Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation
Qiang Liu, Shixiang Liu, Yadong Lv, Ping Hu, Yajiang Huang, Miqiu Kong, Guangxian Li
Topics & Concepts
ReaxFFPolycarbonateMolecular dynamicsPyrolysisIsothermal processChemistryChemical engineeringMaterials scienceOrganic chemistryComputational chemistryThermodynamicsInteratomic potentialPhysicsEngineeringPolymer crystallization and propertiesThermochemical Biomass Conversion ProcessesThermal and Kinetic Analysis