Molecular dynamics simulation of supercr
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Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak
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Article
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1996
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Elsevier Science
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English
โ 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