Multiscale simulations to uncover the relationship between hydrogen bond and viscosity for ammonium-based ionic liquids

被引:10
|
作者
Ma, Yuan [1 ]
Zhang, Yue [1 ]
Zhang, Weiyi [1 ]
Heng, Panpan [1 ]
Wang, Li [1 ]
Zhang, Jinglai [1 ]
机构
[1] Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China
基金
中国国家自然科学基金;
关键词
Ionic liquid; Viscosity; Hydrogen bond; Molecular dynamics; Quantum chemistry; TRANSPORT-PROPERTIES; MOLECULAR-DYNAMICS; EXCHANGE; SYSTEM;
D O I
10.1016/j.molliq.2018.08.109
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
The knowledge of viscosity about ionic liquids is important for their large scale-up application. Although some theoretical models and experimental methods are developed to evaluate the viscosity, there are some common disadvantages for them including complexity, time consuming, and unreliable. It is necessary to develop a simple method to evaluate the viscosity. Even if the accurate value of viscosity could not be obtained, the relative sequence for a series of ionic liquids with similar structures is still beneficial for their applications. The relationship between hydrogen bond and viscosity for TBA pyruvate, TBA L-lactate, and TBA L-malate are studied by combination of molecular dynamics simulation and quantum chemistry methods. The strength of hydrogen bond in TBA L-malate is the larger resulting in the larger viscosity. In contrast, the number of hydrogen bond has a minor influence on the viscosity. It is expected that this study would provide some useful information to build the relationship between hydrogen bond and viscosity for task functionalized ionic liquids. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:839 / 846
页数:8
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