Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations
Zhiwei Liu, Xiaoke Ku, Hanhui Jin
Abstract
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.
Topics & Concepts
ReaxFFPyrolysisPyrolytic carbonStrawHemicelluloseCelluloseMolecular dynamicsLigninChemistryChemical engineeringtar (computing)Activation energyBiomass (ecology)Materials scienceMoleculeOrganic chemistryComputational chemistryHydrogen bondAgronomyBiologyEngineeringProgramming languageComputer scienceInorganic chemistryThermochemical Biomass Conversion ProcessesLignin and Wood ChemistryHeat transfer and supercritical fluids