Transport coefficients of liquid CF/sub 4/ and SF/sub 6/ computed by molecular dynamics using polycenter Lennard-Jones potentials

Conference · Sun Jan 01 04:00:00 EST 1989 · Int. J. Thermophys.; (United States)

OSTI ID:5637311

Hoheisel, C

For several liquid states of CF/sub 4/ and SF/sub 6/, the shear and the bulk viscosity as well as the thermal conductivity were determined by equilibrium molecular dynamics (MD) calculations. Lennard-Jones four- and six-center pair potentials were applied, and the method of constraints were chosen for the MD. The computed Green-Kubo integrands show a steep time decay, and no particular longtime behavior occurs. The molecule number dependence of the results is found to be small, and 3 /times/ 10/sup 5/ integration steps allow an accuracy of about 10% for the shear viscosity and the thermal conductivity coefficient. Comparison with experimental data shows a fair agreement for CF/sub 4/, while for SF/sub 6/ the transport coefficients fall below the experimental ones by about 30%.

• Research Organization: Ruhr-Universitaet Bochum (Germnay, F.R.)
• OSTI ID: 5637311
• Report Number(s): CONF-880606-
• Conference Information: Journal Name: Int. J. Thermophys.; (United States) Journal Volume: 10:1
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
42 ENGINEERING
420400 -- Engineering-- Heat Transfer & Fluid Flow
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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON TETRAFLUORIDE
CORRELATION FUNCTIONS
DYNAMICS
ENERGY
EQUILIBRIUM
FLUIDS
FLUORIDES
FLUORINATED ALIPHATIC HYDROCARBONS
FLUORINE COMPOUNDS
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HALOGENATED ALIPHATIC HYDROCARBONS
KINETIC ENERGY
KUBO FORMULA
LENNARD-JONES POTENTIAL
LIQUIDS
MECHANICS
MOLECULES
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHYSICAL PROPERTIES
POTENTIAL ENERGY
POTENTIALS
PRESSURE DEPENDENCE
SHEAR
STATISTICAL MECHANICS
SULFUR COMPOUNDS
SULFUR FLUORIDES
THERMAL CONDUCTIVITY
THERMODYNAMIC PROPERTIES
THERMODYNAMICS
TRANSPORT THEORY
VISCOSITY