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Molecular dynamics simulation of dense carbon dioxide fluid on amorphous silica surfaces

โœ Scribed by Xiaoning Yang; Zhijun Xu; Cuijuan Zhang

Book ID
108163157
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
664 KB
Volume
297
Category
Article
ISSN
0021-9797

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Molecular dynamics simulation of supercr
Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations
โœ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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