Cantera 2.6.0

Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
GasTransport Class Referenceabstract
Models of Phases of Matter » Transport Properties for Species in Phases

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

`#include <GasTransport.h>`

Inheritance diagram for GasTransport:
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Collaboration diagram for GasTransport:
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## Public Member Functions
virtual doublereal | viscosity ()
| Viscosity of the mixture (kg /m /s) More...
virtual void | getSpeciesViscosities (doublereal *const visc)
| Get the pure-species viscosities. More...
virtual void | getBinaryDiffCoeffs (const size_t ld, doublereal *const d)
| Returns the matrix of binary diffusion coefficients. More...
virtual void | getMixDiffCoeffs (doublereal *const d)
| Returns the Mixture-averaged diffusion coefficients [m^2/s]. More...
virtual void | getMixDiffCoeffsMole (doublereal *const d)
| Returns the mixture-averaged diffusion coefficients [m^2/s]. More...
virtual void | getMixDiffCoeffsMass (doublereal *const d)
| Returns the mixture-averaged diffusion coefficients [m^2/s]. More...
virtual void | getViscosityPolynomial (size_t i, double *coeffs) const
| Return the polynomial fits to the viscosity of species i. More...
virtual void | getConductivityPolynomial (size_t i, double *coeffs) const
| Return the temperature fits of the heat conductivity of species i. More...
virtual void | getBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) const
| Return the polynomial fits to the binary diffusivity of species pair (i, j) More...
virtual void | getCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs) const
| Return the polynomial fits to the collision integral of species pair (i, j) More...
virtual void | setViscosityPolynomial (size_t i, double *coeffs)
| Modify the polynomial fits to the viscosity of species i. More...
virtual void | setConductivityPolynomial (size_t i, double *coeffs)
| Modify the temperature fits of the heat conductivity of species i. More...
virtual void | setBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs)
| Modify the polynomial fits to the binary diffusivity of species pair (i, j) More...
virtual void | setCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs, bool actualT)
| Modify the polynomial fits to the collision integral of species pair (i, j) More...
virtual void | init (ThermoPhase *thermo, int mode=0, int log_level=0)
| Initialize a transport manager. More...
bool | CKMode () const
| Boolean indicating the form of the transport properties polynomial fits. More...
Public Member Functions inherited from Transport
| Transport (ThermoPhase *thermo=0, size_t ndim=1)
| Constructor. More...
| Transport (const Transport &)=delete
Transport & | operator= (const Transport &)=delete
virtual std::string | transportType () const
| Identifies the Transport object type. More...
ThermoPhase & | thermo ()
bool | ready ()
void | setNDim (const int ndim)
| Set the number of dimensions to be expected in flux expressions. More...
size_t | nDim () const
| Return the number of dimensions in flux expressions. More...
void | checkSpeciesIndex (size_t k) const
| Check that the specified species index is in range. More...
void | checkSpeciesArraySize (size_t kk) const
| Check that an array size is at least nSpecies(). More...
virtual doublereal | getElectricConduct ()
| Compute the mixture electrical conductivity (S m-1) at the current conditions of the phase (Siemens m-1) More...
virtual void | getElectricCurrent (int ndim, const doublereal *grad_T, int ldx, const doublereal *grad_X, int ldf, const doublereal *grad_V, doublereal *current)
| Compute the electric current density in A/m^2. More...
virtual void | getSpeciesFluxes (size_t ndim, const doublereal *const grad_T, size_t ldx, const doublereal *const grad_X, size_t ldf, doublereal *const fluxes)
| Get the species diffusive mass fluxes wrt to the specified solution averaged velocity, given the gradients in mole fraction and temperature. More...
virtual void | getSpeciesFluxesES (size_t ndim, const doublereal *grad_T, size_t ldx, const doublereal *grad_X, size_t ldf, const doublereal *grad_Phi, doublereal *fluxes)
| Get the species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction, temperature and electrostatic potential. More...
virtual void | getSpeciesVdiff (size_t ndim, const doublereal *grad_T, int ldx, const doublereal *grad_X, int ldf, doublereal *Vdiff)
