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

被引：49

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

基金：

中国国家自然科学基金;

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

页码：542 / 548

页数：7

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