Construction of macromolecular model of Shenmu lignite and study of its high-temperature combustion mechanism using ReaxFF MD simulation
Jinzhang Jia, Hao Tian, Peng Jia, Dan Zhao, Yumo Wu, Dongming Wang, Yinghuan Xing, Hailong Song
Topics & Concepts
ReaxFFCombustionMechanism (biology)MacromoleculeBiochemical engineeringChemistryEnvironmental scienceComputational chemistryEnvironmental chemistryMolecular dynamicsPhysical chemistryEngineeringPhysicsInteratomic potentialQuantum mechanicsBiochemistryCoal Properties and UtilizationThermochemical Biomass Conversion ProcessesHydrocarbon exploration and reservoir analysis