Molecular dynamics simulation of solution structure and dynamics of aqueous sodium chloride solutions from dilute to supersaturated concentration
β Scribed by Hirohisa Uchida; Masakuni Matsuoka
- Book ID
- 108131885
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 115 KB
- Volume
- 219
- Category
- Article
- ISSN
- 0378-3812
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π SIMILAR VOLUMES
The concentration-dcpendcnt static dielectric constants of model NaCI-water solutions are calculated using molecular dynamics simulations. Water is rcpresentcd by the SPC model, modified to include intramolecular vibrations. Ion-water interactions are derived from ab imtio calculations, and the ion-
## Abstract A hybrid __ab initio__ QM/MM molecular dynamics simulation at the HartreeβFock level has been performed to investigate structural and dynamical parameters of the V^3+^ ion in dilute aqueous solution. A distorted octahedral structure with the average V^3+^βO distance of 1.99 Γ is evaluat