The transport and thermodynamic properties of 1-ethyl-3methyl imidazolium hexafluorophosphate ([EMIM][PF6]) ionic liquid encapsulated in carbon nanotubes or graphite represent a significant challenge in the development of Aluminum-ion batteries. To achieve high energy density in Aluminum-ion batteries, it is explored the use of ionic liquid solvents as electrolytes to enhance the ionic conductivity of the ionic liquid when encapsulated in carbon nanotubes as electrodes. The doping effects of sulfur and boron atoms in single-walled carbon nanotubes (SWCNTs) have been investigated to determine their impact on the ionic transfer number of the ionic liquid encapsulated in SWCNTs. The Green-Kubo formalism has been employed to calculate the ionic transfer number and electrical conductivity of the ionic liquid when encapsulated in SWCNTs doped with sulfur and boron atoms. The results obtained using the Green-Kubo formalism indicate that sulfur doping in SWCNTs, particularly in those with a larger radius, serves as a selective porous electrode material, significantly enhancing the electrical conductivity of the confined ionic liquid. Furthermore, the radial distribution function between the carbon alkyl groups in the ionic liquid and the carbon wall of the carbon nanotube, which is doped with sulfur and boron atoms, demonstrates that the doping effect does not alter the radial distribution function. The Green-Kubo result obtained for the electrical conductivity of the ([EMIM][PF6]) ionic liquid demonstrates excellent agreement with the experimental data.

中文翻译：

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化学修饰对碳纳米管封装离子液体离子电导率的影响及其在铝离子电池中的潜在应用

封装在碳纳米管或石墨中的1-乙基-3甲基咪唑六氟磷酸盐（[EMIM][PF6]）离子液体的输运和热力学性质是铝离子电池开发中的重大挑战。为了实现铝离子电池的高能量密度，人们探索使用离子液体溶剂作为电解质，以增强离子液体封装在碳纳米管作为电极时的离子电导率。研究了单壁碳纳米管 (SWCNT) 中硫和硼原子的掺杂效应，以确定它们对单壁碳纳米管 (SWCNT) 中封装的离子液体的离子转移数的影响。 Green-Kubo 形式被用来计算封装在掺杂硫和硼原子的 SWCNT 中的离子液体的离子转移数和电导率。使用Green-Kubo形式得到的结果表明，SWCNT中的硫掺杂，特别是半径较大的SWCNT，可作为选择性多孔电极材料，显着增强受限离子液体的电导率。此外，离子液体中的碳烷基与掺杂有硫和硼原子的碳纳米管的碳壁之间的径向分布函数表明，掺杂效应不会改变径向分布函数。 ([EMIM][PF6]) 离子液体电导率的 Green-Kubo 结果与实验数据非常吻合。