| Get the species diffusive velocities wrt to the mass averaged velocity, given the gradients in mole fraction and temperature. More...
virtual void | getSpeciesVdiffES (size_t ndim, const doublereal *grad_T, int ldx, const doublereal *grad_X, int ldf, const doublereal *grad_Phi, doublereal *Vdiff)
| Get the species diffusive velocities wrt to the mass averaged velocity, given the gradients in mole fraction, temperature, and electrostatic potential. More...
virtual void | getMolarFluxes (const doublereal *const state1, const doublereal *const state2, const doublereal delta, doublereal *const cfluxes)
| Get the molar fluxes [kmol/m^2/s], given the thermodynamic state at two nearby points. More...
virtual void | getMassFluxes (const doublereal *state1, const doublereal *state2, doublereal delta, doublereal *mfluxes)
| Get the mass fluxes [kg/m^2/s], given the thermodynamic state at two nearby points. More...
virtual void | getThermalDiffCoeffs (doublereal *const dt)
| Return a vector of Thermal diffusion coefficients [kg/m/sec]. More...
virtual void | getBinaryDiffCoeffs (const size_t ld, doublereal *const d)
| Returns the matrix of binary diffusion coefficients [m^2/s]. More...
virtual void | getMultiDiffCoeffs (const size_t ld, doublereal *const d)
| Return the Multicomponent diffusion coefficients. Units: [m^2/s]. More...
virtual void | getMixDiffCoeffs (doublereal *const d)
| Returns a vector of mixture averaged diffusion coefficients. 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 | getViscosityPolynomial (size_t i, double *coeffs) const
| Return the polynomial fits to the viscosity of species i. More...
virtual void | getConductivityPolynomial (size_t i, double *coeffs) const
| Return the temperature fits of the heat conductivity of species i. More...
virtual void | getBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs) const
| Return the polynomial fits to the binary diffusivity of species pair (i, j) More...
virtual void | getCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs) const
| Return the polynomial fits to the collision integral of species pair (i, j) More...
virtual void | setViscosityPolynomial (size_t i, double *coeffs)
| Modify the polynomial fits to the viscosity of species i. More...
virtual void | setConductivityPolynomial (size_t i, double *coeffs)
| Modify the temperature fits of the heat conductivity of species i. More...
virtual void | setBinDiffusivityPolynomial (size_t i, size_t j, double *coeffs)
| Modify the polynomial fits to the binary diffusivity of species pair (i, j) More...
virtual void | setCollisionIntegralPolynomial (size_t i, size_t j, double *astar_coeffs, double *bstar_coeffs, double *cstar_coeffs, bool flag)
| Modify the polynomial fits to the collision integral of species pair (i, j) More...
virtual void | setParameters (const int type, const int k, const doublereal *const p)
| Set model parameters for derived classes. More...
AnyMap | parameters () const
| Return the parameters for a phase definition which are needed to reconstruct an identical object using the newTransport function. More...
void | setVelocityBasis (VelocityBasis ivb)
| Sets the velocity basis. More...
VelocityBasis | getVelocityBasis () const
| Gets the velocity basis. More...
virtual doublereal | bulkViscosity ()
| The bulk viscosity in Pa-s. More...
virtual doublereal | ionConductivity ()
| The ionic conductivity in 1/ohm/m. More...
virtual void | getSpeciesIonConductivity (doublereal *const ionCond)
| Returns the pure species ionic conductivity. More...
virtual void | mobilityRatio (double *mobRat)
| Returns the pointer to the mobility ratios of the species in the phase. More...
virtual void | getSpeciesMobilityRatio (double **mobRat)
| Returns the pure species limit of the mobility ratios. More...
virtual doublereal | thermalConductivity ()
| Returns the mixture thermal conductivity in W/m/K. More...
virtual doublereal | electricalConductivity ()
| The electrical conductivity (Siemens/m). More...
virtual void | getMobilities (doublereal *const mobil_e)
| Get the Electrical mobilities (m^2/V/s). More...
virtual void | getFluidMobilities (doublereal *const mobil_f)
| Get the fluid mobilities (s kmol/kg). More...
virtual void | setThermo (ThermoPhase &thermo)
| Specifies the ThermoPhase object. More...
virtual void | setRoot (std::shared_ptr< Solution > root)
| Set root Solution holding all phase information. More...

