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Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride

✍ Scribed by Chang, Tsun-Mei; Peterson, Kirk A.; Dang, Liem X.

Book ID
121491689
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
588 KB
Volume
103
Category
Article
ISSN
0021-9606

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Molecular dynamics simulations of liquid
Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models
✍ Haibo Yu; Daan P. Geerke; Haiyan Liu; Wilfred F. van Gunsteren πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 476 KB

## Abstract A polarizable model for simulation of liquid methanol, compatible with the COS/G2 water model, has been developed using the Charge‐on‐Spring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The Lennard–Jones parameters on the ox