Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies

被引：17
|
作者：
Liang, WC [1 ]
Li, HR [1 ]
Lei, Y [1 ]
Han, SJ [1 ]
机构：
[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 686卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
transport property; all-atom MD simulations; NMR; structure; interaction;
D O I：
10.1016/j.theochem.2004.08.024
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：
Two quantities eta(rel) and eta(rel)(E) are applied to study the nonideal acetone-water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the eta(rel)(E)'s of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data find good agreement of concentration dependence, which exhibits the cooperation effect. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：109 / 113
页数：5
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