This study probes the effect of pore geometry for separation of H₂ and CH₄ mixture using molecular dynamics.The effect of pore geometry on the permeation of gas is characterized by geometric factors such as minor axis, eccentricity and jaggedness of the pore. We study differences between equilibrium and non-equilibrium simulations. It is found that equilibrium simulations capture the effect of pore geometry less. We also study the role of inter molecular blocking in such gas mixtures. An elliptical pore 20 geometry with minor axis length of 5.67 Å is proposed as the best design for a highly H₂ selective membrane.

中文翻译：

---

纳米孔石墨烯在气体分离中孔隙几何结构的作用–平衡和非平衡情况的对比研究

本研究利用分子动力学方法探讨了孔几何学对H ₂和CH ₄混合物分离的影响。孔几何学对气体渗透的影响通过短轴，孔的偏心率和锯齿状等几何因素来表征。我们研究平衡和非平衡模拟之间的差异。发现平衡模拟较少捕获孔几何形状的影响。我们还研究了分子间阻断在这种气体混合物中的作用。椭圆形孔20几何形状的短轴长为5.67Å，被认为是高度H ₂选择性膜的最佳设计。