Molecular Simulations on Gas Diffusion in Nanoporous Carbon

1. Introduction In this work, we utilized molecular dynamics simulations to investigate gas diffusion in realistic nanoporous carbon models. We will focused on how the structure of the porous medium affects the gas diffusion. The porous structural features of interests include topological defects, dangling bonds, size and connectivity of the pores. Through a mimetic virtual synthesis routine, porous structures with distinct structural signatures will be generated. Gas molecules including argon and nitrogen are then introduced to those porous structures. Gas molecules are driven by a virtual membrane with asymmetric permeability, thus transport diffusivity are obtained and are correlated to the porous structure.