We report the results of a molecular dynamics simulation on the system KNO rH O. For the interaction between nitrate anion, water molecule, and potassium 3 2 cation, newly developed analytical potentials were employed whereas the waterαwater interactions were described with the MCYL potential. Water
A molecular dynamics study of an aqueous NaCl-solution
β Scribed by W. Dietz; Ph. Bopp; K. Heinzinger
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 186 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0020-1693
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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-
A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydrati