Atomic-scale insight into thermal decomposition behavior of polypropylene: A ReaxFF method
Wei Guo, Fan Kang, Guanlun Guo, Jing Wang
Topics & Concepts
ReaxFFPolypropylenePyrolysisActivation energyBond cleavageThermal decompositionReaction rate constantMaterials scienceChemical decompositionAtmospheric temperature rangeReaction mechanismDecompositionChemistryChemical engineeringPolymer chemistryMolecular dynamicsThermodynamicsKineticsPhysical chemistryComposite materialOrganic chemistryComputational chemistryPhysicsQuantum mechanicsCatalysisEngineeringInteratomic potentialPolymer crystallization and propertiesEnergetic Materials and CombustionThermal and Kinetic Analysis