With
the increase in high gas mines in the low coal rank mining
area in the northwestern part of China, high gas mines in the low-rank
coal mining area have caused many gas emission accidents. Coal is
a porous material, containing a large number of micropores (<2
nm), which can absorb large amounts of methane, so it is necessary
to explore methane adsorption in micropores of low-rank coal. In this
work, FTIR, HRTEM, and
13
C-NMR were used to test the macromolecular
structural parameters of Buertai coal, which was a kind of low-rank
Jurassic coal in northwestern China. The results showed that the aromatic
structural units in the Buertai coal structure mainly consist of naphthalene,
anthracene, and phenanthrene. The fat structure mainly occurs in the
form of aliphatic side chains, cycloalkanes, and other compounds.
The oxygen atoms are present in the form of carbonyl groups, ether
bonds, and phenol groups with a ratio of about 6:4:9. The nitrogen
atoms are present in the form of pyrrole and pyridine compounds. Finally,
the macromolecular structure model of Buertai coal was built, and
the calculated NMR spectrum from the model was very consistent with
the experimental NMR spectrum of Buertai coal. The relationship between
the macromolecular density and energy of Buertai coal was explored
using the Amorphous Cell module in the simulation software, Materials
Studios 8.0 (MS 8.0), and the density value at the lowest energy was
determined to be about 1.23 g/cm
3
. The pore structure parameters
of Buertai coal were also calculated. It was found that both pore
volume and void fraction decreased evenly as the diameter of the probe
molecule increased, but the surface area decreased rapidly when the
diameter of the probe molecule was 3.46 Å. All pore sizes were
found to be smaller than 10 Å from the pore size distribution
(PSD) curve of Buertai coal, which provided a lot of adsorption sites
for methane (CH
4
). The results of the CH
4
adsorption
simulation from Grand Canonical Monte Carlo (GCMC) showed that CH
4
is adsorbed inside the micropores of coal, and the adsorption
capacity of CH
4
depends on the diameters of micropores
when the micropores are less than 8.5 Å. There are many micropores
where CH
4
did not appear because these micropores are closed
and did not provide a channel for CH
4
to enter. The results
of experimental methane adsorption indicate that the excess adsorption
capacity from the GCMC simulation was very close to the experimental
results of Buertai coal. This work provides a new perspective to study
the methane adsorption behavior in micropores of coal.