理解“角落”的影响：流体在矩形纳米孔中的吸附

本文通过巨正则系综Monte Carlo方法研究了不同孔径下氮气、氢气和甲烷在方孔和矩形孔中的吸附。比较了三种势能模型后,采用了最合理的点对点模型。比较了77K时流体在圆柱状孔、方孔和矩形孔的吸附。由于“角”的影响,在方孔和矩形孔内有明显的润湿效应,而圆柱状孔内则没有。文章中比较了氢气和甲烷在三种不同的孔内吸附的情况。研究表明：氢气在方孔内的吸附能力最强,在低压时尤为显著,这是因为“角落”处势能重叠的作用。结果显示在低压时,“角”的存在对流体的吸附和相行为有较强的影响。

Understanding the Effect of Corners: Adsorption of Fluids in Three Different Shapes of Nanopores

Adsorption of nitrogen, hydrogen and methane in square and rectangular nanopores of various sizes has been studied by grand canonical Monte Carlo simulations (GCMC). By comparison of three kinds of potential models, it was found that the site‐site model was more rational, which was therefore used in the work. Adsorption behavior of fluids in square, rectangular and cylindrical pores at T=77 K was compared. Prewetting was found in the corners of the square and rectangular pores, which is absent in the cylindrical pores. Adsorption of hydrogen and methane in the three kinds of pores was compared. Among them, the adsorption uptake of hydrogen in the square pore is highest, especially at low pressures, because the effect of potential superposition in the "corners" makes an important contribution to hydrogen adsorption. The results indicate that the presence of corners has a profound effect upon the adsorption and phase behavior of fluids at low pressures.