Base class for high pressure gas transport models. More...

#include <HighPressureGasTransport.h>

Inheritance diagram for HighPressureGasTransportBase:

Detailed Description

Base class for high pressure gas transport models.

This class handles common functionality used by high pressure transport models, including critical property storage and binary diffusion coefficient correction.

Definition at line 26 of file HighPressureGasTransport.h.

Public Member Functions
void	getBinaryDiffCoeffs (const size_t ld, double *const d) override
	Computes the matrix of binary diffusion coefficients using the Takahashi correction factor.

void	getMixDiffCoeffs (double *const d) override
	Returns the mixture-averaged diffusion coefficients [m^2/s].

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

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

virtual void	updateCorrectionFactors ()
	Updates the matrix of species-pair Takahashi correction factors for use in computing the binary diffusion coefficients, see takahashiCorrectionFactor()

Public Member Functions inherited from MixTransport
	MixTransport ()=default
	Default constructor.

string	transportModel () const override
	Identifies the model represented by this Transport object.

void	getThermalDiffCoeffs (double *const dt) override
	Return the thermal diffusion coefficients.

double	thermalConductivity () override
	Returns the mixture thermal conductivity (W/m /K)

void	getMobilities (double *const mobil) override
	Get the Electrical mobilities (m^2/V/s).

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

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

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

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

Public Member Functions inherited from GasTransport
double	viscosity () override
	Viscosity of the mixture (kg /m /s)

void	getSpeciesViscosities (double *const visc) override
	Get the pure-species viscosities.

void	getBinaryDiffCoeffs (const size_t ld, double *const d) override
	Computes the matrix of binary diffusion coefficients.

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

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

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

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

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

void	getBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) const override
	Return the polynomial fits to the binary diffusivity of species pair (i, j)

void	getCollisionIntegralPolynomial (size_t i, size_t j, double astar_coeffs, double bstar_coeffs, double *cstar_coeffs) const override
	Return the polynomial fits to the collision integral of species pair (i, j)

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

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

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

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

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

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

void	invalidateCache () override
	Invalidate any cached values which are normally updated only when a change in state is detected.

Public Member Functions inherited from Transport
	Transport ()=default
	Constructor.

	Transport (const Transport &)=delete

Transport &	operator= (const Transport &)=delete

virtual string	transportModel () const
	Identifies the model represented by this Transport object.

ThermoPhase &	thermo ()
	Phase object.

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range.

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies().

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

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

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

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

virtual void	getBinaryDiffCoeffs (const size_t ld, double *const d)
	Returns the matrix of binary diffusion coefficients [m^2/s].

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

virtual void	getMixDiffCoeffs (double *const d)
	Returns a vector of mixture averaged diffusion coefficients.

virtual void	getMixDiffCoeffsMole (double *const d)
	Returns a vector of mixture averaged diffusion coefficients.

virtual void	getMixDiffCoeffsMass (double *const d)
	Returns a vector of mixture averaged diffusion coefficients.

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

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

virtual void	getBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) const
	Return the polynomial fits to the binary diffusivity of species pair (i, j)

virtual void	getCollisionIntegralPolynomial (size_t i, size_t j, double astar_coeffs, double bstar_coeffs, double *cstar_coeffs) const
	Return the polynomial fits to the collision integral of species pair (i, j)

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

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

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

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

AnyMap	parameters () const
	Return the parameters for a phase definition which are needed to reconstruct an identical object using the newTransport function.

AnyMap	fittingErrors () const
	Get error metrics about any functional fits calculated for pure species transport properties.

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected.

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

virtual double	electricalConductivity ()
	The electrical conductivity (Siemens/m).

Protected Member Functions
	HighPressureGasTransportBase ()=default
	default constructor

void	getTransportData () override
	Obtain required parameters from the 'critical-parameters' species input section, and checks the critical-properties.yaml file if an acentric factor is not specified.

void	initializeCriticalProperties ()
	Computes and stores the estimate of the critical properties for each species.

double	Tcrit_i (size_t i)
	Returns the stored value of the critical temperature for species 'i'.

double	Pcrit_i (size_t i)
	Returns the stored value of the critical pressure for species 'i'.

double	Vcrit_i (size_t i)
	Returns the stored value of the critical volume for species 'i'.

double	Zcrit_i (size_t i)
	Returns the stored value of the critical compressibility for species 'i'.

