Molecular dynamics simulation of interaction and reaction pathways between graphene oxide and polyimide
Models of graphene oxide(GO)and polyimide(PI)were established to investigate the interface interactions in the GO/PI composite using the molecular dynamics simulation.The reaction pathways between GO and PI in the composite at different temperatures(2 873,3 073 and 3 273 K)were also studied.A large interaction-energy between GO and PI was revealed by the evolution of the molecular configurations,time/interaction-energy curves,and temperature/interaction-energy curves due to the sp2 hybridized π-conjugated structures of GO and PI.ReaxFF molecular dynamics simulated potential reaction pathways at high temperatures,indicating GO transforming into reduced GO(rGO)and PI undergoing pyrolysis.The high-temperature action led to the formation of carbon clusters with N and O active sites from the pyrolytic PI covalently bonded to rGO,promoting the formation of new crystalline carbon clusters at the rGO edges.From the quantity analysis of elemental and carbon ring in the GO/PI composite,the number of newly formed hexagonal rings on rGO increased from 142.1%at 2 873 K to 195.3%at 3 273 K,indicating the improvement of the crystallinity of rGO by increasing action temperature.The reaction of GO/PI composite materials at high temperatures providing crucial theoretical support for the preparation of high-performance graphene membranes.
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