Geometric, energetic and dynamic criteria used for the search of hydrogen bonds in simulated water are discussed. Molecular dynamics computer simulation of a water droplet and bulk liquid water with periodic boundary conditions demonstrated that distribution of hydrogen bond lifetimes is very broad
Hydrogen bond lifetime distributions in computer-simulated water
โ Scribed by V. P. Voloshin; Yu. I. Naberukhin
- Book ID
- 106427708
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2009
- Tongue
- English
- Weight
- 189 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0022-4766
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๐ SIMILAR VOLUMES
Detailed analys-s of the hydrogen bondmg m water have been made from a Monte Carlo simulatton of the hquid at &C. Dlstrlbutmns for hydrogen bond numbers and angles are reported Most monomers are m three or four hydrogen bonds and the average hydrsben bond IS bent ca. 20ยฐ I \_ Background and procedur
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