Protected Member Functions inherited from MixTransport
void	updateCond_T ()
	Update the temperature dependent parts of the species thermal conductivities.

Protected Member Functions inherited from GasTransport
virtual void	update_T ()

virtual void	update_C ()=0

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

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

virtual void	updateDiff_T ()
	Update the binary diffusion coefficients.

virtual void	setupCollisionParameters ()
	Setup parameters for a new kinetic-theory-based transport manager for low-density gases.

void	setupCollisionIntegral ()
	Setup range for polynomial fits to collision integrals of Monchick & Mason [30].

void	makePolarCorrections (size_t i, size_t j, double &f_eps, double &f_sigma)
	Corrections for polar-nonpolar binary diffusion coefficients.

void	fitCollisionIntegrals (MMCollisionInt &integrals)
	Generate polynomial fits to collision integrals.

virtual void	fitProperties (MMCollisionInt &integrals)
	Generate polynomial fits to the viscosity \( \eta \) and conductivity \( \lambda \).

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

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

Protected Attributes
vector< double >	m_Tcrit
	Critical temperature [K] of each species.

vector< double >	m_Pcrit
	Critical pressure [Pa] of each species.

vector< double >	m_Vcrit
	Critical volume [m^3/kmol] of each species.

vector< double >	m_Zcrit
	Critical compressibility [unitless] of each species.

DenseMatrix	m_P_corr_ij
	Matrix of Takahashi binary diffusion coefficient corrections. Size is nsp x nsp.

Protected Attributes inherited from MixTransport
vector< double >	m_cond
	vector of species thermal conductivities (W/m /K)

double	m_lambda = 0.0
	Internal storage for the calculated mixture thermal conductivity.

bool	m_spcond_ok = false
	Update boolean for the species thermal conductivities.

bool	m_condmix_ok = false
	Update boolean for the mixture rule for the mixture thermal conductivity.

Protected Attributes inherited from GasTransport
vector< double >	m_molefracs
	Vector of species mole fractions.

double	m_viscmix = 0.0
	Internal storage for the viscosity of the mixture (kg /m /s)

bool	m_visc_ok = false
	Update boolean for mixture rule for the mixture viscosity.

bool	m_viscwt_ok = false
	Update boolean for the weighting factors for the mixture viscosity.

bool	m_spvisc_ok = false
	Update boolean for the species viscosities.

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

int	m_mode = 0
	Type of the polynomial fits to temperature.

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

vector< double >	m_spwork
	work space length = m_kk

vector< double >	m_visc
	vector of species viscosities (kg /m /s).

vector< vector< double > >	m_visccoeffs
	Polynomial fits to the viscosity of each species.

vector< double >	m_mw
	Local copy of the species molecular weights.

DenseMatrix	m_wratjk
	Holds square roots of molecular weight ratios.

DenseMatrix	m_wratkj1
	Holds square roots of molecular weight ratios.

vector< double >	m_sqvisc
	vector of square root of species viscosities sqrt(kg /m /s).

vector< double >	m_polytempvec
	Powers of the ln temperature, up to fourth order.

double	m_temp = -1.0
	Current value of the temperature at which the properties in this object are calculated (Kelvin).

double	m_kbt = 0.0
	Current value of Boltzmann constant times the temperature (Joules)

double	m_sqrt_t = 0.0
	current value of temperature to 1/2 power

double	m_logt = 0.0
	Current value of the log of the temperature.

double	m_t14 = 0.0
	Current value of temperature to 1/4 power.

vector< vector< double > >	m_diffcoeffs
	Polynomial fits to the binary diffusivity of each species.

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

vector< vector< double > >	m_condcoeffs
	temperature fits of the heat conduction

vector< vector< int > >	m_poly
	Indices for the (i,j) interaction in collision integral fits.

vector< vector< double > >	m_omega22_poly
	Fit for omega22 collision integral.

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

vector< vector< double > >	m_astar_poly
	Fit for astar collision integral.

vector< vector< double > >	m_bstar_poly
	Fit for bstar collision integral.

vector< vector< double > >	m_cstar_poly
	Fit for cstar collision integral.

vector< double >	m_zrot
	Rotational relaxation number for each species.

vector< double >	m_crot
	Dimensionless rotational heat capacity of each species.

