Amorphousness matters: its role on Nonpolar Gas Diffusion at the Nanoscale

The porosity of amorphous carbon materials plays a crucial role, significantly impacting gas diffusion and various applications such as catalysis, separation, and purification. In this study, molecular dynamics simulations were conducted to examine the effect of amorphousness on the diffusion of pure oxygen and methane, their 50% mixture, and a 50% mixture of methane and carbon dioxide. All simulations were carried out using LAMMPS software. The structures of the amorphous carbons (Structure ACM) and LAMMPS input files (MIX-CO2-CH4), are available in this repository.