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Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study

✍ Scribed by Jost, S.; Biswas, P.; Schuring, A.; Karger, J.; Bopp, Ph.A.; Haberlandt, R.; Fritzsche, S.


Book ID
120366370
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
283 KB
Volume
111
Category
Article
ISSN
1932-7447

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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