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Shear dynamics of nanoconfined ionic liquids

机译:纳米受限离子液体的剪切动力学

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We used molecular dynamics simulations to study the structure and shear dynamics of two ionic liquids (ILs) featuring the same cation l-butyl-3-methyl-imidazolium or [BMIM], paired with bisftrifluoromethane-sulphonyDamide [NTF2] and tetrafluoroborate [BF4] anions, confined between two hydroxylated silica surfaces. The results demonstrate how the shape of IL molecules affects their layering structure at hydroxylated silica surfaces and how the layered structure of nanoconfined liquids determines their dynamical properties at the molecular level. When [BMIMHNTF2] is sheared, larger molecular fluctuations in the inner layers are required to stabilise the system, and the resulting dynamics is irregular. The alternating charged layers in [BMIMHBF4] allow the system to stabilise through smaller oscillations, and the layers appear to shear on top of each other in a laminar fashion. The simulated dynamics explains qualitatively the relative change in viscosity that the two ILs exhibit when confined, as has been observed in previous experiments.
机译:我们使用分子动力学模拟研究了具有相同阳离子l-丁基-3-甲基-咪唑鎓或[BMIM]的两种离子液体(ILs)以及双三氟甲烷-磺酰胺[NTF2]和四氟硼酸盐[BF4]的结构和剪切动力学。阴离子,限制在两个羟基化二氧化硅表面之间。结果表明,IL分子的形状如何影响其在羟基化二氧化硅表面的分层结构,以及纳米受限液体的分层结构如何确定其在分子水平上的动力学性质。剪切[BMIMHNTF2]时,需要在内层中较大的分子波动来稳定系统,并且产生的动力学是不规则的。 [BMIMHBF4]中的交替带电层使系统能够通过较小的振荡稳定下来,并且这些层似乎以层状形式相互剪切。如先前实验中所观察到的那样,模拟的动力学定性地解释了两个IL封闭时表现出的相对粘度变化。

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