A fully consistent experimental and molecular simulation study of methane adsorption on activated carbon

The adsorption of pure methane in activated carbon Ecosorb was studied by combining grand canonical ensemble Monte Carlo molecular simulations and an experimental approach based on a gravimetric device. Experimental and calculated adsorption isotherms of methane were determined in supercritical conditions at 303.15 and 353.15 K and pressures up to 10 MPa. The comparison between both experimental and estimated data proves the consistency of the methodology used in this work, starting from the characterization of the porous media in terms of pore size distribution, the determination of the experimental adsorption isotherms, and the final estimation of computational results through estimated isotherms determination. Moreover, additional differential enthalpy of adsorption calculations were compared with experimental values obtained by means of a manometric/calorimetric technique. The good agreement shows the strength and the originality of this paper by combining experimental and computational homemade results allowing a complete characterization of the activated carbon substrate and its methane storage capacity.