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

共 27 条

[1] RATTLE - A VELOCITY VERSION OF THE SHAKE ALGORITHM FOR MOLECULAR-DYNAMICS CALCULATIONS [J].

ANDERSEN, HC .

JOURNAL OF COMPUTATIONAL PHYSICS, 1983, 52 (01) :24-34

[2]

BEHRENS P, 1995, ANGEW CHEM INT EDIT, V34, P2895

[3]

Braga D., 1995, J CHEM SOC CHEM COMM, V125

[4]

Desiraju G. R., 1999, The Weak Hydrogen Bond

[5] The C-H center dot center dot center dot O hydrogen bond: Structural implications and supramolecular design [J].

Desiraju, GR .

ACCOUNTS OF CHEMICAL RESEARCH, 1996, 29 (09) :441-449

[6] A simple relation between 1H NMR data and mixing enthalpy for systems with complex formation by hydrogen bonding [J].

Dohnal, V ;

Tkadlecová, M .

JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (47) :12307-12310

[7]

Dudek MJ, 1998, J COMPUT CHEM, V19, P548, DOI 10.1002/(SICI)1096-987X(19980415)19:5<548::AID-JCC7>3.0.CO

[8]

2-M

[9] FREEZING POINT CURVE OF DIMETHYL SULFOXIDE-WATER SOLUTIONS [J].

HAVEMEYER, RN .

JOURNAL OF PHARMACEUTICAL SCIENCES, 1966, 55 (08) :851-+

[10] Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids [J].

Jorgensen, WL ;

Maxwell, DS ;

TiradoRives, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (45) :11225-11236

← 1 2 3 →