## Protected Member Functions
| GasTransport (ThermoPhase *thermo=0)
virtual void | update_T ()
virtual void | update_C ()=0
virtual void | updateViscosity_T ()
| Update the temperature-dependent viscosity terms. More...
virtual void | updateSpeciesViscosities ()
| Update the pure-species viscosities. More...
virtual void | updateDiff_T ()
| Update the binary diffusion coefficients. More...
Initialization
virtual void | setupCollisionParameters ()
| Setup parameters for a new kinetic-theory-based transport manager for low-density gases. More...
void | setupCollisionIntegral ()
| Setup range for polynomial fits to collision integrals of Monchick & Mason. More...
void | getTransportData ()
| Read the transport database. More...
void | makePolarCorrections (size_t i, size_t j, doublereal &f_eps, doublereal &f_sigma)
| Corrections for polar-nonpolar binary diffusion coefficients. More...
void | fitCollisionIntegrals (MMCollisionInt &integrals)
| Generate polynomial fits to collision integrals. More...
virtual void | fitProperties (MMCollisionInt &integrals)
| Generate polynomial fits to the viscosity and conductivity. More...
virtual void | fitDiffCoeffs (MMCollisionInt &integrals)
| Generate polynomial fits to the binary diffusion coefficients. More...
void | getBinDiffCorrection (doublereal t, MMCollisionInt &integrals, size_t k, size_t j, doublereal xk, doublereal xj, doublereal &fkj, doublereal &fjk)
| Second-order correction to the binary diffusion coefficients. More...
Protected Member Functions inherited from Transport
void | finalize ()
| Enable the transport object for use. More...

