Molecular dynamics studies of aromatic hydrocarbon liquids: Annual progress report, September 1, 1986-August 31, 1987

Technical Report · Thu Jan 01 04:00:00 EST 1987

OSTI ID:5853163

McLaughlin, E; Gupta, S

Algorithms for molecular dynamics simulations on supercomputers have been developed and simulations performed for fluids of nonspherical molecules modeled using the following potentials: two-center and three-center Lennard-Jones potentials in order to study phase-equilibria in these fluids, oblate and prolate Gaussian overlap potential (original and modified potentials), and dipolar and quadrupolar spheres. Simulation results have been used to test predictive methods: a nonspherical reference potential based thermodynamic perturbation theory and a sphericalized potential method. Both these methods work well for fluids modeled using the modified Gaussian overlap potential and the sphericalized potential method is, surprisingly, shown to work well for polar fluids also. Work is underway to model liquid benzene. 17 refs.

• Research Organization: Louisiana State Univ., Baton Rouge (USA). Dept. of Chemical Engineering
• DOE Contract Number: FG05-86ER13632
• OSTI ID: 5853163
• Report Number(s): DOE/ER/13632-1; ON: DE88001473
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS
990210 -- Supercomputers-- (1987-1989)
ALGORITHMS
ALKANES
AROMATICS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
COMPUTERS
DIGITAL COMPUTERS
DOCUMENT TYPES
DYNAMICS
ENERGY
ETHANE
FLUIDS
FREE ENERGY
GAUSS POTENTIAL
HYDROCARBONS
ISOTHERMAL PROCESSES
LENNARD-JONES POTENTIAL
LIQUIDS
MATHEMATICAL LOGIC
MECHANICS
MOLECULES
MONTE CARLO METHOD
NUCLEON-NUCLEON POTENTIAL
ORGANIC COMPOUNDS
PERTURBATION THEORY
PHYSICAL PROPERTIES
POTENTIALS
PROGRESS REPORT
PROPANE
SIMULATION
SUPERCOMPUTERS
THERMODYNAMIC PROPERTIES