12.1.6. Gas phase

12.1.6.1. ALPHA_TRANSPORT(SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

The polarizability in transport data. [in cubic Angstroms].

12.1.6.2. C_PG0

Data Type: DOUBLE PRECISION

Specified constant gas specific heat [J/(kg.K) in SI].

12.1.6.3. CONFIG_TRANSPORT(SPECIES)

Data Type: INTEGER

  • \(1 \le Species \le 100\)

Geometrical configuration of molecule.

Table 12.34 Valid values

Name

Default?

Description

0

Monatomic

1

Linear

2

Nonlinear

12.1.6.4. DABG(SPECIES, SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

  • \(1 \le Species \le 100\)

Set constant binary diffusion coefficients if known [m^2/s in SI]

12.1.6.5. DIF_COEFF_KT

Data Type: LOGICAL

Compute diffusion coefficients from kinetic theory.

Table 12.35 Valid values

Name

Default?

Description

.FALSE.

◉

Use constant diffusion coefficients. Diffusion data can be obtained from:

  • Taylor, R & Krishna, R, Multicomponent Mass Transfer, Wiley, 1993, p. 134.

.TRUE.

Compute diffusion coefficients from kinetic theory. Parameters in Lennard-Jones intermolecular potential model can be obtained from:

  • Table E.1 in Transport Phenomena, by Bird-Stewart-Lightfoot, Wiley, 2002, p. 864.

  • Appendix E: Data. In Liquid-State Physical Chemistry https://doi.org/10.1002/9783527676750.app5

  • Appendix C in The Properties of Gases and Liquids by Reid-Prausnitz-Sherwood, McGraw-Hill, 1977, p. 678.

12.1.6.6. DIF_G0

Data Type: DOUBLE PRECISION

Specified constant gas diffusivity [m^2/s in SI].

12.1.6.7. DIF_THERMAL

Data Type: LOGICAL

Include thermal diffusion in multicomponent diffusion model.

Table 12.36 Valid values

Name

Default?

Description

.TRUE.

Compute thermal diffusion.

.FALSE.

◉

Ignore effects of thermal diffusion.

12.1.6.8. HB_GAMA_C

Data Type: DOUBLE PRECISION

Strain rate cutoff [1/s] in Herschel-Bulkley viscosity law.

12.1.6.9. HB_K0

Data Type: DOUBLE PRECISION

Consistency factor [Pa.s^n] in Herschel-Bulkley viscosity law.

12.1.6.10. HB_N

Data Type: DOUBLE PRECISION

  • Power law index (dimensionless) in Herschel-Bulkley viscosity law.

  • 0 < HB_n < 1 : Shear thinning fluid

  • HB_n = 1 : Bingham fluid

  • HB_n > 1 : Shear thickening fluid

12.1.6.11. HB_TAU0

Data Type: DOUBLE PRECISION

Bingham yield stress [Pa] in Herschel-Bulkley viscosity law.

12.1.6.12. K_G0

Data Type: DOUBLE PRECISION

Specified constant gas conductivity [J/(s.m.K) in SI].

12.1.6.13. KG_MODEL

Data Type: CHARACTER

Gas thermal conductivity model (default is temperature-dependent value for air).

Table 12.37 Valid values

Name

Default?

Description

CONSTANT

Constant thermal conductivity. K_g0 must be specified.

AIR

◉

Temperature-dependent model for air

LENNARD_JONES

Lennard-Jones model. Bird, R., Stewart, W. and Lightfoot, E. (2002) Transport Phenomena.2nd Edition, John Wiley and Sons, New York. Eq.(9.3-13) on Page 275 for the calculation of thermal conductivity. Eq.(E.2-1) on Page 866 for the collision integral.

CANTERA_POLY

Polynomial fit from species transport data using cantera. https://cantera.org/dev/cxx/d8/d58/classCantera_1_1GasTransport.html#a267d20cdea7486fe84e722ee82d84b20

USR

User-defined function

12.1.6.14. LJEPS(SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

Epsilon/k coefficient in Lennard-Jones potential [in Kelvin].

