_mobRatTempDep_Ns

std::vector<LTPvector> m_mobRatTempDep_Ns

private

Mobility ratio for the binary combinations of each species in each pure phase expressed as an appropriate subclass of LTPspecies.

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData().

Definition at line 820 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::mobilityRatio(), and LiquidTransport::updateMobilityRatio_T().

◆ m_mobRatMixModel

std::vector<LiquidTranInteraction*> m_mobRatMixModel

private

Mobility ratio for each binary combination of mobile species in the mixture expressed as a subclass of LiquidTranInteraction.

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 829 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::mobilityRatio().

◆ m_selfDiffTempDep_Ns

std::vector<LTPvector> m_selfDiffTempDep_Ns

private

Self Diffusion for each species in each pure species phase expressed as an appropriate subclass of LTPspecies.

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData().

Definition at line 838 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::selfDiffusion(), and LiquidTransport::updateSelfDiffusion_T().

◆ m_selfDiffMixModel

std::vector<LiquidTranInteraction*> m_selfDiffMixModel

private

Self Diffusion for each species in the mixture expressed as a subclass of LiquidTranInteraction.

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 847 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::selfDiffusion().

◆ m_lambdaTempDep_Ns

std::vector<LTPspecies*> m_lambdaTempDep_Ns

private

Thermal conductivity for each species expressed as an appropriate subclass of LTPspecies.

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData().

Definition at line 856 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::thermalConductivity(), and LiquidTransport::updateCond_T().

◆ m_lambdaMixModel

LiquidTranInteraction* m_lambdaMixModel

private

Thermal conductivity of the mixture expressed as a subclass of LiquidTranInteraction.

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 865 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::thermalConductivity().

◆ m_diffTempDep_Ns

std::vector<LTPspecies*> m_diffTempDep_Ns

private

(NOT USED IN LiquidTransport.) Diffusion coefficient model for each species expressed as an appropriate subclass of LTPspecies

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData().

Since the LiquidTransport class uses the Stefan-Maxwell equation to describe species diffusivity, the species-specific diffusivity is irrelevant.

Definition at line 879 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid().

◆ m_diffMixModel

LiquidTranInteraction* m_diffMixModel

private

Species diffusivity of the mixture expressed as a subclass of LiquidTranInteraction.

This will return an array of Stefan-Maxwell interaction parameters for use in the Stefan-Maxwell solution.

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 889 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::updateDiff_T().

◆ m_diff_Dij

DenseMatrix m_diff_Dij

private

Stefan-Maxwell diffusion coefficients.

Definition at line 892 of file LiquidTransport.h.

◆ m_radiusTempDep_Ns

std::vector<LTPspecies*> m_radiusTempDep_Ns

private

Hydrodynamic radius for each species expressed as an appropriate subclass of LTPspecies.

These subclasses of LTPspecies evaluate the species-specific transport properties according to the parameters parsed in TransportFactory::getLiquidSpeciesTransportData(). length = nsp

Definition at line 901 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::updateHydrodynamicRadius_T().

◆ m_radiusMixModel

LiquidTranInteraction* m_radiusMixModel

private

(Not used in LiquidTransport) Hydrodynamic radius of the mixture expressed as a subclass of LiquidTranInteraction

These subclasses of LiquidTranInteraction evaluate the mixture transport properties according to the parameters parsed in TransportFactory::getLiquidInteractionsTransportData().

Definition at line 910 of file LiquidTransport.h.

◆ m_hydrodynamic_radius

vector_fp m_hydrodynamic_radius

private

Species hydrodynamic radius.

Definition at line 913 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesHydrodynamicRadius(), LiquidTransport::initLiquid(), and LiquidTransport::updateHydrodynamicRadius_T().

◆ m_Grad_X

vector_fp m_Grad_X

private

Internal value of the gradient of the mole fraction vector.

Note, this is the only gradient value that can and perhaps should reflect the true state of the mole fractions in the application solution vector. In other words no cropping or massaging of the values to make sure they are above zero should occur. - developing ....

m_nsp is the number of species in the fluid k is the species index n is the dimensional index (x, y, or z). It has a length equal to m_nDim

m_Grad_X[n*m_nsp + k]

Definition at line 929 of file LiquidTransport.h.

Referenced by LiquidTransport::getMixDiffCoeffs(), LiquidTransport::initLiquid(), LiquidTransport::set_Grad_X(), and LiquidTransport::update_Grad_lnAC().

◆ m_Grad_lnAC

vector_fp m_Grad_lnAC

private

Gradient of the logarithm of the activity.

