The structure of liquid benzene

Abstract

Molecular dynamics simulation of liquid benzene is exploited to test the degree of sensitivity of the local structure to the intermolecular potential. Three effective potential models (based on a six Lennard-Jones centres potential) are investigated. The usually admitted picture of a liquid with quasi-crystalline short range molecular arrangement is shown to be very doubtful. Analysis of the crystalline structure predicted by the different interaction potentials indicates a manifest superiority of the only model including a point quadrupole at the centre of the benzene ring. © 1983 Taylor & Francis Group, LLC.SCOPUS: ar.jinfo:eu-repo/semantics/publishe