Cantera  2.4.0
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members

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

#include <MixTransport.h>

Inheritance diagram for MixTransport:
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Collaboration diagram for MixTransport:
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Public Member Functions

 MixTransport ()
 Default constructor. More...
 
virtual std::string transportType () const
 Identifies the Transport object type. More...
 
virtual void getThermalDiffCoeffs (doublereal *const dt)
 Return the thermal diffusion coefficients. More...
 
virtual doublereal thermalConductivity ()
 Returns the mixture thermal conductivity (W/m /K) More...
 
virtual void getMobilities (doublereal *const mobil)
 Get the Electrical mobilities (m^2/V/s). More...
 
virtual void update_T ()
 Update the internal parameters whenever the temperature has changed. More...
 
virtual void update_C ()
 Update the internal parameters whenever the concentrations have changed. More...
 
virtual void getSpeciesFluxes (size_t ndim, const doublereal *const grad_T, size_t ldx, const doublereal *const grad_X, size_t ldf, doublereal *const fluxes)
 Get the species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction and temperature. More...
 
virtual void init (thermo_t *thermo, int mode=0, int log_level=0)
 Initialize a transport manager. More...
 
- Public Member Functions inherited from GasTransport
virtual doublereal viscosity ()
 Viscosity of the mixture (kg /m /s) More...
 
virtual void getSpeciesViscosities (doublereal *const visc)
 Get the pure-species viscosities. More...
 
virtual void getBinaryDiffCoeffs (const size_t ld, doublereal *const d)
 Returns the matrix of binary diffusion coefficients. More...
 
virtual void getMixDiffCoeffs (doublereal *const d)
 Returns the Mixture-averaged diffusion coefficients [m^2/s]. More...
 
virtual void getMixDiffCoeffsMole (doublereal *const d)
 Returns the mixture-averaged diffusion coefficients [m^2/s]. More...
 
virtual void getMixDiffCoeffsMass (doublereal *const d)
 Returns the mixture-averaged diffusion coefficients [m^2/s]. More...
 
- Public Member Functions inherited from Transport
 Transport (thermo_t *thermo=0, size_t ndim=1)
 Constructor. More...
 
 Transport (const Transport &)=delete
 
Transportoperator= (const Transport &)=delete
 
thermo_tthermo ()
 
bool ready ()
 
void setNDim (const int ndim)
 Set the number of dimensions to be expected in flux expressions. More...
 
size_t nDim () const
 Return the number of dimensions in flux expressions. More...
 
void checkSpeciesIndex (size_t k) const
 Check that the specified species index is in range. More...
 
void checkSpeciesArraySize (size_t kk) const
 Check that an array size is at least nSpecies(). More...
 
virtual doublereal getElectricConduct ()
 Compute the mixture electrical conductivity (S m-1) at the current conditions of the phase (Siemens m-1) More...
 
virtual void getElectricCurrent (int ndim, const doublereal *grad_T, int ldx, const doublereal *grad_X, int ldf, const doublereal *grad_V, doublereal *current)
 Compute the electric current density in A/m^2. More...
 
virtual void getSpeciesFluxesES (size_t ndim, const doublereal *grad_T, size_t ldx, const doublereal *grad_X, size_t ldf, const doublereal *grad_Phi, doublereal *fluxes)
 Get the species diffusive mass fluxes wrt to the mass averaged velocity, given the gradients in mole fraction, temperature and electrostatic potential. More...
 
virtual void getSpeciesVdiff (size_t ndim, const doublereal *grad_T, int ldx, const doublereal *grad_X, int ldf, doublereal *Vdiff)
 Get the species diffusive velocities wrt to the mass averaged velocity, given the gradients in mole fraction and temperature. More...
 
virtual void getSpeciesVdiffES (size_t ndim, const doublereal *grad_T, int ldx, const doublereal *grad_X, int ldf, const doublereal *grad_Phi, doublereal *Vdiff)
 Get the species diffusive velocities wrt to the mass averaged velocity, given the gradients in mole fraction, temperature, and electrostatic potential. More...
 
virtual void getMolarFluxes (const doublereal *const state1, const doublereal *const state2, const doublereal delta, doublereal *const cfluxes)
 Get the molar fluxes [kmol/m^2/s], given the thermodynamic state at two nearby points. More...
 
virtual void getMassFluxes (const doublereal *state1, const doublereal *state2, doublereal delta, doublereal *mfluxes)
 Get the mass fluxes [kg/m^2/s], given the thermodynamic state at two nearby points. More...
 
virtual void getMultiDiffCoeffs (const size_t ld, doublereal *const d)
 Return the Multicomponent diffusion coefficients. Units: [m^2/s]. More...
 
virtual void setParameters (const int type, const int k, const doublereal *const p)
 Set model parameters for derived classes. More...
 
void setVelocityBasis (VelocityBasis ivb)
 Sets the velocity basis. More...
 
