Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions
Yang Xiao, Jun-Feng Zeng, Jingwen Liu, Xing Lu, Chi‐Min Shu
Topics & Concepts
ReaxFFChemistryRadicalOxygenEtherCoalCarbon fibersMolecular dynamicsBituminous coalCombustionFunctional groupDouble bondMoleculePhotochemistryOrganic chemistryHydrogen bondComputational chemistryMaterials sciencePolymerComposite materialComposite numberCoal Properties and UtilizationCombustion and Detonation ProcessesThermochemical Biomass Conversion Processes