Influence of the Size and Wall Curvature of Nanopores on the Gas Distribution Pattern in Them
S. G. Psakh'e1,2, K. P. Zol'nikov1, A. V. Korchuganov1, D. S. Kryzhevich1, Yu. V. Grinyaev1
1Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, Tomsk, 634055, Russia
2Tomsk Polytechnic University, Tomsk, 634050, Russia
Keywords: нанопористые материалы, адсорбция, молекулярная динамика, водород, распределение плотности, nanoporous materials, adsorption, molecular dynamics, hydrogen, density distribution
Abstract
The behavior of hydrogen molecules in carbon nanopores of different shapes (slit, cylindrical, and spherical) is investigated using the molecular dynamics method. It is shown that an adsorbed molecular layer with increased density is formed near the nanopore walls, and dynamic equilibrium is established between this layer and the gas in the central region of the nanopore. The distribution of the density of gas molecules over the cross section is found to depend on the size and curvature walls of the nanopores: with a reduction in the size of the nanopores, the density of the adsorbate increases more rapidly in spherical nanopores, whose walls are characterized by greater mean curvature.
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