ISSN:
0192-8651
Keywords:
molecular dynamics simulation
;
ortho-terphenyl
;
1,3,5-tri-α-naphthyl benzene
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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, $\tilde V$ and $\tilde E$ were computed for ortho-terphenyl and 1,3,5-tri-α-naphthyl benzene across an extended range of temperatures. Although neither the simulation time (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 $\tilde V$ to within 2-7%, Tg to within 10 K, and ΔCp across Tg to within 10%. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 86-93, 1998
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
