期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 189, 期 -, 页码 20-29出版社
ELSEVIER
DOI: 10.1016/j.molliq.2013.05.033
关键词
Ethylene glycol; Molecular dynamics; OPLS-AA force fields; Hydrogen-bonds; Visualization
资金
- Austrian Science Fund (FWF) [I200-N29]
- DK + Project on Computational Interdisciplinary Modeling [W1227-N16]
- RFBR [09-03091991, 11-03-01186a]
- Austrian Ministry of Science BMWF as part of the Unilnfrastrukturprogramm of the research center 'Scientific Computing' at the University of Innsbruck
Molecular dynamics simulations of liquid ethylene glycol described by the OPLS-AA force field were performed to gain insight into its hydrogen-bond structure. We use the population correlation function as a statistical measure for the hydrogen-bond lifetime. In an attempt to understand the complicated hydrogen-bonding, we developed new molecular visualization tools within the Vish Visualization shell and used it to visualize the life of each individual hydrogen-bond. With this tool hydrogen-bond formation and breaking as well as clustering and chain formation in hydrogen-bonded liquids can be observed directly. Liquid ethylene glycol at room temperature does not show significant clustering or chain building. The hydrogen-bonds break often due to the rotational and vibrational motions of the molecules leading to an H-bond half-life time of approximately 1.5 Ps. However, most of the H-bonds are reformed again so that after 50 ps only 40% of these H-bonds are irreversibly broken due to diffusional motion. This hydrogen-bond half-life time due to diffusional motion is 80.3 Ps. The work was preceded by a careful check of various OPLS-based force fields used in the literature. It was found that they lead to quite different angular and H-bond distributions. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据