NEPE推进剂/衬层界面形成机理的分子动力学模拟OA北大核心CSTPCD

To study the formation mechanisms of NEPE propellant/liner interface,molecular dynamics was used to simulate the formation process of propellant/liner(PEG/N-100/NA/TPB and HTPB/LAP/2,4-TDI/TPB)interface.The results show that the molecules in the NEPE propellant can aggregate and then partly undergo curing reactions.Afterwards,the NEPE propellant system will slowly approach the liner and permeate into it.Then the network structure in the system has been formed by cross-linking curing reactions.Finally the NEPE propellant/liner interface was produced.PEG and NA in the NEPE propellant can not only react with the—NCO groups of N-100,but also react with the—NCO groups on the surface of the liner.Among the five possible interfacial reac-tions,the interfacial PEG/2,4-TDI/TPB reaction has the largest reaction rate constant,followed by the NA/N-100/TPB reactions in the NEPE propellant,and then the interfacial NA/2,4-TDI/TPB reactions,and the PEG/N-100/TPB reactions in the NEPE propel-lant and the interfacial HTPB/N-100/TPB reactions has the smallest rate constant,whose reaction rate constants are comparable.The distribution of the active groups in different regions between the NEPE propellant/liner interface is uneven.