Clarifying the effect of chemical structure on high-temperature resistance of polyimides based on DFT and ReaxFF based molecular dynamic simulation
Chuanzhi Pu, Daolei Lin, Hongjie Xu, Fangzhou Liu, Hong Gao, Guofeng Tian, Shengli Qi, Dezhen Wu
Topics & Concepts
BPDAReaxFFMaterials scienceMolecular dynamicsPolymer chemistryPyrolysisIsothermal processChemical engineeringChemistryOrganic chemistryComputational chemistryNanotechnologyThermodynamicsPolyimidePhysicsInteratomic potentialEngineeringLayer (electronics)Polymer crystallization and propertiesSynthesis and properties of polymersThermal and Kinetic Analysis