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A Molecular Dynamics Study of Structure and Short-time Dynamics of Water in Kaolinite

✍ Scribed by Smirnov, Konstantin S.; Bougeard, Daniel


Book ID
126188807
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
181 KB
Volume
103
Category
Article
ISSN
0022-3654

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Structure and dynamics of waterβ€”molecula
✍ M. SokΓ³Ε‚; A. Dawid; Z. Dendzik; Z. Gburski πŸ“‚ Article πŸ“… 2004 πŸ› Elsevier Science 🌐 English βš– 248 KB

We carried out NPT ensemble classical molecular dynamics simulation of water in solid, liquid and gaseous state. The simulations were performed for two density cases-normal (r ΒΌ 1 g/cm 3 ) and lowered density (r ΒΌ 0:25 g/cm 3 ), for several values of temperature. The calculated structural and dynami