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Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents

✍ Scribed by Bukowski, Robert; Szalewicz, Krzysztof; Chabalowski, Cary F.

Book ID
124055681
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
259 KB
Volume
103
Category
Article
ISSN
1089-5639

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✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 214 KB

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