## Protected Attributes
vector_fp | m_molefracs
| Vector of species mole fractions. More...
doublereal | m_viscmix
| Internal storage for the viscosity of the mixture (kg /m /s) More...
bool | m_visc_ok
| Update boolean for mixture rule for the mixture viscosity. More...
bool | m_viscwt_ok
| Update boolean for the weighting factors for the mixture viscosity. More...
bool | m_spvisc_ok
| Update boolean for the species viscosities. More...
bool | m_bindiff_ok
| Update boolean for the binary diffusivities at unit pressure. More...
int | m_mode
| Type of the polynomial fits to temperature. More...
DenseMatrix | m_phi
| m_phi is a Viscosity Weighting Function. size = m_nsp * n_nsp More...
vector_fp | m_spwork
| work space length = m_kk More...
vector_fp | m_visc
| vector of species viscosities (kg /m /s). More...
std::vector< vector_fp > | m_visccoeffs
| Polynomial fits to the viscosity of each species. More...
vector_fp | m_mw
| Local copy of the species molecular weights. More...
DenseMatrix | m_wratjk
| Holds square roots of molecular weight ratios. More...
DenseMatrix | m_wratkj1
| Holds square roots of molecular weight ratios. More...
vector_fp | m_sqvisc
| vector of square root of species viscosities sqrt(kg /m /s). More...
vector_fp | m_polytempvec
| Powers of the ln temperature, up to fourth order. More...
doublereal | m_temp
| Current value of the temperature at which the properties in this object are calculated (Kelvin). More...
doublereal | m_kbt
| Current value of Boltzmann constant times the temperature (Joules) More...
doublereal | m_sqrt_kbt
| current value of Boltzmann constant times the temperature. More...
doublereal | m_sqrt_t
| current value of temperature to 1/2 power More...
doublereal | m_logt
| Current value of the log of the temperature. More...
doublereal | m_t14
| Current value of temperature to 1/4 power. More...
doublereal | m_t32
| Current value of temperature to the 3/2 power. More...
std::vector< vector_fp > | m_diffcoeffs
| Polynomial fits to the binary diffusivity of each species. More...
DenseMatrix | m_bdiff
| Matrix of binary diffusion coefficients at the reference pressure and the current temperature Size is nsp x nsp. More...
std::vector< vector_fp > | m_condcoeffs
| temperature fits of the heat conduction More...
std::vector< vector_int > | m_poly
| Indices for the (i,j) interaction in collision integral fits. More...
std::vector< vector_fp > | m_omega22_poly
| Fit for omega22 collision integral. More...
std::vector< vector_int > | m_star_poly_uses_actualT
| Flag to indicate for which (i,j) interaction pairs the actual temperature is used instead of the reduced temperature. More...
std::vector< vector_fp > | m_astar_poly
| Fit for astar collision integral. More...
std::vector< vector_fp > | m_bstar_poly
| Fit for bstar collision integral. More...
std::vector< vector_fp > | m_cstar_poly
| Fit for cstar collision integral. More...
vector_fp | m_zrot
| Rotational relaxation number for each species. More...
vector_fp | m_crot
| Dimensionless rotational heat capacity of each species. More...
std::vector< bool > | m_polar
| Vector of booleans indicating whether a species is a polar molecule. More...
vector_fp | m_alpha
| Polarizability of each species in the phase. More...
vector_fp | m_eps
| Lennard-Jones well-depth of the species in the current phase. More...
vector_fp | m_sigma
| Lennard-Jones diameter of the species in the current phase. More...
DenseMatrix | m_reducedMass
| This is the reduced mass of the interaction between species i and j. More...
DenseMatrix | m_diam
| hard-sphere diameter for (i,j) collision More...
DenseMatrix | m_epsilon
| The effective well depth for (i,j) collisions. More...
DenseMatrix | m_dipole
| The effective dipole moment for (i,j) collisions. More...
DenseMatrix | m_delta
| Reduced dipole moment of the interaction between two species. More...
vector_fp | m_w_ac
| Pitzer acentric factor. More...
vector_fp | m_disp
| Dispersion coefficient. More...
vector_fp | m_quad_polar
| Quadrupole polarizability. More...
int | m_log_level
| Level of verbose printing during initialization. More...
Protected Attributes inherited from Transport
ThermoPhase * | m_thermo
| pointer to the object representing the phase More...
bool | m_ready
| true if finalize has been called More...
size_t | m_nsp
| Number of species. More...
size_t | m_nDim
| Number of dimensions used in flux expressions. More...
int | m_velocityBasis
| Velocity basis from which diffusion velocities are computed. More...
std::weak_ptr< Solution > | m_root
| reference to Solution More...

## Detailed Description

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

### References

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

Definition at line 30 of file GasTransport.h.

## Constructor & Destructor Documentation

## ◆ GasTransport()

GasTransport | ( | ThermoPhase * | thermo = `0` | ) |
| protected

Definition at line 23 of file GasTransport.cpp.

## Member Function Documentation

## ◆ viscosity()

doublereal viscosity | ( |  | ) |
| virtual

Viscosity of the mixture (kg /m /s)

The viscosity is computed using the Wilke mixture rule (kg /m /s)

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

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

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

Returns
  the viscosity of the mixture (units = Pa s = kg /m /s)

See also
  updateViscosity_T();

Reimplemented from Transport.

Reimplemented in HighPressureGasTransport, and IonGasTransport.

Definition at line 77 of file GasTransport.cpp.

References Cantera::multiply().

## ◆ getSpeciesViscosities()

virtual void getSpeciesViscosities | ( | doublereal *const | visc | ) |
| inline virtual

Get the pure-species viscosities.

