Molecular dynamics simulation of organic glass formers: I. ortho-terphenyl and 1, 3, 5-tri-naphthyl benzene

Ž . ABSTRACT: A computer code was prepared for the molecular dynamics MD simulation of a multimolecular system to atomic resolution. Based on a widely ̃ accepted force field and aided by simulated annealing of single molecules, V ̃ and E were computed for ortho-terphenyl and 1,3,5-tri-a-naphthyl benzene across an extended range of temperatures. Although neither the simulation time Ž . Ž . 40]100 ps nor the system size 27 and 64 molecules appeared to affect the computational results to an appreciable extent, it was clear that a longer simulation time or a larger system tended to yield a more consistent set of data. In comparison to experimental observations, simulation was capable of ̃ representing V to within 2]7%, T to within 10 K, and DC across T to within g p g 10%. Q 1998 John Wiley & Sons, Inc. J Comput Chem 19: 86]93 1998