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Enhanced ordering reduces electric susceptibility of liquids confined to graphene slit pores

机译:增强的有序性降低了局限于石墨烯狭缝孔的液体的电敏感性

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摘要

The behaviours of a range of polar and non-polar organic liquids (acetone, ethanol, methanol, N-methyl-2-pyrrolidone (NMP), carbon tetrachloride and water) confined to 2D graphene nanochannels with thicknesses in the range of 4.5 Å to 40 Å were studied using classical molecular dynamics and hybrid density functional theory. All liquids were found to organise spontaneously into ordered layers parallel to the confining surfaces, with those containing polar molecules having their electric dipoles aligned parallel to such surfaces. In particular, monolayers of NMP showed remarkable in-plane ordering and low molecular mobility, suggesting the existence of a previously unknown 2D solid-like phase. Calculations for polar liquids showed dramatically reduced static permittivities normal to the confining surfaces; these changes are expected to improve electron tunnelling across the liquid films, modifying the DC electrical properties of immersed assemblies of carbon nanomaterials.
机译:一系列极性和非极性有机液体(丙酮,乙醇,甲醇,N-甲基-2-吡咯烷酮(NMP),四氯化碳和水)的行为仅限于二维石墨烯纳米通道,其厚度范围为4.5至使用经典分子动力学和混合密度泛函理论研究了40Å。发现所有液体都自发地组织成平行于约束表面的有序层,其中含有极性分子的电偶极子平行于此类表面排列。特别是,NMP的单分子层显示出显着的面内有序性和低分子迁移率,表明存在一个以前未知的二维固相。极性液体的计算表明,垂直于约束表面的静电容率大大降低了。这些变化有望改善跨液膜的电子隧穿,改变碳纳米材料沉浸组件的直流电性能。

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