The high conductivity of nanoprous carbons has a significant effect on adsorption of polar molecules; however, the mechanisms underlying this effect are not well-understood, and this effect is generally not considered in adsorption modeling. To investigate the impact of high host conductivity on the adsorption properties of vertical stacks of the graphene sheet, phenol vapor has been chosen as a simple polar adsorptive for our case studies. The influence of high surface conductivity of graphene is taken into account during Grand Canonical Monte Carlo (GCMC) simulations by considering the resulting image charges, and using the corresponding analytical solution to compute the electrostatic energy of the polar molecules confined between two infinite parallel conducting planes. We find that the consideration of the high conductivity affects the atomic configuration of the adsorbed molecules, based on our results for two different pore widths of 1 nm and 0.65 nm. Allowing for the high conductivity results in more stable energy levels, greater heat of adsorption and smaller distances between phenol molecules and the graphene sheet. There results are shown to be in accord with electronic density functional theory calculations, and literature experimental data. The contributions of different guest–guest (phenol–phenol) and guest-host (phenol and graphene) interactions between molecules are studied.

中文翻译：

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高吸附剂电导率对极性分子吸附的影响：苯酚在石墨烯片上的吸附模拟

纳米级碳的高电导率对极性分子的吸附有重要影响。然而，这种作用的机理尚不清楚，在吸附模型中通常不考虑这种作用。为了研究高主体电导率对石墨烯片垂直堆叠的吸附性能的影响，在我们的案例研究中，苯酚蒸汽被选作简单的极性吸附剂。在大正则蒙特卡罗（GCMC）模拟过程中，通过考虑所产生的图像电荷，并使用相应的解析解来计算限制在两个无限平行导电平面之间的极性分子的静电能，可以考虑石墨烯的高表面电导率的影响。 。基于我们对1 nm和0.65 nm两种不同孔径的结果，我们发现对高电导率的考虑会影响吸附分子的原子构型。允许高电导率导致更稳定的能级，更大的吸附热和酚分子与石墨烯片之间的距离更小。结果表明与电子密度泛函理论计算和文献实验数据一致。研究了分子之间不同的来宾-客体（苯酚-苯酚）和客体-主体（苯酚和石墨烯）相互作用的贡献。更高的吸附热和更小的酚分子与石墨烯片之间的距离。结果表明与电子密度泛函理论计算和文献实验数据一致。研究了分子之间不同的来宾-客体（苯酚-苯酚）和客体-主体（苯酚和石墨烯）相互作用的贡献。更高的吸附热和更小的酚分子与石墨烯片之间的距离。结果表明与电子密度泛函理论计算和文献实验数据一致。研究了分子之间不同的来宾-客体（苯酚-苯酚）和客体-主体（苯酚和石墨烯）相互作用的贡献。