Rheological behavior of ionic liquids: Analysis of the H-bond formation by molecular dynamics

被引：34
|
作者：
Blanco-Diaz, E. G. [1 ]
Castrejon-Gonzalez, E. O. [1 ]
Javier Alvarado, J. F. [1 ]
Estrada-Baltazar, A. [1 ]
Castillo-Borja, F. [2 ]
机构：
[1] Inst Tecnol Celaya, Dept Ingn Quim, Celaya 38010, Gto, Mexico
[2] Inst Tecnol Aguascalientes, Dept Ingn Quim, Aguascalientes 20256, Ags, Mexico
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2017年 / 242卷
关键词：
Ionic liquids; Molecular dynamics; Rheological behavior; Hydrogen bonds; Structure; HYDROGEN-BONDS; TEMPERATURE; VISCOSITY; NONEQUILIBRIUM; EQUILIBRIUM; SIMULATIONS; RELAXATION;
D O I：
10.1016/j.molliq.2017.06.128
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：
Equilibrium and non-equilibrium molecular dynamics simulations were performed with the aim to deepen in the understanding of ionic liquids molecular interactions. Hydrogen bonds (HBs) and the structure of ions for 1-butyl-3-methylimidazolium bis(trifluorometilsulfonil) imide ([bmim][TF2N]) were studied. The SLLOD equation of motion in an NVT ensemble at room conditions were solved to obtain the rheological behavior. The flow curve shows two regions: a first Newtonian plateau and a second shear thinning. We found that HBs play an important role in the shear viscosity for this ionic liquid, since the reduction in viscosity is in proportion to the reduction in the number of HBs. Results for viscosity are in good agreement with those reported experimentally. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：265 / 271
页数：7
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