Understanding
the
adsorption/diffusion
characteristics of CH
4
at low temperatures (<273.15
K) is of great significance not only for coal bed methane estimation
but also for gas disaster prevention and methane storage in deep coal
beds. In this work, the adsorption configurations of anthracite macromolecules
were constructed with Materials Studio, and then, the adsorption and
diffusion behaviors of CH
4
at 233.15–363.15 K were
simulated, respectively, using grand canonical Monte Carlo (GCMC)
and molecular dynamics (MD) algorithms. The results show that the
absolute adsorption capacities of CH
4
at low temperatures
are substantially larger than those at high temperatures, and the
adsorption amount further increases with the continued cooling at
a given sorption pressure. The isosteric heat of CH
4
adsorption
ranges from 8.715 to 11.746 kJ/mol, belonging to a spontaneous physical
adsorption. The self-diffusivity
D
s
of
CH
4
at low temperatures is substantially smaller than that
at high temperatures and further decreases with cooling. The most
probable velocity of CH
4
molecules (
v
p
) greatly decreases, and the number of gas molecules with
a higher energy is significantly reduced by a low temperature, resulting
in the diffusion inhibition of CH
4
.