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Molecular-dynamics simulations of excess enthalpies in mixtures of supercritical carbon dioxide and neopentane

✍ Scribed by Richard L. Rowley; John L. Oscarson; Peter N. Slater; Neil F. Giles; Reed M. Izatt; William K. Tolley


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
495 KB
Volume
53
Category
Article
ISSN
0378-3812

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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