Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation
โ Scribed by Lyubartsev, Alexander P.; Laaksonen, Aatto
- Book ID
- 121357508
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 525 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
๐ 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-
Molecular simulation of dilute NaCl aqueous solutions are performed to study the thermodynamics and kinetics of Na+/Cl-speciation at high temperature. Using the SPC, the Pettitt-Rossky, and the Fumi-Tosi models for the water-water, the ion-water, and the ion-ion interactions respectively, we determi