Structural and dielectric properties of 1,4-dioxane : water mixtures

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.