This quantity appears in the gradient of the chemical potential. It replaces the gradient of the mole fraction, and in this way serves to "modify" the diffusion coefficient.

\[ m\_Grad\_lnAC[k] = \nabla ( \ln X_k ) + \nabla ( \ln \gamma_k ) \]

k is the species index n is the dimensional index (x, y, or z). It has a length equal to m_nDim

m_Grad_X[n*m_nsp + k]

Definition at line 948 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::update_Grad_lnAC().

◆ m_Grad_T

vector_fp m_Grad_T

private

Internal value of the gradient of the Temperature vector.

Generally, if a transport property needs this in its evaluation it will look to this place to get it.

No internal property is precalculated based on gradients. Gradients are assumed to be freshly updated before every property call.

Definition at line 958 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::set_Grad_T(), and LiquidTransport::update_Grad_lnAC().

◆ m_Grad_P

vector_fp m_Grad_P

private

Internal value of the gradient of the Pressure vector.

Generally, if a transport property needs this in its evaluation it will look to this place to get it.

No internal property is precalculated based on gradients. Gradients are assumed to be freshly updated before every property call.

Definition at line 968 of file LiquidTransport.h.

◆ m_Grad_V

vector_fp m_Grad_V

private

Internal value of the gradient of the Electric Voltage.

Generally, if a transport property needs this in its evaluation it will look to this place to get it.

No internal property is precalculated based on gradients. Gradients are assumed to be freshly updated before every property call.

Definition at line 978 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::set_Grad_V().

◆ m_Grad_mu

vector_fp m_Grad_mu

private

Gradient of the electrochemical potential.

m_nsp is the number of species in the fluid. k is the species index. n is the dimensional index (x, y, or z)

\[ m\_Grad\_mu[n*m_nsp + k] \]

Definition at line 989 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid().

◆ m_bdiff

DenseMatrix m_bdiff

private

Array of Binary Diffusivities.

These are evaluated according to the subclass of LiquidTranInteraction stored in m_diffMixModel.

This has a size equal to nsp x nsp. It is a symmetric matrix. D_ii is the self diffusion coefficient. D_ii is not needed except for when there is one species in the mixture.

units m2/sec

Definition at line 1004 of file LiquidTransport.h.

Referenced by LiquidTransport::getBinaryDiffCoeffs(), LiquidTransport::initLiquid(), and LiquidTransport::updateDiff_T().

◆ m_viscSpecies

vector_fp m_viscSpecies

private

Internal value of the species viscosities.

Viscosity of the species evaluated using subclass of LTPspecies held in m_viscTempDep_Ns.

Length = number of species

controlling update boolean -> m_visc_temp_ok

Definition at line 1015 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesViscosities(), LiquidTransport::initLiquid(), and LiquidTransport::updateViscosity_T().

◆ m_ionCondSpecies

vector_fp m_ionCondSpecies

private

Internal value of the species ionic conductivities.

Ionic conductivity of the species evaluated using subclass of LTPspecies held in m_ionCondTempDep_Ns.

Length = number of species

controlling update boolean -> m_ionCond_temp_ok

Definition at line 1026 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesIonConductivity(), LiquidTransport::initLiquid(), and LiquidTransport::updateIonConductivity_T().

◆ m_mobRatSpecies

DenseMatrix m_mobRatSpecies

private

Internal value of the species mobility ratios.

Mobility ratio of the species evaluated using subclass of LTPspecies held in m_mobRatTempDep_Ns.

Length = number of species

controlling update boolean -> m_mobRat_temp_ok

Definition at line 1037 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesMobilityRatio(), LiquidTransport::initLiquid(), and LiquidTransport::updateMobilityRatio_T().

◆ m_selfDiffSpecies

DenseMatrix m_selfDiffSpecies

private

Internal value of the species self diffusion coefficients.

Self diffusion of the species evaluated using subclass of LTPspecies held in m_selfDiffTempDep_Ns.

Length = number of species

controlling update boolean -> m_selfDiff_temp_ok

Definition at line 1048 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesSelfDiffusion(), LiquidTransport::initLiquid(), and LiquidTransport::updateSelfDiffusion_T().

◆ m_lambdaSpecies

vector_fp m_lambdaSpecies

private

Internal value of the species individual thermal conductivities.

Thermal conductivities of the species evaluated using subclass of LTPspecies held in m_lambdaTempDep_Ns.

Length = number of species

Definition at line 1057 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::updateCond_T().

◆ m_iStateMF

int m_iStateMF

private

State of the mole fraction vector.

Definition at line 1060 of file LiquidTransport.h.

Referenced by LiquidTransport::update_C().

◆ m_massfracs

vector_fp m_massfracs

private

Local copy of the mass fractions of the species in the phase.

