Impact of adsorbent carbons and carbon surface conductivity on adsorption capacity of CO2, CH4, N2 and gas separation

We have explored the role of pore width, specific surface area, and conductivity nanoporous carbons on their adsorption capacity CO2, CH4, N2. Graphene sheets with a width 7.35 Å (522.65 m2/g) activated carbon (2445.38 been generated using user-written code Hybrid Reverse Monte Carlo (HRMC) algorithm. numerically shown that graphene enhance gas separation properties, i.e., CO2 CH4 from N2 in binary ternary mixtures. Impacts pre-defined charges C–H bonds also investigated Charge Simulation Method (CSM) algorithm implementation parallel GCMC code. Carbon does not change energy isosteric enthalpies are very close for both adsorbents. The heats compared experimental data literature.