Reimplemented from Transport.

Definition at line 56 of file GasTransport.h.

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

## ◆ getBinaryDiffCoeffs()

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

Returns the matrix of binary diffusion coefficients.

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

Parameters

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

Reimplemented from Transport.

Reimplemented in HighPressureGasTransport.

Definition at line 166 of file GasTransport.cpp.

## ◆ getMixDiffCoeffs()

void getMixDiffCoeffs | ( | doublereal *const | d | ) |
| virtual

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

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

This is Eqn. 12.180 from "Chemically Reacting Flow"

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

Parameters

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

Reimplemented from Transport.

Reimplemented in IonGasTransport, and UnityLewisTransport.

Definition at line 184 of file GasTransport.cpp.

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

## ◆ getMixDiffCoeffsMole()

void getMixDiffCoeffsMole | ( | doublereal *const | d | ) |
| virtual

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

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

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

Parameters

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

Reimplemented from Transport.

Reimplemented in UnityLewisTransport.

Definition at line 215 of file GasTransport.cpp.

## ◆ getMixDiffCoeffsMass()

void getMixDiffCoeffsMass | ( | doublereal *const | d | ) |
| virtual

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

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

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

Parameters

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

Reimplemented from Transport.

Reimplemented in UnityLewisTransport.

Definition at line 245 of file GasTransport.cpp.

## ◆ getViscosityPolynomial()

void getViscosityPolynomial | ( | size_t | i,
|  | double * | coeffs
| ) |  | const
| virtual

Return the polynomial fits to the viscosity of species i.

See also
  fitProperties()

Reimplemented from Transport.

Definition at line 824 of file GasTransport.cpp.

## ◆ getConductivityPolynomial()

void getConductivityPolynomial | ( | size_t | i,
|  | double * | coeffs
| ) |  | const
| virtual

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

See also
  fitProperties()

Reimplemented from Transport.

Definition at line 831 of file GasTransport.cpp.

## ◆ getBinDiffusivityPolynomial()

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

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

See also
  fitDiffCoeffs()

Reimplemented from Transport.

Definition at line 838 of file GasTransport.cpp.

## ◆ getCollisionIntegralPolynomial()

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

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

See also
  fitCollisionIntegrals()

Reimplemented from Transport.

Definition at line 853 of file GasTransport.cpp.

References COLL_INT_POLY_DEGREE.

## ◆ setViscosityPolynomial()

void setViscosityPolynomial | ( | size_t | i,
|  | double * | coeffs
| ) |  |
| virtual

Modify the polynomial fits to the viscosity of species i.

See also
  fitProperties()

Reimplemented from Transport.

Definition at line 865 of file GasTransport.cpp.

## ◆ setConductivityPolynomial()

void setConductivityPolynomial | ( | size_t | i,
|  | double * | coeffs
| ) |  |
| virtual

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

See also
  fitProperties()

Reimplemented from Transport.

Definition at line 878 of file GasTransport.cpp.

## ◆ setBinDiffusivityPolynomial()

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

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

See also
  fitDiffCoeffs()

Reimplemented from Transport.

Definition at line 891 of file GasTransport.cpp.

## ◆ setCollisionIntegralPolynomial()

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

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

See also
  fitCollisionIntegrals()

Reimplemented from Transport.

Definition at line 912 of file GasTransport.cpp.

References COLL_INT_POLY_DEGREE.

## ◆ init()

void init | ( | ThermoPhase * | thermo,
|  | int | mode = `0`,
|  | int | log_level = `0`
| ) |  |
| virtual

Initialize a transport manager.

This routine sets up a transport manager. It calculates the collision integrals and populates species-dependent data structures.

Parameters

  thermo | Pointer to the ThermoPhase object
  mode | Chemkin compatible mode or not. This alters the specification of the collision integrals. defaults to no.
  log_level | Defaults to zero, no logging

Reimplemented from Transport.