VelocityBasis getVelocityBasis () const
 Gets the velocity basis. More...
 
virtual doublereal bulkViscosity ()
 The bulk viscosity in Pa-s. More...
 
virtual doublereal ionConductivity ()
 The ionic conductivity in 1/ohm/m. More...
 
virtual void getSpeciesIonConductivity (doublereal *const ionCond)
 Returns the pure species ionic conductivity. More...
 
virtual void mobilityRatio (double *mobRat)
 Returns the pointer to the mobility ratios of the species in the phase. More...
 
virtual void getSpeciesMobilityRatio (double **mobRat)
 Returns the pure species limit of the mobility ratios. More...
 
virtual void selfDiffusion (doublereal *const selfDiff)
 Returns the self diffusion coefficients of the species in the phase. More...
 
virtual void getSpeciesSelfDiffusion (double **selfDiff)
 Returns the pure species self diffusion in solution of each species. More...
 
virtual doublereal electricalConductivity ()
 The electrical conductivity (Siemens/m). More...
 
virtual void getFluidMobilities (doublereal *const mobil_f)
 Get the fluid mobilities (s kmol/kg). More...
 
virtual bool initLiquid (LiquidTransportParams &tr)
 Called by TransportFactory to set parameters. 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

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

Protected Attributes

vector_fp m_cond
 vector of species thermal conductivities (W/m /K) More...
 
doublereal m_lambda
 Internal storage for the calculated mixture thermal conductivity. More...
 
bool m_spcond_ok
 Update boolean for the species thermal conductivities. More...
 
bool m_condmix_ok
 Update boolean for the mixture rule for the mixture thermal conductivity. More...
 
- Protected Attributes inherited from GasTransport
vector_fp m_molefracs
 Vector of species mole fractions. More...
 
doublereal m_viscmix
 Internal storage for the viscosity of the mixture (kg /m /s) More...
 
bool m_visc_ok
 Update boolean for mixture rule for the mixture viscosity. More...
 
bool m_viscwt_ok
 Update boolean for the weighting factors for the mixture viscosity. More...
 
bool m_spvisc_ok
 Update boolean for the species viscosities. More...
 
bool m_bindiff_ok
 Update boolean for the binary diffusivities at unit pressure. More...
 
int m_mode
 Type of the polynomial fits to temperature. More...
 
DenseMatrix m_phi
 m_phi is a Viscosity Weighting Function. size = m_nsp * n_nsp More...
 
vector_fp m_spwork
 work space length = m_kk More...
 
vector_fp m_visc
 vector of species viscosities (kg /m /s). More...
 
std::vector< vector_fpm_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_fpm_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_fpm_condcoeffs
 temperature fits of the heat conduction More...
 
std::vector< vector_intm_poly
 Indices for the (i,j) interaction in collision integral fits. More...
 
std::vector< vector_fpm_omega22_poly
 Fit for omega22 collision integral. More...
 
std::vector< vector_fpm_astar_poly
 Fit for astar collision integral. More...
 
std::vector< vector_fpm_bstar_poly
 Fit for bstar collision integral. More...
 
std::vector< vector_fpm_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
thermo_tm_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 MixTransport implements mixture-averaged transport properties for ideal gas mixtures.

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

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

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

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

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

The thermal conductivity is computed from the following mixture rule:

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

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

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

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

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

Definition at line 56 of file MixTransport.h.

Constructor & Destructor Documentation

◆ MixTransport()

Default constructor.

Definition at line 16 of file MixTransport.cpp.

Member Function Documentation

◆ transportType()

virtual std::string transportType ( ) const
inlinevirtual

Identifies the Transport object type.

Each derived class should override this method to return a meaningful identifier.

Reimplemented from Transport.

