Woelki, Stefan and Kohler, Hans-Helmut and Krienke, Hartmut and Schmeer, Georg (2008) Improvements of DRISM calculations: symmetry reduction and hybrid algorithms. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10 (6). pp. 898-910. ISSN 1463-9076, 1463-9084
Full text not available from this repository. (Request a copy)Abstract
We present a symmetry-reduced version of the dielectrically-consistent reference interaction site model (DRISM) equation and an adaptation of the Labi'k-Malijevsky-Vonka hybrid algorithm for its numerical solution. This approach is used for the calculation of site-site correlation functions of water, acetone and a water-acetone mixture. Compared to the traditional Picard iteration of non-reduced DRISM theories, savings of more than 90% in computational time are obtained. The resulting site-site pair-correlation functions are in reasonable agreement with computer simulations.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INTERACTION SITE MODEL; INTEGRAL-EQUATION THEORY; MONTE-CARLO-SIMULATION; MOLECULAR-DYNAMICS SIMULATIONS; DENSITY-FUNCTIONAL THEORY; PARTIAL MOLAR VOLUME; NONUNIFORM POLYATOMIC SYSTEMS; AMBIENT AQUEOUS-SOLUTION; ALCOHOL-WATER MIXTURES; SOLVATION FREE-ENERGY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Analytische Chemie, Chemo- und Biosensorik |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Nov 2020 07:55 |
| Last Modified: | 23 Nov 2020 07:55 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31751 |
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