Microscopic mechanism of Ca-catalyzed coal pyrolysis affecting CH4 generation: A combined ReaxFF MD and DFT study
Shuaihong Liu, Lihong Wei, Qiang Gan, Ximeng Hu, Hui Liu, Tianhua Yang, Tong Hao
Topics & Concepts
ReaxFFCatalysisMechanism (biology)PyrolysisCoalChemical engineeringChemistryMaterials scienceComputational chemistryPhysical chemistryMolecular dynamicsOrganic chemistryPhysicsQuantum mechanicsInteratomic potentialEngineeringThermochemical Biomass Conversion ProcessesCoal Properties and UtilizationHeat transfer and supercritical fluids