Reimplemented in IonGasTransport, MixTransport, and MultiTransport.

Definition at line 278 of file GasTransport.cpp.

References Phase::nSpecies().

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

## ◆ CKMode()

bool CKMode | ( |  | ) | const
| inline virtual

Boolean indicating the form of the transport properties polynomial fits.

Returns true if the Chemkin form is used.

Reimplemented from Transport.

Definition at line 160 of file GasTransport.h.

References GasTransport::m_mode.

## ◆ update_T()

void update_T | ( |  | ) |
| protected virtual

Reimplemented in MixTransport, and MultiTransport.

Definition at line 43 of file GasTransport.cpp.

## ◆ update_C()

virtual void update_C | ( |  | ) |
| protected pure virtual

Implemented in MixTransport, and MultiTransport.

## ◆ updateViscosity_T()

void updateViscosity_T | ( |  | ) |
| protected virtual

Update the temperature-dependent viscosity terms.

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

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

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

Definition at line 101 of file GasTransport.cpp.

Referenced by GasTransport::getSpeciesViscosities().

## ◆ updateSpeciesViscosities()

void updateSpeciesViscosities | ( |  | ) |
| protected virtual

Update the pure-species viscosities.

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

Definition at line 122 of file GasTransport.cpp.

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

Referenced by MultiTransport::updateThermal_T().

## ◆ updateDiff_T()

void updateDiff_T | ( |  | ) |
| protected virtual

Update the binary diffusion coefficients.

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

Definition at line 140 of file GasTransport.cpp.

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

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

## ◆ setupCollisionParameters()

void setupCollisionParameters | ( |  | ) |
| protected virtual

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

Definition at line 310 of file GasTransport.cpp.

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

## ◆ setupCollisionIntegral()

void setupCollisionIntegral | ( |  | ) |
| protected

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

Definition at line 371 of file GasTransport.cpp.

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

## ◆ getTransportData()

void getTransportData | ( |  | ) |
| protected

Read the transport database.

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

Definition at line 401 of file GasTransport.cpp.

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

## ◆ makePolarCorrections()

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

Corrections for polar-nonpolar binary diffusion coefficients.

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

Parameters

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

Definition at line 438 of file GasTransport.cpp.

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

## ◆ fitCollisionIntegrals()

void fitCollisionIntegrals | ( | MMCollisionInt & | integrals | ) |
| protected

Generate polynomial fits to collision integrals.

Parameters

  integrals | interpolator for the collision integrals

Definition at line 463 of file GasTransport.cpp.

References COLL_INT_POLY_DEGREE, and Cantera::writelog().

## ◆ fitProperties()

void fitProperties | ( | MMCollisionInt & | integrals | ) |
| protected virtual

Generate polynomial fits to the viscosity and conductivity.

If CK_mode, then the fits are of the form

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

Otherwise the fits are of the form

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

Parameters

  integrals | interpolator for the collision integrals

Definition at line 514 of file GasTransport.cpp.

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

## ◆ fitDiffCoeffs()

void fitDiffCoeffs | ( | MMCollisionInt & | integrals | ) |
| protected virtual

Generate polynomial fits to the binary diffusion coefficients.

If CK_mode, then the fits are of the form

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

Otherwise the fits are of the form

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

Parameters

  integrals | interpolator for the collision integrals

Reimplemented in IonGasTransport.

Definition at line 693 of file GasTransport.cpp.

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

## ◆ getBinDiffCorrection()

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

Second-order correction to the binary diffusion coefficients.

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

Parameters

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

Note
  This method is not used currently.

Definition at line 772 of file GasTransport.cpp.

References Cantera::Boltzmann.

## Member Data Documentation

## ◆ m_molefracs

vector_fp m_molefracs
| protected

Vector of species mole fractions.

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

Definition at line 296 of file GasTransport.h.

