Decomposition mechanism of hydrofluorocarbon (HFC-245fa) in supercritical water: A ReaxFF-MD and DFT study
Wei Yu, Qibin Li, Chao Liu, Lang Liu, Xiaoxiao Xu
Topics & Concepts
ReaxFFSupercritical fluidChemistryDecompositionRadicalMoleculeDehydrogenationPhotochemistryOrganic chemistryHydrogen bondCatalysisSubcritical and Supercritical Water ProcessesPhase Equilibria and ThermodynamicsFree Radicals and Antioxidants