Adsorbed natural gas is considered as the most promising method for CH4 storage in the future. The key is to find suitable adsorbents to achieve good absorption/desorption performance. Methods of grand canonical Monte Carlo and equilibrium molecular dynamic simulation were adopted in this article to research the adsorption and diffusion of CH4 in nanoporous carbons. Some factors influenced the adsorption and diffusion of CH4 in nanoporous carbons including the size of graphite slice unit

different density of nanoporous carbons and the surface functionalization of nanoporous carbons were investigated

respectively. Results showed that the types and proportions of graphite slices used to generate the nanoporous carbons had little impact on CH4 adsorption. The density of nanoporous carbons had an effect on CH4 adsorption. The optimal density of pristine nanoporous carbons was about 0.50 g·cm-3 and the optimal density of modified nanoporous carbons was at around 0.72 g·cm-3. When modified with different functional groups

the CH4 adsorption capacity in the modified nanoporous carbons was in the sequence of CH3-NPC > OH-NPC > CO-NPC > COOH-NPC > NPC. For the diffusion of CH4 nanoporous carbons

nanoporous carbons with low density and COOH group had high self-diffusion coefficient.