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

## ◆ m_viscmix

doublereal m_viscmix
| protected

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

Definition at line 299 of file GasTransport.h.

## ◆ m_visc_ok

bool m_visc_ok
| protected

Update boolean for mixture rule for the mixture viscosity.

Definition at line 302 of file GasTransport.h.

Referenced by MixTransport::update_C().

## ◆ m_viscwt_ok

bool m_viscwt_ok
| protected

Update boolean for the weighting factors for the mixture viscosity.

Definition at line 305 of file GasTransport.h.

## ◆ m_spvisc_ok

bool m_spvisc_ok
| protected

Update boolean for the species viscosities.

Definition at line 308 of file GasTransport.h.

## ◆ m_bindiff_ok

bool m_bindiff_ok
| protected

Update boolean for the binary diffusivities at unit pressure.

Definition at line 311 of file GasTransport.h.

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

## ◆ m_mode

int m_mode
| protected

Type of the polynomial fits to temperature.

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

Definition at line 315 of file GasTransport.h.

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

## ◆ m_phi

DenseMatrix m_phi
| protected

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

Definition at line 318 of file GasTransport.h.

## ◆ m_spwork

vector_fp m_spwork
| protected

work space length = m_kk

Definition at line 321 of file GasTransport.h.

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

## ◆ m_visc

vector_fp m_visc
| protected

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

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

Definition at line 325 of file GasTransport.h.

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

## ◆ m_visccoeffs

std::vector<vector_fp> m_visccoeffs
| protected

Polynomial fits to the viscosity of each species.

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

Definition at line 330 of file GasTransport.h.

## ◆ m_mw

vector_fp m_mw
| protected

Local copy of the species molecular weights.

Definition at line 333 of file GasTransport.h.

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

## ◆ m_wratjk

DenseMatrix m_wratjk
| protected

Holds square roots of molecular weight ratios.

m_wratjk(j,k) = sqrt(mw[j]/mw[k]) j < k
m_wratjk(k,j) = sqrt(sqrt(mw[j]/mw[k])) j < k
Cantera::GasTransport::m_wratjk
DenseMatrix m_wratjk
Holds square roots of molecular weight ratios.
Definition: GasTransport.h:342

Definition at line 342 of file GasTransport.h.

## ◆ m_wratkj1

DenseMatrix m_wratkj1
| protected

Holds square roots of molecular weight ratios.

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

Definition at line 348 of file GasTransport.h.

## ◆ m_sqvisc

vector_fp m_sqvisc
| protected

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

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

Definition at line 353 of file GasTransport.h.

## ◆ m_polytempvec

vector_fp m_polytempvec
| protected

Powers of the ln temperature, up to fourth order.

Definition at line 356 of file GasTransport.h.

Referenced by MixTransport::updateCond_T().

## ◆ m_temp

doublereal m_temp
| protected

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

Definition at line 360 of file GasTransport.h.

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

## ◆ m_kbt

doublereal m_kbt
| protected

Current value of Boltzmann constant times the temperature (Joules)

Definition at line 363 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_sqrt_kbt

doublereal m_sqrt_kbt
| protected

current value of Boltzmann constant times the temperature.

(Joules) to 1/2 power

Definition at line 367 of file GasTransport.h.

## ◆ m_sqrt_t

doublereal m_sqrt_t
| protected

current value of temperature to 1/2 power

Definition at line 370 of file GasTransport.h.

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

## ◆ m_logt

doublereal m_logt
| protected

Current value of the log of the temperature.

Definition at line 373 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_t14

doublereal m_t14
| protected

Current value of temperature to 1/4 power.

Definition at line 376 of file GasTransport.h.

## ◆ m_t32

doublereal m_t32
| protected

Current value of temperature to the 3/2 power.

Definition at line 379 of file GasTransport.h.

## ◆ m_diffcoeffs

std::vector<vector_fp> m_diffcoeffs
| protected

Polynomial fits to the binary diffusivity of each species.

