Modelling shear thinning of Imidazolium-based ionic liquids

被引：0
作者：
Yamada, Tatsuya [1 ,2 ]
Bonnaud, Patrick A. [1 ,2 ]
Tejima, Syogo [1 ]
Fujita, Jun-ichi [3 ]
机构：
[1] Res Org Informat Sci & Technol, Dept Computat Sci & Technol, Tokyo 1050013, Japan
[2] Univ Tsukuba, Tsukuba, Ibaraki 3058575, Japan
[3] Univ Tsukuba, Inst Appl Phys, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058573, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2023年 / 816卷
关键词：
Ionic liquids; Shear thinning; Eyring model; Molecular dynamics; PHYSICOCHEMICAL PROPERTIES; FORCE-FIELD; MOLECULAR SIMULATION; VISCOSITY; SALTS;
D O I：
10.1016/j.cplett.2023.140387
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：
We investigated rheological properties of 1-ethyl-3-methylimidazolium tetrafluoroborate as neat ionic liquid. We computed the shear viscosity at various shear rates using non-equilibrium molecular dynamics and observed a plateau regime prior to a decrease related to shear thinning. We employed a 1-dimensional diffusive model based on the Eyring one to investigate underlying molecular mechanisms. Shear thinning results from an apparent decrease of energy barriers encountered by ions when migrating from one metastable state to another one in a shear flow. Electrostatic interactions contribute to similar to 55% of those energy barriers. This method and findings set the basis for considering more complex ionic liquids.
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页数：7
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