Mechanism research on the co-pyrolysis of PVC and cellulose through ReaxFF MD combined with DFT simulation
Zihao Yang, Shengli Niu, Kuihua Han, Yongzheng Wang, Hewei Yu
Topics & Concepts
ReaxFFCelluloseMechanism (biology)Molecular dynamicsPyrolysisComputational chemistryChemistryMaterials scienceChemical engineeringOrganic chemistryEngineeringPhysicsQuantum mechanicsInteratomic potentialPolymer Science and PVCPolymer crystallization and propertiesLignin and Wood Chemistry