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A molecular dynamics study of carbon dioxide in water: diffusion, structure and thermodynamics

✍ Scribed by M. IN HET PANHUIS C. H. PATTERSON R,


Book ID
111866516
Publisher
Taylor and Francis Group
Year
1998
Tongue
English
Weight
291 KB
Volume
94
Category
Article
ISSN
0026-8976

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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