Krienke, Hartmut and Schmeer, Georg (2004) Hydration of molecular anions with oxygen sites - a Monte Carlo study\. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 218 (6). pp. 749-764. ISSN 0942-9352
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Equilibrium properties of molecular model water (in pure phase and in electrolyte solutions) are calculated with the help of spatial pair correlation functions, starting from classical molecular pair interactions. Simulations were performed for a new simple water model derived from combined quantum-mechanical and statistical calculations in a SCF/SSOZ scheme. Ion hydration of molecular anions with oxygen sites such as nitrate and perchlorate ions is of special interest when compared with hydration structures of spherical atomic anions like the halide ions. The water structure around the different solutes, and their influence on solution properties, is discussed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AIR/WATER INTERFACE; ORNSTEIN-ZERNIKE; AQUEOUS-SOLUTION; SOLVATION; WATER; SIMULATIONS; IONS; ACETONITRILE; MIXTURES; ACETONE; solvation; ions; water |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Alumni or Retired Professors > Prof. Dr. Georg Schmeer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Jul 2021 09:31 |
| Last Modified: | 27 Jul 2021 09:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/38299 |
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