Computer modeling of naphthalene

Journal Article · Wed Feb 01 04:00:00 EST 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.456654· OSTI ID:6549726

Sediawan, W B; Gupta, S; McLaughlin, E

Molecular dynamics simulations have been performed to model naphthalene using an anisotropic two-site pair potential with the interactions between these sites modeled using the modified Gaussian overlap potential. This potential works reasonably well for thermodynamic properties of saturated liquid naphthalene and is shown to be comparable to an isotropic ten-site potential for thermodynamics and microscopic liquid structure. Adding point quadrupoles to the interaction sites further improves the comparison for density of the saturated liquid. However, the effect of electrostatics on thermodynamics in this case is much less than that found earlier for liquid benzene. Feasibility of perturbation theory, for the nonpolar potential, is demonstrated through the reference fluid simulations. Predictive methods are discussed in site frame as well as center frame and in a preliminary testing the latter is shown to be qualitative for predicting the residual Helmholtz free energy. The idea of anisotropic site--site pair distribution function has also been discussed.

• Research Organization: Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803-7303
• OSTI ID: 6549726
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:3; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
AROMATICS
COMPUTERIZED SIMULATION
CONDENSED AROMATICS
DISTRIBUTION FUNCTIONS
ENERGY
FLUIDS
FREE ENERGY
FUNCTIONS
HYDROCARBONS
LIQUIDS
MECHANICS
NAPHTHALENE
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
SIMULATION
STATISTICAL MECHANICS
STRUCTURE FACTORS
THERMODYNAMIC PROPERTIES