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

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

Definition at line 394 of file GasTransport.h.

## ◆ m_bdiff

DenseMatrix m_bdiff
| protected

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

Definition at line 398 of file GasTransport.h.

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

## ◆ m_condcoeffs

std::vector<vector_fp> m_condcoeffs
| protected

temperature fits of the heat conduction

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

Definition at line 405 of file GasTransport.h.

Referenced by MixTransport::updateCond_T().

## ◆ m_poly

std::vector<vector_int> m_poly
| protected

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

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

Definition at line 412 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_omega22_poly

std::vector<vector_fp> m_omega22_poly
| protected

Fit for omega22 collision integral.

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

Definition at line 420 of file GasTransport.h.

## ◆ m_star_poly_uses_actualT

std::vector<vector_int> m_star_poly_uses_actualT
| protected

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

Definition at line 424 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_astar_poly

std::vector<vector_fp> m_astar_poly
| protected

Fit for astar collision integral.

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

Definition at line 432 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_bstar_poly

std::vector<vector_fp> m_bstar_poly
| protected

Fit for bstar collision integral.

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

Definition at line 440 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_cstar_poly

std::vector<vector_fp> m_cstar_poly
| protected

Fit for cstar collision integral.

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

Definition at line 448 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_zrot

vector_fp m_zrot
| protected

Rotational relaxation number for each species.

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

Definition at line 454 of file GasTransport.h.

Referenced by MultiTransport::updateThermal_T().

## ◆ m_crot

vector_fp m_crot
| protected

Dimensionless rotational heat capacity of each species.

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

Definition at line 462 of file GasTransport.h.

## ◆ m_polar

std::vector<bool> m_polar
| protected

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

Length is nsp

Definition at line 468 of file GasTransport.h.

## ◆ m_alpha

vector_fp m_alpha
| protected

Polarizability of each species in the phase.

Length = nsp. Units = m^3

Definition at line 474 of file GasTransport.h.

## ◆ m_eps

vector_fp m_eps
| protected

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

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

Definition at line 481 of file GasTransport.h.

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

## ◆ m_sigma

vector_fp m_sigma
| protected

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

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

Definition at line 487 of file GasTransport.h.

## ◆ m_reducedMass

DenseMatrix m_reducedMass
| protected

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

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

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

Length nsp * nsp. This is a symmetric matrix

Definition at line 497 of file GasTransport.h.

## ◆ m_diam

DenseMatrix m_diam
| protected

hard-sphere diameter for (i,j) collision

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

Length nsp * nsp. This is a symmetric matrix.

Definition at line 506 of file GasTransport.h.

## ◆ m_epsilon

DenseMatrix m_epsilon
| protected

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

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

Length nsp * nsp. This is a symmetric matrix.

Definition at line 515 of file GasTransport.h.

Referenced by MultiTransport::init().

## ◆ m_dipole

DenseMatrix m_dipole
| protected

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

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

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

Length nsp * nsp. This is a symmetric matrix.

Definition at line 527 of file GasTransport.h.

## ◆ m_delta

DenseMatrix m_delta
| protected

Reduced dipole moment of the interaction between two species.

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

Length nsp * nsp .This is a symmetric matrix

Definition at line 536 of file GasTransport.h.

## ◆ m_w_ac

vector_fp m_w_ac
| protected

Pitzer acentric factor.

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

Definition at line 542 of file GasTransport.h.

Referenced by HighPressureGasTransport::thermalConductivity().

## ◆ m_disp

vector_fp m_disp
| protected

Dispersion coefficient.

Definition at line 545 of file GasTransport.h.

## ◆ m_quad_polar

vector_fp m_quad_polar
| protected

Quadrupole polarizability.

Definition at line 548 of file GasTransport.h.

## ◆ m_log_level

int m_log_level
| protected

Level of verbose printing during initialization.

Definition at line 551 of file GasTransport.h.

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

- GasTransport.h
- GasTransport.cpp