Nano Express Pub Date : 2021-03-19 , DOI: 10.1088/2632-959x/abed3f Nadia Ben Cheick Mansour 1 , Mohammed-Lamine Ouiten 1, 2 , Armand Soldera 3 , Anthony Szymczyk 2 , Aziz Ghoufi 1
In this work the parallel component of the static dielectric permittivity, of ionic liquids ultraconfined into flexible carbon nanotubes of radius of 1.2 nm and 2.4 nm is evaluated from molecular dynamics simulations. We show an enhancement of with respect to bulk value and a counter-intuitive temperature dependence. Indeed an increase of as a function of the temperature opposed to a bulk behavior is evidenced. Increase in is the result of the strong orientation of ionic liquid close to the pore wall. The temperature dependence is the consequence of the thermal fluctuations increasing the dipolar fluctuations such that the strong orientation is conserved. Eventually, we show a molecular stacking between [C4mim+][Tf2N−] and CNT decreasing dipolar fluctuations close to the CNT surface reducing .
中文翻译:
超限制在碳纳米管中的离子液体的静态介电常数
在这项工作中,静态介电常数的平行分量是从分子动力学模拟中评估的,离子液体被超限制在半径为 1.2 nm 和 2.4 nm 的柔性碳纳米管中。我们展示了体积值的增强和反直觉的温度依赖性。确实证明了与体积行为相反,作为温度函数的 。增加是靠近孔壁的离子液体强烈取向的结果。温度依赖性是热波动增加偶极波动的结果,因此强取向是守恒的。最终,我们展示了 [C 4 mim + ][Tf 2N - ] 和 CNT 减少,靠近 CNT 表面的偶极波动减少。