LAUSR

Abstract In this paper, we explored material similarity between graphene and shale for methane (CH 4 ) adsorption in the shale gas recovery simulations. The reasons of choosing graphene to model shale have been clarified. Through theoretical analysis, we obtained the attenuation law of interaction potential between CH 4 and multilayer graphene. It indicates the adsorption energy of CH 4 on monolayer graphene is closest to that on shale. The limiting heat of adsorption of CH 4 on graphene was calculated by molecular dynamics (MD) simulation. The adsorption isotherms and adsorption heats on the monolayer graphene, whose width of the slit pore ranges from 2 nm to 11 nm, were calculated by using grand canonical Monte Carlo (GCMC) simulations at different temperatures. The computed adsorption heat is validated by experimental data, which indicates that the adsorption properties of CH 4 on shale are quite similar with that of CH 4 on graphene. Our study may provide a direct evidence of using graphene in modeling shale in simulating the shale gas adsorption/desorption.