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Polycarbonate Simulations with a Density Functional Based Force Field

✍ Scribed by Ballone, P.; Montanari, B.; Jones, R. O.; Hahn, O.

Book ID: 127352521
Publisher: American Chemical Society
Year: 1999
Tongue: English
Weight: 290 KB
Volume: 103
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp9902598

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## Abstract The use of Buckingham (exp‐6) van der Waals potentials in molecular dynamics (MD) simulations can quite successfully reproduce experimental thermodynamic data at low densities. However, they are less successful in producing a description of the repulsive regions of the potential energy