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Indexed by:期刊论文
Date of Publication:2013-08-01
Journal:COMPUTATIONAL AND THEORETICAL CHEMISTRY
Included Journals:SCIE
Volume:1017
Page Number:126-135
ISSN No.:2210-271X
Key Words:Molecular dynamics simulation; Water; Dimethyl sulfoxide; Cluster
Abstract:Using molecular dynamics simulations, we study the structure, hydrogen bonding interaction, hydrophobic interaction and molecular aggregation in dimethyl sulfoxide (DMSO) aqueous solutions with different concentrations. In the mixture of low DMSO concentration (x(DMSO) <= 0.30), local tetrahedral structure of water is well preserved in the presence of DMSO molecules. DMSO molecules tend to associate with each other by methyl-methyl interaction. Cluster analysis shows that as concentration increases, spanning water cluster gradually breaks up and spanning DMSO cluster gradually forms. A bipercolation region is found in the molar fraction range (0.14-0.33), which is responsible for the nonideal behavior of self-diffusion of the compositions in the mixture. The present work highlights the hydrogen bonding water network and the hydrophobic DMSO network in the DMSO/water binary mixtures. (c) 2013 Published by Elsevier B.V.