The mass fraction vector comes from the ThermoPhase object.

length = m_nsp

Definition at line 1068 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::update_C().

◆ m_massfracs_tran

vector_fp m_massfracs_tran

private

Local copy of the mass fractions of the species in the phase.

This version of the mass fraction vector is adjusted to a minimum lower bound of Tiny for use in transport calculations.

Definition at line 1075 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::update_C().

◆ m_molefracs

vector_fp m_molefracs

private

Local copy of the mole fractions of the species in the phase.

The mole fractions here are assumed to be bounded by 0.0 and 1.0 and they are assumed to add up to one exactly. This mole fraction vector comes from the ThermoPhase object. Derivative quantities from this are referred to as bounded.

Update info? length = m_nsp

Definition at line 1087 of file LiquidTransport.h.

Referenced by LiquidTransport::getMixDiffCoeffs(), LiquidTransport::initLiquid(), LiquidTransport::update_C(), and LiquidTransport::update_Grad_lnAC().

◆ m_molefracs_tran

vector_fp m_molefracs_tran

private

Non-zero mole fraction vector used in transport property calculations.

The mole fractions here are assumed to be bounded by Tiny and 1.0 and they may not be assumed to add up to one. This mole fraction vector is created from the ThermoPhase object. Derivative quantities of this use the _tran suffix.

Update info? length = m_nsp

Definition at line 1099 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::update_C().

◆ m_concentrations

vector_fp m_concentrations

private

Local copy of the concentrations of the species in the phase.

The concentrations are consistent with the m_molefracs vector which is bounded and sums to one.

Update info? length = m_nsp

Definition at line 1109 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::update_C().

◆ concTot_

doublereal concTot_

private

Local copy of the total concentration.

This is consistent with the m_concentrations[] and m_molefracs[] vector.

Definition at line 1113 of file LiquidTransport.h.

Referenced by LiquidTransport::update_C().

◆ concTot_tran_

doublereal concTot_tran_

private

Local copy of the total concentration.

This is consistent with the x_molefracs_tran vector and with the concTot_ number

Definition at line 1117 of file LiquidTransport.h.

Referenced by LiquidTransport::update_C().

◆ meanMolecularWeight_

doublereal meanMolecularWeight_

private

Mean molecular mass.

Definition at line 1120 of file LiquidTransport.h.

Referenced by LiquidTransport::update_C().

◆ dens_

doublereal dens_

private

Density.

Definition at line 1123 of file LiquidTransport.h.

Referenced by LiquidTransport::update_C().

◆ m_chargeSpecies

vector_fp m_chargeSpecies

private

Local copy of the charge of each species.

Contains the charge of each species (length m_nsp)

Definition at line 1127 of file LiquidTransport.h.

Referenced by LiquidTransport::getElectricConduct(), LiquidTransport::getElectricCurrent(), and LiquidTransport::initLiquid().

◆ m_volume_spec

vector_fp m_volume_spec

private

Specific volume for each species. Local copy from thermo object.

Definition at line 1130 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid().

◆ m_actCoeff

vector_fp m_actCoeff

private

Vector of activity coefficients.

Definition at line 1133 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid().

◆ m_B

DenseMatrix m_B

private

RHS to the Stefan-Maxwell equation.

Definition at line 1136 of file LiquidTransport.h.

Referenced by LiquidTransport::stefan_maxwell_solve().

◆ m_A

DenseMatrix m_A

private

Matrix for the Stefan-Maxwell equation.

Definition at line 1139 of file LiquidTransport.h.

Referenced by LiquidTransport::stefan_maxwell_solve().

◆ m_temp

doublereal m_temp

private

Current Temperature -> locally stored.

This is used to test whether new temperature computations should be performed.

Definition at line 1143 of file LiquidTransport.h.

Referenced by LiquidTransport::getFluidMobilities(), LiquidTransport::getMobilities(), and LiquidTransport::update_T().

◆ m_press

doublereal m_press

private

Current value of the pressure.

Definition at line 1146 of file LiquidTransport.h.

Referenced by LiquidTransport::update_C().

◆ m_flux

Array2D m_flux

private

Solution of the Stefan Maxwell equation in terms of flux.

This is the mass flux of species k in units of kg m-3 s-1.

Definition at line 1150 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesFluxesExt(), and LiquidTransport::initLiquid().

◆ m_Vdiff

Array2D m_Vdiff

private

Solution of the Stefan Maxwell equation.

This is the diffusion velocity of species k in units of m/s and relative to the mole-averaged velocity.

Definition at line 1154 of file LiquidTransport.h.

