Molecular dynamics simulation of a dilute aqueous solution of benzene
β Scribed by Linse, Per
- Book ID
- 111677811
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 912 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
## Abstract An __ab initio__ quantum mechanical charge field (QMCF) molecular dynamics simulation has been performed to study the structural and dynamical properties of a dilute aqueous HCl solution. The solute molecule HCl and its surrounding water molecules were treated at HartreeβFock level in c
Molecular dynamics simulations for aq solutions of methyl-a-and -/3-D-glucopyranoside, galactopyranoside and talopyranoside have been carried out. A single molecule surrounded by 252 SPC water molecules was used under periodic boundary conditions. Preference for the gt and gg orientations for the hy