✦ LIBER ✦
Molecular dynamics simulation of organic glass formers: I.ortho-terphenyl and 1,3,5-tri-?-naphthyl benzene
✍ Scribed by Ou, Jane J.; Chen, Shaw H.
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 225 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A computer code was prepared for the molecular dynamics MD simulation of a multimolecular system to atomic resolution. Based on a widely ãccepted force field and aided by simulated annealing of single molecules, V ãnd E were computed for ortho-terphenyl and 1,3,5-tri-␣-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.