Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations

[Image: see text] 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.