A dynamic hydrogen-bond criterion in the numerical simulation of water
β Scribed by G. G. Malenkov; M. M. Frank-Kamenetskii; A. G. Grivtsov
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1987
- Tongue
- English
- Weight
- 355 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
A detailed analysis of hydrogen bonding in supercritical water is made from Monte Carlo simulations along the 773 K isotherm over a wide range of pressures from 10 to 10000 MPa. It is shown that an energetic definition of H-bonding is much more effective in separating H-bonded and non-bonded molecul
A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydrati