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Molecular Dynamics Study of RDX/AMMO Propellant
Miao-miao Li*,Feng-sheng Li,Rui-qi Shen
Author NameAffiliationE-mail
Miao-miao Li* School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China Lmm406@126.com 
Feng-sheng Li School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Rui-qi Shen School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Abstract:
Molecular dynamics simulations have been performed to investigate well-known ener-getic material cyclotrimethylene trinitramine (RDX) crystal, 3-azidomethyl-3-methyloxetane (AMMO) and RDX/AMMO propellant. The results show that the binding energies on differ-ent crystalline surface of RDX changes in the order of (010)>(100)>(001). The interactions between RDX and AMMO have been analyzed by means of pair correlation functions. The mechanical properties of RDX/AMMO propellant, i.e. elastic coefficients, modulus, Cauchy pressure, and Poisson's ratio, etc., have been obtained. It is found that mechanical properties are effectively improved by adding some amounts of AMMO polymers, and the overall effect of AMMO on three crystalline surfaces of RDX changes in the order of (100)>(010)>(001). The energetic properties of RDX/AMMO propellant have also been calculated and the results show that compared with the pure RDX crystal, the standard theoretical specific impulse of RDX/AMMO propellant decrease, but they are still superior to those of double base propellant.
Key words:  Cyclotrimethylene trinitramine, 3-Azidomethyl-3-methyloxetane, Molecular dynamics, Mechanical property, Binding energy
FundProject:
RDX/AMMO推进剂的分子动力学
李苗苗*,李凤生,沈瑞琪
摘要:
利用分子动力学方法研究了含能材料环三亚甲基三硝胺(RDX)、3-叠氮甲基-3-甲基氧丁环(AMMO)和RDX/AMMO推进剂. 结果表明AMMO与RDX(010)面分子之间相互作用最强,其次是(100)和(001)面.用相关函数g(r)描述了RDX和AMMO之间的相互作用.计算了RDX/AMMO推进剂的弹性系数、柯西压、泊松比 等性能.研究结果表明,AMMO的加入能够改善RDX的弹性力学性能,它们的相对改善效应为(100)>(010)>(001).RDX/AMMO推进剂的能量性能显示,AMMO的加入降低了RDX的比冲,但其仍高于双基推进剂.
关键词:  环三亚甲基三硝胺,3-叠氮甲基-3-甲基氧丁环,分子动力学,力学性能,结合能
DOI:10.1088/1674-0068/24/02/199-205
分类号: