Krienke, Hartmut and Vlachy, Vojko and Ahn-Ercan, Gudrun and Bako, Imre (2009) Modeling Tetraalkylammonium Halide Salts in Water: How Hydrophobic and Electrostatic Interactions Shape the Thermodynamic Properties. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (13). pp. 4360-4371. ISSN 1520-6106,
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The explicit water molecular dynamics simulation was used to study tetramethyl ammonium and tetraethylammonium chloride and bromide solutions in water at 298 K. The outcome of the simulations in the form of various distribution functions was used to construct the solvent-averaged potentials between interacting molecules. In the next step, which involved the Ornstein-Zernike integral equation theory in the hypernetted chain approximation, these potentials were used to calculate the osmotic coefficients. We showed that this approach is able to explain the experimental results for the osmotic pressure of these salts.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EFFECTIVE INTERACTION POTENTIALS; MOLECULAR-DYNAMICS SIMULATIONS; EARTH METAL-IONS; AQUEOUS-SOLUTIONS; TETRAMETHYLAMMONIUM CHLORIDE; MONTE-CARLO; SPC/E WATER; TETRAETHYLAMMONIUM BROMIDE; ACTIVITY-COEFFICIENTS; HYDRATION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Sep 2020 07:02 |
| Last Modified: | 18 Sep 2020 07:02 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29134 |
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