The internal part
of coal that is not in contact with oxygen will
undergo pyrolysis reaction due to heat conduction, and the active
groups generated can reverse-aggravate the degree of coal spontaneous
combustion. At present, a few studies have been conducted on the pyrolysis
mechanism of coal at different temperatures by using mutually validated
experimental and simulation methods, resulting in the mismatch between
the microscopic mechanism and macroscopic characteristics. In this
paper, DH lignite is taken as the research object, and its macromolecular
model is established. The pyrolysis reaction of lignite is studied
by the experimental methods of coal pyrolysis index gas collection
and detection experimental and thermogravimetric analyses and the
simulation method of ReaxFF-MD. The influence of temperature on lignite
pyrolysis is explored by analyzing the distribution of products at
different temperatures and the formation mechanism of typical products,
so as revealing the microscopic mechanism of lignite pyrolysis. The
results show that 110–500 K of experimental temperature corresponds
to 1400–2400 K of simulation temperature. CO
2
and
C
2
H
4
are the main gas products during pyrolysis
simulation. Carboxyl and ester groups are the main source of CO
2
, which gradually increases with the rise of temperature.
Since CO
2
can be reduced to produce CO, H
2
O,
and C
2
H
2
O at high temperatures, the yield decreases
when the temperature is higher than 2000 K. C
2
H
4
is derived from the decomposition of long-chain aliphatic hydrocarbons,
and its yield fluctuation rises with the rise of temperature. The
formation of H
2
O and H
2
mainly occurs in the
secondary pyrolysis stage. When 1400 K <
T
<
2100 K, the primary pyrolysis is the main reaction, where the weak
bridge bonds and macromolecular structure undergo cleavage to form
gas products and tar free radical fragments. When
T
> 2100 K, the secondary pyrolysis reactions were significant.
Tar
free radicals and char undergo decomposition, hydrogenation, and polymerization
reaction, gas products and tar free radicals increase, and the char
yield decreases compared with the primary pyrolysis stage, so 2100
K is the key temperature of the pyrolysis reaction. The research is
of great importance in improving the accurate control of coal spontaneous
combustion.