Reimplemented in IonGasTransport, and UnityLewisTransport.

Definition at line 62 of file MixTransport.h.

References GasTransport::m_mode.

◆ getThermalDiffCoeffs()

void getThermalDiffCoeffs ( doublereal *const  dt)
virtual

Return the thermal diffusion coefficients.

For this approximation, these are all zero.

Parameters
dtVector of thermal diffusion coefficients. Units = kg/m/s

Reimplemented from Transport.

Definition at line 57 of file MixTransport.cpp.

References Transport::m_nsp.

◆ thermalConductivity()

doublereal thermalConductivity ( )
virtual

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

The thermal conductivity is computed from the following mixture rule:

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

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

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

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

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

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

Reimplemented from Transport.

Reimplemented in IonGasTransport.

Definition at line 38 of file MixTransport.cpp.

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

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

◆ getMobilities()

void getMobilities ( doublereal *const  mobil)
virtual

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

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

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

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

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

Reimplemented from Transport.

Reimplemented in IonGasTransport.

Definition at line 29 of file MixTransport.cpp.

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

◆ update_T()

void update_T ( )
virtual

Update the internal parameters whenever the temperature has changed.

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

Reimplemented from GasTransport.

Definition at line 89 of file MixTransport.cpp.

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

Referenced by IonGasTransport::getMixDiffCoeffs(), MixTransport::getSpeciesFluxes(), IonGasTransport::thermalConductivity(), MixTransport::thermalConductivity(), and IonGasTransport::viscosity().

◆ update_C()

void update_C ( )
virtual

Update the internal parameters whenever the concentrations have changed.

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

Implements GasTransport.

Definition at line 106 of file MixTransport.cpp.

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

Referenced by IonGasTransport::getMixDiffCoeffs(), MixTransport::getSpeciesFluxes(), IonGasTransport::thermalConductivity(), MixTransport::thermalConductivity(), and IonGasTransport::viscosity().

◆ getSpeciesFluxes()

void getSpeciesFluxes ( size_t  ndim,
const doublereal *const  grad_T,
size_t  ldx,
const doublereal *const  grad_X,
size_t  ldf,
doublereal *const  fluxes 
)
virtual

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

Units for the returned fluxes are kg m-2 s-1.

The diffusive mass flux of species k is computed from

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

Parameters
ndimNumber of dimensions in the flux expressions
grad_TGradient of the temperature (length = ndim)
ldxLeading dimension of the grad_X array (usually equal to m_nsp but not always)
grad_XGradients of the mole fraction. Flat vector with the m_nsp in the inner loop. length = ldx * ndim
ldfLeading dimension of the fluxes array (usually equal to m_nsp but not always)
fluxesOutput of the diffusive mass fluxes. Flat vector with the m_nsp in the inner loop. length = ldx * ndim

Reimplemented from Transport.

Definition at line 64 of file MixTransport.cpp.

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

◆ init()

void init ( thermo_t 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
thermoPointer to the ThermoPhase object
modeChemkin compatible mode or not. This alters the specification of the collision integrals. defaults to no.
log_levelDefaults to zero, no logging

Reimplemented from GasTransport.

Reimplemented in IonGasTransport.

Definition at line 23 of file MixTransport.cpp.

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

◆ pressure_ig()

doublereal pressure_ig ( ) const
inlineprotected

Calculate the pressure from the ideal gas law.

Definition at line 156 of file MixTransport.h.

References Cantera::GasConstant, Transport::m_thermo, Phase::molarDensity(), and Phase::temperature().

◆ updateCond_T()

void updateCond_T ( )
protected

Update the temperature dependent parts of the species thermal conductivities.

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

Definition at line 120 of file MixTransport.cpp.

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

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

Member Data Documentation

◆ m_cond

vector_fp m_cond
protected

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

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

Definition at line 174 of file MixTransport.h.

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

◆ m_lambda

doublereal m_lambda
protected

Internal storage for the calculated mixture thermal conductivity.

Units = W /m /K

Definition at line 180 of file MixTransport.h.

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

◆ m_spcond_ok

bool m_spcond_ok
protected

Update boolean for the species thermal conductivities.

Definition at line 183 of file MixTransport.h.

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

◆ m_condmix_ok

bool m_condmix_ok
protected

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

Definition at line 186 of file MixTransport.h.

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


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