Role of pore geometry in gas separation using nanoporous graphene – A study in contrast between equilibrium and non-equilibrium cases

Abstract

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.