CAJ | 학술논문

用分子动力学( MD)方法，对( PEG/NG/BTTN)/NPBA/HMX/AP/PEG/N-100//HTPB/TDI复杂的推进剂/衬层模型体系进行295 K-NVT模拟研究，展示了组分分子的浓度分布和迁移状况，发现HMX和NPBA分子有向界面层迁移趋势，而AP则呈平均分布态势。以RDX等量取代HMX后所得新配方的MD模拟研究表明，前者拉伸模量( E)、体模量( K)和剪切模量( G)、柯西压( C12-C44)和K/G值均有明显下降，表明新配方的刚性、强度和延展性均有下降；新配方中引发键(N—NO2)最大键长(1.528?)明显大于原配方中相应值(1.503?)，预示新配方感度增大、安全性将下降；比较RDX、HMX与其他组分之间的结合能，前者小于后者，预示新配方的相容性较差。
용분자동역학( MD)방법，대( PEG/NG/BTTN)/NPBA/HMX/AP/PEG/N-100//HTPB/TDI복잡적추진제/츤층모형체계진행295 K-NVT모의연구，전시료조분분자적농도분포화천이상황，발현HMX화NPBA분자유향계면층천이추세，이AP칙정평균분포태세。이RDX등량취대HMX후소득신배방적MD모의연구표명，전자랍신모량( E)、체모량( K)화전절모량( G)、가서압( C12-C44)화K/G치균유명현하강，표명신배방적강성、강도화연전성균유하강；신배방중인발건(N—NO2)최대건장(1.528?)명현대우원배방중상응치(1.503?)，예시신배방감도증대、안전성장하강；비교RDX、HMX여기타조분지간적결합능，전자소우후자，예시신배방적상용성교차。
Molecular dynamics(MD)simulation was applied to propellant/liner model(PEG/NG/BTTN)/NPBA/HMX/AP/PEG/N-100//HTPB/TDI at 295 K with NVT ensemble.Component concentration distribution and migration behavior were presented and analyzed.The simulation results show that HMX and NPBA have a tendency to migrate to interface,while AP tends to have a homogeneous distribution.Moreover,a new model built by replacing HMX with RDX equivalently was studied by the molecular dy-namic simulation.It is found that tensile modulus(E),bulk modulus(K),shear modulus(G)and Cauchy pressure(C12-C44)of the new formula decreas apparently.This implies that its stiffness,strength and ductibility are all decreased;The maximum bond length of the N—NO2 trigger bonds of the new formula(1.528 ?) is larger than that of the original formula(1.503 ?),indicating that the sen-sitivity increases and safety decreases of the new formula.The results shows that the binding energies of HMX and other constituent is larger than RDX and other constituent indicate that compatibility of HMX and other constituent,which is better than RDX and other constituent.