Pyrolysis reaction mechanisms and chlorine migration of tetrachlorobiphenyl a through the integration of ReaxFF-MD and DFT
Cen Sun, Aixue Zhu, Ruikun Wang, Huixin Liu
Topics & Concepts
ReaxFFPyrolysisChemistryDehydrogenationChlorineDensity functional theoryCharThermogravimetric analysisChemical engineeringMolecular dynamicsOrganic chemistryComputational chemistryCatalysisEngineeringInteratomic potentialThermochemical Biomass Conversion ProcessesToxic Organic Pollutants ImpactThermal and Kinetic Analysis