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Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

✍ Scribed by Balasubramanian, Sundaram; Kohlmeyer, Axel; Klein, Michael L.


Book ID
120306080
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
399 KB
Volume
131
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES


Molecular dynamics simulation of supercr
✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 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