A Monte Carlo simulation study of the solvent effect on the relative free energies of solvation and the partition coefficients of organic solutes
β Scribed by Hag-Sung Kim
- Book ID
- 108313178
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 82 KB
- Volume
- 317
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
In the present work we have carried out a Monte Carlo simulation of a dissociative electron transfer reaction in a polar solvent. In particular, we have chosen as a very simple model the electrochemical reduction of hydrogen fluoride to give a hydrogen atom and a fluoride anion in a dipolar solvent.
The influence of ordered regions (micro crystallites and aggregates) in the other wise disordered polymer host matrix on field and temperature dependence of mobility (l) has been simulated. Increase in concentration of ordered regions leads to increase in magnitude of mobility and in high field regi