Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics
Mo Zheng, Xiaoxia Li, Jin Bai, Guo Li
Topics & Concepts
ReaxFFCoalChemistryMolecular dynamicsThermogravimetryPyrolysisComputational chemistryOrganic chemistryThermodynamicsChemical engineeringInorganic chemistryPhysicsInteratomic potentialEngineeringThermochemical Biomass Conversion ProcessesPetroleum Processing and AnalysisHeat transfer and supercritical fluids