| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5413706 | Journal of Molecular Liquids | 2006 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Gudrun Ahn-Ercan, Hartmut Krienke, Georg Schmeer,