Ahn-Ercan, Gudrun and Krienke, Hartmut and Schmeer, Georg (2006) Structural and dielectric properties of 1,4-dioxane-water mixtures. JOURNAL OF MOLECULAR LIQUIDS, 129 (1-2). pp. 75-79. ISSN 0167-7322,
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Pure 1,4-dioxane and 1,4-dioxane - water mixtures are investigated in the framework of Monte Carlo (MC) simulations on the molecular Born-Oppenheimer (BO) level with classical interaction site models (ISM). Our proposed ISM for 1,4-dioxane [H. Krienke, G. Ahn Ercan, J. Barthel J.Mol.Liq. 109, 115 (2004)], the chair formation DXC and the twisted boat formation DXT, is used as well as the SPC/E model for water. Dielectric constants are calculated within the Monte Carlo simulations and by integral equation theories. (C) 2006 Elsevier B.V All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | X-RAY; WATER+1,4-DIOXANE MIXTURES; NEUTRON-DIFFRACTION; SODIUM-CHLORIDE; HARD-SPHERES; WATER; RELAXATION; CONDUCTIVITY; 35-DEGREES-C; SIMULATION; 1,4-dioxane; ISM molecules; Monte Carlo simulation; water; mixtures |
| 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: | 20 Jan 2021 10:18 |
| Last Modified: | 20 Jan 2021 10:18 |
| URI: | https://pred.uni-regensburg.de/id/eprint/33879 |
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