Statistical Mechanical Study of Dimethyl- Sulfoxide/Water Eutectic Mixture by Molecular Dynamics Simulation

摘要

A molecular dynamics simulation study of the local structures and H-bond distribution for water and dimethyi-sulfoxide(DMSO) in the eutectic DMSO/Water mixture, 2H_2O:1DMSO, is presented. The temperature range studied was from room temperature down to - 68.5°C. The various site-site pair distribution functions (pdfs) were calculated and their temperature dependence was obtained. It is found that over the thermodynamic conditions investigated here DMSO forms hydrogen bonds with water molecules which are longer lived than water-water hydrogen bonds. A further analysis of the hydrogen bonds was undertaken and the degree of aggregation was obtained. Finally, the transport properties of the mixture has been calculated and compared with available experimental data.