To simplify the analysis of the adsorption of methane
by coal,
single-walled carbon nanotubes (SWCNTs), slit graphene lamellae, and
bituminous coal pore models were constructed, and the adsorption of
methane molecules in the three models was studied using molecular
dynamics and density functional theory. The results show that methane
molecules cannot be adsorbed within carbon nanotubes with a pore size
of 0.5 nm. In carbon nanotubes with a pore size of 1 nm, adsorbed
methane is influenced by the inner wall of the SWCNTs to induce dipoles
and to interact with nearby methane molecules. In large-pore-size
carbon nanotubes and graphene sheets, methane molecules adsorb and
accumulate on the wall surface to form adsorption rings, the thickness
of which gradually increases with the pore size under the effect of
curvature, ranging from 0.455 to 0.521 nm. This criterion for adsorption
was applied to the pore model of bituminous coal, and 52 adsorbed
methane states were determined. Furthermore, the Brunauer–Emmett–Teller
equation was used to fit the methane isothermal adsorption curve of
the bituminous coal pore model, and the adsorption quantity of methane
in a single molecular layer was 54, confirming that the adsorption
criterion of 0.521 nm is reasonable.