Molecular dynamics simulations of kinetic isotope fractionation during the diffusion of ionic species in liquid water
β Scribed by Ian C. Bourg; Garrison Sposito
- Book ID
- 116503226
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 200 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0016-7037
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π SIMILAR VOLUMES
## Abstract With CarβParrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions
## Abstract **Symbiosis:** Farβinfrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).magnified image