Druchok, M. and Hribar-Lee, B. and Krienke, H. and Vlachy, Vojko (2008) A Molecular Dynamics study of short-chain polyelectrolytes in explicit water: Toward the origin of ion-specific effects. CHEMICAL PHYSICS LETTERS, 450 (4-6). pp. 281-285. ISSN 0009-2614,
Full text not available from this repository. (Request a copy)Abstract
We present all atom explicit water Molecular Dynamics simulation results for the structure of short (six monomer units) aliphatic ionenes in mixtures with a low-molecular weight electrolyte. The SPC/E model was used to describe water. Long-range effects were taken into account via the Ewald summation procedure. The results indicate that strongly hydrated ions such as F- cannot approach the nitrogen atom on the oligoion. In contrast, weakly hydrated V ions accumulate close to the oligoion. These findings are consistent with the thermodynamic data and ongoing measurements of the dielectric relaxation in ionene solutions. (C) 2007 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COLLIGATIVE PROPERTIES; FORCE-FIELD; SIMULATIONS; SOLVATION; ENERGY; CONDUCTANCE; POTENTIALS; HYDRATION; DILUTION; SOLVENTS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 Nov 2020 06:23 |
| Last Modified: | 11 Nov 2020 06:23 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31515 |
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