12.1.6.15. LJSIG(SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

Sigma coefficient in Lennard-Jones potential [in Angstrom].

12.1.6.16. MU_G0

Data Type: DOUBLE PRECISION

Specified constant gas viscosity [Pa.s in SI].

12.1.6.17. MU_G_MODEL

Data Type: CHARACTER

Gas viscosity model (default is Sutherland’s law).

Table 12.38 Valid values

Name

Default?

Description

CONSTANT

Constant viscosity

SUTHERLAND

◉

Sutherland’s law

HERSCHEL-BULKLEY

Herschel-Bulkley (non-Newtonian) model

LENNARD_JONES

Lennard-Jones model. Bird, R., Stewart, W. and Lightfoot, E. (2002) Transport Phenomena.2nd Edition, John Wiley and Sons, New York. Eq.(1.4-14) on Page 26 for the calculation of viscosity. Eq.(E.2-1) on Page 866 for the collision integral.

CANTERA_POLY

Polynomial fit from species transport data using cantera. https://cantera.org/dev/cxx/d8/d58/classCantera_1_1GasTransport.html#a267d20cdea7486fe84e722ee82d84b20

USR

User-defined function

12.1.6.18. MU_TRANSPORT(SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

The dipole moment in transport data. [in Debye].

12.1.6.19. MULTI_COMPONENT_DIFFUSION

Data Type: LOGICAL

Solve the multicomponent diffusion model.

Table 12.39 Valid values

Name

Default?

Description

.TRUE.

Include multicomponent diffusion model in species equation.

.FALSE.

◉

Do not include multicomponent diffusion model.

12.1.6.20. MW_AVG

Data Type: DOUBLE PRECISION

Average molecular weight of gas [kg/kmol in SI]. Used in calculating the gas density for non-reacting flows when the gas composition is not defined.

12.1.6.21. MW_G(SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

Molecular weight of gas species [kg/kmol in SI].

12.1.6.22. NMAX_G

Data Type: INTEGER

Number of species comprising the gas phase.

12.1.6.23. POLY_KG(SPECIES, INDEX)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

  • \(1 \le Index \le 5\)

The fitted polynomial for species thermal conductivity from Cantera based on the transport data.

12.1.6.24. POLY_MU_G(SPECIES, INDEX)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

  • \(1 \le Index \le 5\)

The fitted polynomial for species viscosity from Cantera based on the transport data.

12.1.6.25. RO_G0

Data Type: DOUBLE PRECISION

Specified constant gas density [kg/m^3 in SI]. An equation of state, the ideal gas law by default, is used to calculate the gas density if this parameter is undefined. The value may be set to zero to make the drag zero and to simulate granular flow in a vacuum. For this case, users may turn off solving for gas momentum equations to accelerate convergence.

12.1.6.26. SL_MUREF

Data Type: DOUBLE PRECISION

Reference gas viscosity [Pa.s in SI] in the Sutherland’s law.

12.1.6.27. SL_S

Data Type: DOUBLE PRECISION

Sutherland constant [K] in the Sutherland’s law.

12.1.6.28. SL_TREF

Data Type: DOUBLE PRECISION

Reference temperature [K] in the Sutherland’s law.

12.1.6.29. SPECIES_ALIAS_G(SPECIES)

Data Type: CHARACTER

  • \(1 \le Species \le 100\)

User defined name for gas phase species. Aliases are used in specifying chemical equations and must be unique.

12.1.6.30. SPECIES_G(SPECIES)

Data Type: CHARACTER

  • \(1 \le Species \le 100\)

Name of gas phase species as it appears in the materials database.

12.1.6.31. ZROT_TRANSPORT(SPECIES)

Data Type: DOUBLE PRECISION

  • \(1 \le Species \le 100\)

The rotational relaxation collision number at 298K. It is dimensionless.