Biomass has played
an increasingly important role in the consumption
of energy worldwide because of its renewability and carbon-neutral
property. In this work, the pyrolysis mechanism of wheat straw is
explored using reactive force field molecular dynamics simulations.
A large-scale wheat straw model composed of cellulose, hemicellulose,
and lignin is built. After model validation, the temporal evolutions
of the main pyrolysis products under different temperatures are analyzed.
As the temperature rises, the gas production increases and the tar
yield can decrease after peaking. Relatively high temperatures accelerate
the generation rates of the main gas and tar species. CO and CO
2
molecules mainly come from the cleavage of CHO
2
radicals, and numerous H
2
O molecules are generated on
account of dehydration. Moreover, the evolution of six functional
groups and pyran and phenyl rings as well as three types of bonds
is also presented. It is observed that the phenyl rings reflect improved
thermostability. Finally, the pyrolytic kinetics analysis is conducted,
and the estimated activation energy of wheat straw pyrolysis is found
to be 56.19 kJ/mol. All these observations can help deeply understand
the pyrolytic mechanism of wheat straw biomass.