Optimized intermolecular potential functions for liquid hydrocarbons

Journal Article · Tue Oct 30 23:00:00 EST 1984 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00334a030· OSTI ID:6087928

Jorgensen, W L; Madura, J D; Swenson, C J

Optimized intermolecular potential functions have been determined for hydrocarbons through Monte Carlo simulations of 15 liquids: methane, ethane, propane, n-butane, isobutane, n-pentane, isopentane, neopentane, cyclopentane, n-hexane, 1-butene, cis- and trans-2-butene, isobutene, and benzene. To achieve high accuracy, 12 unique group types were identified and their associated Lennard-Jones parameters were established. The average deviation from experiment for the computed densities and heats of vaporization is 2% and trends for isomeric series are reproduced. Conformation results were also obtained for five liquids and revealed no condensed-phase effects on the conformer populations. Structural analyses focus on trends as a function of chain length and branching of the monomers.

• Research Organization: Purdue Univ., West Lafayette, Indiana
• OSTI ID: 6087928
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 106:22; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

090110* -- Hydrocarbon Fuels-- Properties-- (1979-1989)
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALKANES
ALKENES
AROMATICS
BENZENE
BUTANE
BUTENES
DATA
ETHANE
EXPERIMENTAL DATA
FLUIDS
HEXANE
HYDROCARBONS
INFORMATION
LIQUIDS
METHANE
MOLECULAR STRUCTURE
MONTE CARLO METHOD
NUMERICAL DATA
ORGANIC COMPOUNDS
PENTANE
PROPANE