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-
โฆ LIBER โฆ
Dielectric response of concentrated NaCl aqueous solutions: Molecular dynamics simulations
โ Scribed by Zasetsky, Alexander Yu.; Svishchev, Igor M.
- Book ID
- 115514109
- Publisher
- American Institute of Physics
- Year
- 2001
- Tongue
- English
- Weight
- 550 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0021-9606
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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