Referenced by LiquidTransport::getMixDiffCoeffs(), LiquidTransport::getSpeciesVdiffExt(), and LiquidTransport::initLiquid().

◆ m_lambda

doublereal m_lambda

private

Saved value of the mixture thermal conductivity.

Definition at line 1157 of file LiquidTransport.h.

Referenced by LiquidTransport::thermalConductivity().

◆ m_viscmix

doublereal m_viscmix

private

Saved value of the mixture viscosity.

Definition at line 1160 of file LiquidTransport.h.

Referenced by LiquidTransport::viscosity().

◆ m_ionCondmix

doublereal m_ionCondmix

private

Saved value of the mixture ionic conductivity.

Definition at line 1163 of file LiquidTransport.h.

Referenced by LiquidTransport::ionConductivity().

◆ m_mobRatMix

vector_fp m_mobRatMix

private

Saved values of the mixture mobility ratios.

Definition at line 1166 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::mobilityRatio().

◆ m_selfDiffMix

vector_fp m_selfDiffMix

private

Saved values of the mixture self diffusion coefficients.

Definition at line 1169 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::selfDiffusion().

◆ m_spwork

vector_fp m_spwork

private

work space. Length is equal to m_nsp

Definition at line 1172 of file LiquidTransport.h.

Referenced by LiquidTransport::getFluidMobilities(), LiquidTransport::getMobilities(), and LiquidTransport::initLiquid().

◆ m_visc_mix_ok

bool m_visc_mix_ok

private

Boolean indicating that the top-level mixture viscosity is current.

This is turned false for every change in T, P, or C.

Definition at line 1177 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_C(), LiquidTransport::update_T(), LiquidTransport::updateViscosity_T(), and LiquidTransport::viscosity().

◆ m_visc_temp_ok

bool m_visc_temp_ok

private

Boolean indicating that weight factors wrt viscosity is current.

Definition at line 1180 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesViscosities(), LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateViscosity_T().

◆ m_visc_conc_ok

bool m_visc_conc_ok

private

Flag to indicate that the pure species viscosities are current wrt the concentration.

Definition at line 1184 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateViscosities_C().

◆ m_ionCond_mix_ok

bool m_ionCond_mix_ok

private

Boolean indicating that the top-level mixture ionic conductivity is current.

This is turned false for every change in T, P, or C.

Definition at line 1188 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::ionConductivity(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateIonConductivity_T().

◆ m_ionCond_temp_ok

bool m_ionCond_temp_ok

private

Boolean indicating that weight factors wrt ionic conductivity is current.

Definition at line 1191 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesIonConductivity(), LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateIonConductivity_T().

◆ m_ionCond_conc_ok

bool m_ionCond_conc_ok

private

Flag to indicate that the pure species ionic conductivities are current wrt the concentration.

Definition at line 1195 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateIonConductivity_C().

◆ m_cond_mix_ok

bool m_cond_mix_ok

private

Flag to indicate that the mixture conductivity is current.

Definition at line 1198 of file LiquidTransport.h.

Referenced by LiquidTransport::thermalConductivity().

◆ m_mobRat_mix_ok

bool m_mobRat_mix_ok

private

Boolean indicating that the top-level mixture mobility ratio is current.

This is turned false for every change in T, P, or C.

Definition at line 1202 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::mobilityRatio(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateMobilityRatio_T().

◆ m_mobRat_temp_ok

bool m_mobRat_temp_ok

private

Boolean indicating that weight factors wrt mobility ratio is current.

Definition at line 1205 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesMobilityRatio(), LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateMobilityRatio_T().

◆ m_mobRat_conc_ok

bool m_mobRat_conc_ok

private

Flag to indicate that the pure species mobility ratios are current wrt the concentration.

Definition at line 1209 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateMobilityRatio_C().

◆ m_selfDiff_mix_ok

bool m_selfDiff_mix_ok

private

Boolean indicating that the top-level mixture self diffusion is current.

This is turned false for every change in T, P, or C.

Definition at line 1213 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::selfDiffusion(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateSelfDiffusion_T().

◆ m_selfDiff_temp_ok

bool m_selfDiff_temp_ok

private

Boolean indicating that weight factors wrt self diffusion is current.

Definition at line 1216 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesSelfDiffusion(), LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateSelfDiffusion_T().

◆ m_selfDiff_conc_ok

bool m_selfDiff_conc_ok

private

Flag to indicate that the pure species self diffusion are current wrt the concentration.

Definition at line 1220 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateSelfDiffusion_C().

◆ m_radi_mix_ok

bool m_radi_mix_ok

private

Boolean indicating that mixture diffusion coeffs are current.

