Ca-catalysis mechanisms from coal pyrolysis to high energy density fuel precursors: Multiscale insights via ReaxFF MD and experiment
Bruce Wang, Lihong Wei, Yanan Li, Tianhua Yang, Yanlong Li, Qiang Gan
Topics & Concepts
ReaxFFPyrolysisCoalCatalysisChemical engineeringEnergy densityMaterials scienceChemistryMolecular dynamicsComputational chemistryOrganic chemistryEngineering physicsEngineeringInteratomic potentialThermochemical Biomass Conversion ProcessesHeat transfer and supercritical fluidsPetroleum Processing and Analysis