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首页> 外文期刊>RSC Advances >Investigation of the melting of ionic liquid [emim] [PF6] confined inside carbon nanotubes using molecular dynamics simulations
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Investigation of the melting of ionic liquid [emim] [PF6] confined inside carbon nanotubes using molecular dynamics simulations

机译：使用分子动力学模拟研究了离子液体[emim] [emim] [PF6]围绕碳纳米管的熔化

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摘要

We have performed molecular dynamics (MD) simulations to study the thermodynamics, structure, and dynamical behavior of 1-ethyl-3-methylimidazolium hexafluorophosphate [emim] [PF6] during the melting process inside carbon nanotubes (CNTs) with different radii. Our structural results indicate the layering behavior for the IL inside the zigzag and armchair CNTs with the local maximums in the densities close to the CNT walls. The sharp and intense peaks are also observed at low temperature. However, as the temperature increases, the peaks related to the layer structure near the CNT wall become broader and less intense. It is also shown that the average number of hydrogen bonds decreases as the temperature increases. The internal energy also increases slightly with increasing temperature, followed by a dramatic jump. The temperature at this jump merely corresponds to the starting melting temperature, and another turning point in the energy curve corresponds to the entirely molten temperature, observed to be nearly 500 and 900 K, respectively. It is also shown that the diffusion coefficient increases as the temperature increases and a dramatic increase in the diffusion of the IL molecules occurs at the same temperature as the jump in total energy and thus marks the melting transition without ambiguity.
机译：我们已经进行了分子动力学（MD）模拟，以研究用不同的半径碳纳米管（CNT）内的熔融过程中1-乙基-3-甲基咪唑六氟磷酸钙[emim] [PF6]的热力学，结构和动态行为。我们的结构结果表明了Zigzag和扶手椅内部的IL的分层行为，其局部最大值在靠近CNT壁的密度。在低温下也观察到急剧和强烈的峰。然而，随着温度的增加，与CNT壁附近的层结构相关的峰变得更宽，更不强烈。还表明，随着温度的增加，氢键的平均数减小。内部能量也随着温度的增加而略微增加，然后剧烈跳跃。该跳跃的温度仅对应于起始熔化温度，并且能量曲线中的另一个转弯点对应于完全熔融的温度，观察到接近500和900 k。还表明，随着温度的增加并且IL分子的扩散的显着增加，扩散系数增加在与总能量的跳跃相同的温度下发生，因此在不模糊的情况下标记熔化的转变。

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