Definition at line 1223 of file LiquidTransport.h.

Referenced by LiquidTransport::updateHydrodynamicRadius_T().

◆ m_radi_temp_ok

bool m_radi_temp_ok

private

Boolean indicating that temperature dependence of hydrodynamic radius is current.

Definition at line 1227 of file LiquidTransport.h.

Referenced by LiquidTransport::getSpeciesHydrodynamicRadius(), LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateHydrodynamicRadius_T().

◆ m_radi_conc_ok

bool m_radi_conc_ok

private

Flag to indicate that the hydrodynamic radius is current is current wrt the concentration.

Definition at line 1231 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), and LiquidTransport::updateHydrodynamicRadius_C().

◆ m_diff_mix_ok

bool m_diff_mix_ok

private

Boolean indicating that mixture diffusion coeffs are current.

Definition at line 1234 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_C(), LiquidTransport::update_T(), and LiquidTransport::updateDiff_T().

◆ m_diff_temp_ok

bool m_diff_temp_ok

private

Boolean indicating that binary diffusion coeffs are current.

Definition at line 1237 of file LiquidTransport.h.

Referenced by LiquidTransport::getBinaryDiffCoeffs(), LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateDiff_T().

◆ m_lambda_temp_ok

bool m_lambda_temp_ok

private

Flag to indicate that the pure species conductivities are current wrt the temperature.

Definition at line 1241 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid(), LiquidTransport::update_T(), and LiquidTransport::updateCond_T().

◆ m_lambda_mix_ok

bool m_lambda_mix_ok

private

Boolean indicating that mixture conductivity is current.

Definition at line 1244 of file LiquidTransport.h.

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

◆ m_mode

int m_mode

private

Mode indicator for transport models – currently unused.

Definition at line 1247 of file LiquidTransport.h.

Referenced by LiquidTransport::initLiquid().

◆ m_debug

bool m_debug

private

Debugging flags. Turn on to get debugging information.

Definition at line 1250 of file LiquidTransport.h.

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

Public Member Functions

Protected Member Functions

Private Types

Private Attributes

Friends

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ LTPvector

Constructor & Destructor Documentation

◆ LiquidTransport()

Member Function Documentation

◆ initLiquid()

◆ transportType()

◆ viscosity()

◆ getSpeciesViscosities()

◆ ionConductivity()

◆ getSpeciesIonConductivity()

◆ mobilityRatio()

◆ getSpeciesMobilityRatio()

◆ selfDiffusion()

◆ getSpeciesSelfDiffusion()

◆ getSpeciesHydrodynamicRadius()

◆ getBinaryDiffCoeffs()

◆ getMixDiffCoeffs()

◆ getThermalDiffCoeffs()

◆ thermalConductivity()

◆ getMobilities()

◆ getFluidMobilities()

◆ set_Grad_V()

◆ set_Grad_T()

◆ set_Grad_X()

◆ getElectricConduct()

◆ getElectricCurrent()

◆ getSpeciesVdiff()

◆ getSpeciesVdiffES()

◆ getSpeciesFluxes()

◆ getSpeciesFluxesES()

◆ getSpeciesVdiffExt()

◆ getSpeciesFluxesExt()

◆ update_T()

◆ update_C()

◆ update_Grad_lnAC()

◆ stefan_maxwell_solve()

◆ updateViscosity_T()

◆ updateIonConductivity_T()

◆ updateMobilityRatio_T()

◆ updateSelfDiffusion_T()

◆ updateHydrodynamicRadius_T()

◆ updateCond_T()

◆ updateViscosities_C()

◆ updateIonConductivity_C()

◆ updateMobilityRatio_C()

◆ updateSelfDiffusion_C()

◆ updateHydrodynamicRadius_C()

◆ updateDiff_T()

Member Data Documentation

◆ m_nsp2

◆ m_mw

◆ m_viscTempDep_Ns

◆ m_viscMixModel

◆ m_ionCondTempDep_Ns

◆ m_ionCondMixModel

◆ m_mobRatTempDep_Ns

◆ m_mobRatMixModel

◆ m_selfDiffTempDep_Ns

◆ m_selfDiffMixModel

◆ m_lambdaTempDep_Ns

◆ m_lambdaMixModel

◆ m_diffTempDep_Ns

◆ m_diffMixModel

◆ m_diff_Dij

◆ m_radiusTempDep_Ns

◆ m_radiusMixModel

◆ m_hydrodynamic_radius

◆ m_Grad_X

◆ m_Grad_lnAC

◆ m_Grad_T

◆ m_Grad_P

◆ m_Grad_V