Molecular dynamics computer simulation study of the solvation of quinuclidine in benzene
β Scribed by Maliniak, Arnold; Laaksonen, Aatto
- Book ID
- 120491655
- Publisher
- Taylor and Francis Group
- Year
- 1987
- Tongue
- English
- Weight
- 467 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The internal motion of benzene is studied in the gas phase at 30 and 300 K and in the liquid phase at 300 K by means of a molecular dynamics method based on a hybrid of quantum and molecular mechanical force fields. The fluctuations of bond lengths, bond angles and torsional angles are calculated an
The effect on solvation dynamics and energetics of the length and charge distribution of a model linear solvent has been determined. Solvent clustering around the ion is independent of the solvent molecule length if the solvent dipole terminus is attracted to the charged solute. In contrast, if they