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Adsorption in Slit Pores and Pore-size Distribution: A Molecular Layer Structure Theory

机译:缝孔中的吸附和孔径分布:分子层结构理论

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摘要

A new approach is developed to analyze the thermodynamic properties of a sub-critical fluid adsorbed in a slit pore of activated carbon. The approach is based on a representation that an adsorbed fluid forms an ordered structure close to a smoothed solid surface. This ordered structure is modelled as a collection of parallel molecular layers. Such a structure allows us to express the Helmholtz free energy of a molecular layer as the sum of the intrinsic Helmholtz free energy specific to that layer and the potential energy of interaction of that layer with all other layers and the solid surface. The intrinsic Helmholtz free energy of a molecular layer is a function (at given temperature) of its two-dimensional density and it can be readily obtained from bulk-phase properties, while the interlayer potential energy interaction is determined by using the 10-4 Lennard-Jones potential. The positions of all layers close to the graphite surface or in a slit pore are considered to correspond to the minimum of the potential energy of the system.
机译:开发了一种新方法来分析吸附在活性炭狭缝孔中的亚临界流体的热力学性质。该方法基于一种表示,即被吸附的流体形成接近于光滑的固体表面的有序结构。该有序结构被建模为平行分子层的集合。这种结构允许我们将分子层的亥姆霍兹自由能表示为该层特有的固有亥姆霍兹自由能与该层与所有其他层和固体表面相互作用的势能之和。分子层的固有亥姆霍兹自由能是其二维密度的函数(在给定温度下),可以很容易地从体相性质中获得,而层间势能相互作用是使用10-4 Lennard确定的-琼斯潜力。靠近石墨表面或狭缝孔中的所有层的位置被认为对应于系统的势能的最小值。

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