✦ LIBER ✦

Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

✍ Scribed by Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sako; Satoru Kuwajima

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 214 KB
Volume: 255
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00397-1

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✦ Synopsis

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures and self-diffusion coefficients calculated by the simulations for the NVT ensembles reproduce the experimental values.

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