Effect of the Shape and Size of Carbon Nanopores on Kinetic Properties of Molecular Hydrogen

机译：碳纳米孔的形状和尺寸对分子氢的动力学性质的影响

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A molecular dynamics simulation is performed to investigate the behavior of hydrogen molecules in carbon nanopores of slit-like, cylindrical and spherical shapes. The density of adsorbed gas is found to depend on the pore size. In the direction from the adsorbed layer to the pore center there appears a region with low gas density. The higher the gas density in the adsorbed layer, the higher the density decrease in the neighboring region. It is shown that the wall surface curvature is the main factor contributing to an increase in the adsorbed gas density with decreasing pore size. Therefore, the adsorbate density growth with decreasing pore size is most rapid in spherical pores.

机译：进行分子动力学模拟以研究狭缝状，圆柱形和球形碳纳米孔中氢分子的行为。发现吸附气体的密度取决于孔径。在从吸附层到孔中心的方向上，出现气体密度低的区域。吸附层中的气体密度越高，邻近区域的密度降低越高。结果表明，壁表面曲率是导致吸附气体密度的增加的主要因素，其孔径降低。因此，具有降低孔径的吸附密度生长在球形孔中最快。

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《Internation Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures》|2015年||共4页
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作者
A. V. Korchuganov; K. P. Zolnikov; D. S. Kryzhevich; S. G. Psakhie;
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原文格式 PDF
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中图分类 TB3-532;
关键词
nanoporous materials; adsorption; molecular dynamics; hydrogen; density distribution; size effect;

机译：纳米多孔材料;吸附;分子动力学;氢;密度分布;尺寸效应;

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Effect of the Shape and Size of Carbon Nanopores on Kinetic Properties of Molecular Hydrogen

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