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

vector< double >	m_alpha
	Polarizability of each species in the phase.

vector< double >	m_eps
	Lennard-Jones well-depth of the species in the current phase.

vector< double >	m_sigma
	Lennard-Jones diameter of the species in the current phase.

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

DenseMatrix	m_diam
	hard-sphere diameter for (i,j) collision

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

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

DenseMatrix	m_delta
	Reduced dipole moment of the interaction between two species.

vector< double >	m_w_ac
	Pitzer acentric factor.

vector< double >	m_disp
	Dispersion coefficient.

vector< double >	m_quad_polar
	Quadrupole polarizability.

Protected Attributes inherited from Transport
ThermoPhase *	m_thermo
	pointer to the object representing the phase

size_t	m_nsp = 0
	Number of species.

AnyMap	m_fittingErrors
	Maximum errors associated with fitting pure species transport properties.

Friends
class	TransportFactory

Constructor & Destructor Documentation

◆ HighPressureGasTransportBase()

HighPressureGasTransportBase ( )

protecteddefault

default constructor

Member Function Documentation

◆ getBinaryDiffCoeffs()

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

overridevirtual

Computes the matrix of binary diffusion coefficients using the Takahashi correction factor.

Units are m^2/s.

The matrix is dimension m_nsp x m_nsp, where m_nsp is the number of species. The matrix is stored in row-major order, so that d[ld*j + i] contains the binary diffusion coefficient of species i with respect to species j.

d[ld*j + i] = (DP)_R * m_bdiff(i,j) / p

Parameters

ld	Inner stride for writing the two dimension diffusion coefficients into a one dimensional vector
d	Diffusion coefficient matrix (must be at least m_nsp * m_nsp in length.

Reimplemented from GasTransport.

Definition at line 219 of file HighPressureGasTransport.cpp.

◆ getMixDiffCoeffs()

void getMixDiffCoeffs ( double *const d )

overridevirtual

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

This method is the same as GasTransport::getMixDiffCoeffs() with the exception that the binary diffusion coefficients are multiplied by the Takahashi correction factor, which is described in takahashiCorrectionFactor() .

Parameters

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

Reimplemented from GasTransport.

Definition at line 244 of file HighPressureGasTransport.cpp.

◆ getMixDiffCoeffsMole()

void getMixDiffCoeffsMole ( double *const d )

overridevirtual

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

This method is the same as GasTransport::getMixDiffCoeffsMole() with the exception that the binary diffusion coefficients are multiplied by the Takahashi correction factor, which is described in takahashiCorrectionFactor() .

Parameters

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

Reimplemented from GasTransport.

Definition at line 276 of file HighPressureGasTransport.cpp.

◆ getMixDiffCoeffsMass()

void getMixDiffCoeffsMass ( double *const d )

overridevirtual

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

This method is the same as GasTransport::getMixDiffCoeffsMass() with the exception that the binary diffusion coefficients are multiplied by the Takahashi correction factor, which is described in takahashiCorrectionFactor() .

Parameters

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

Reimplemented from GasTransport.

Definition at line 307 of file HighPressureGasTransport.cpp.

◆ updateCorrectionFactors()

void updateCorrectionFactors ( )

virtual

Updates the matrix of species-pair Takahashi correction factors for use in computing the binary diffusion coefficients, see takahashiCorrectionFactor()

Definition at line 188 of file HighPressureGasTransport.cpp.

◆ getTransportData()

void getTransportData ( )

overrideprotectedvirtual

Obtain required parameters from the 'critical-parameters' species input section, and checks the critical-properties.yaml file if an acentric factor is not specified.

The way that GasTransport parses the input file is that if an acentric factor is not specified, it is quietly set to 0.0. A user may have the proper acentric factor in the critical-properties.yaml file, so that file is checked if a zero value is present.

Reimplemented from GasTransport.

Definition at line 98 of file HighPressureGasTransport.cpp.

◆ initializeCriticalProperties()

void initializeCriticalProperties ( )

protected

Computes and stores the estimate of the critical properties for each species.

This method sets the species composition vector to unity for species i and zero for all other species, and then queries the thermo object for the critical properties and stores them. It then resets the composition vector to the original state. This method only needs to be called once, as the critical properties for the pure species do not change.

All species must have critical properties defined in the input file, either via critical properties or by specific values of the equation of state that are not zero.

Definition at line 130 of file HighPressureGasTransport.cpp.