Grand Canonical Monte Carlo simulations for energy gases on PIM-1 polymer and silicalite-1

► We investigate the adsorption behavior of CH4 and H2 onto PIM-1 and silicalite-1 by Monte Carlo simulation. ► Adsorption amount of CH4 onto PIM-1 is higher than that onto silicalite-1 at 77 K but lower than that at 298 K. ► Adsorption heat of CH4 is larger than H2. ► CH4 is more stably adsorbed onto silicalite-1 than onto PIM-1.