Insight into the competitive reaction mechanism of polyethylene terephthalate (PET) pyrolysis by ReaxFF-based reactive molecular dynamics simulation
Feng Shi, Zongao Zhen, Xu Xu, Jiangrong Xu, Qunxing Huang, Zhongyue Zhou, Xiaodong Li, Hao Zhang
Topics & Concepts
ReaxFFMolecular dynamicsPolyethylene terephthalateMechanism (biology)Materials sciencePyrolysisChemistryReaction mechanismChemical engineeringComputational chemistryOrganic chemistryCatalysisComposite materialEngineeringInteratomic potentialEpistemologyPhilosophyMicroplastics and Plastic PollutionRecycling and Waste Management TechniquesPolymer crystallization and properties