Dielectric friction and solvation dynamics: A molecular dynamics study
Journal Article
·
· Journal of Physical Chemistry
- Univ. of Colorado, Boulder, CO (United States)
The van der Zwan-Hynes relation connecting the solvation time and the dielectric friction for a solute in a polar solvent is tested via molecular dynamics computer simulation. For partially and fully ionic diatomic solute pairs in a model polar aprotic solvent, for which there is considerable dielectric friction, the relation is found to be satisfied to within a factor of 2 and to correctly follow the trends observed for different solute pairs. Deficiencies of the relation are also discussed. Pronounced solute rotational caging associated with strong electrostatic solute-solvent interactions is also observed. 49 refs., 9 figs., 2 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 411985
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 10 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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