An all-atom simulation study on intermolecular interaction of DMSO-water system

被引：47
|
作者：
Lei, Y [1 ]
Li, HR [1 ]
Han, SJ [1 ]
机构：
[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 380卷 / 5-6期
关键词：
D O I：
10.1016/j.cplett.2003.09.064
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An all-atom dimethyl sulfoxide (DMSO) model and a TIP5P water model have been adopted for molecular dynamics simulation. Two new qualities eta(rel)(E) and eta(rel) are introduced to describe the anomalous nonideal behaviors of DMSO-water mixtures. The simulation is compared with chemical shift and excess enthalpy of mixing, which shows good concentration dependences. In addition, our all-atom simulation also indicates that the C-H groups of DMSO may interact with the oxygen atoms of water and DMSO. The weak C-(HO)-O-... contacts and the strong O-(HO)-O-... hydrogen bonds represent the consistent concentration dependences, which exhibits the cooperation effect. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：542 / 548
页数：7
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