Kerogen
is the main host of methane in most shale formations. Although
many studies focused on its isothermal adsorption, the relationship
between its methane adsorption capacity and structural characteristics
has yet been well addressed. The pore structures and methane adsorption
of four kinds of type-II kerogens with different maturities and at
a varying burial depth are studied using a combined approach of molecular
dynamics and grand canonical Monte Carlo simulations. Attributed to
the combined effect of temperature, pressure, and the surface structures
of kerogen, the methane adsorption capacity varies with the kerogen
maturity and the burial depth. A maximum methane adsorption is predicted
at the depth of 1–3 km, which agrees with the observations.
Meanwhile, a mismatch between the porosity change and the adsorption
change of kerogens is noted and then interpreted by the surface structure
evolution of kerogens. Analysis on the amorphous kerogens reveals
that the surface and bulk compositions of kerogens are different,
and the difference varies with the kerogen maturity. Methane adsorption
depends not only on the porosity but also on the proportion of aromatic
and aliphatic carbon atoms on the surface. The simulations are expected
to be useful for the reserve prediction and interpretation of shale
gas formations.