物理化学学报 >> 2011, Vol. 27 >> Issue (06): 1379-1385.doi: 10.3866/PKU.WHXB20110601

理论与计算化学 上一篇    下一篇

RDX/BAMO推进剂结合能、力学性质和能量性能的分子动力学模拟

李苗苗, 沈瑞琪, 李凤生   

  1. 南京理工大学化工学院, 南京 210094
  • 收稿日期:2011-01-21 修回日期:2011-03-28 发布日期:2011-05-31
  • 通讯作者: 李苗苗 E-mail:lmm406@126.com
  • 基金资助:

    江苏省博士后基金(0902018C)资助项目

Molecular Dynamics Simulation of Binding Energies, Mechanical Properties and Energetic Performance of the RDX/BAMO Propellant

LI Miao-Miao, SHEN Rui-Qi, LI Feng-Sheng   

  1. School of Chemical Engineering Nanjing University of Science and Technology, Nanjing 210094, P. R. China
  • Received:2011-01-21 Revised:2011-03-28 Published:2011-05-31
  • Contact: LI Miao-Miao E-mail:lmm406@126.com
  • Supported by:

    The project was supported by the Jiangsu Postdoctoral Sustentation Fund, China (0902018C).

摘要:

利用分子动力学方法研究了著名的含能材料环三亚甲基三硝胺(RDX)、3,3′-双-(叠氮甲基)-氧杂环丁烷(BAMO)和RDX/BAMO推进剂. 结果表明, BAMO与RDX(010)面之间分子相互作用最强, 其次是(100)和(001)面. 以对相关函数g(r)描述了RDX和BAMO之间的相互作用. 计算了RDX/BAMO推进剂的弹性系数、模量、柯西压、泊松比等性能. 结果表明, BAMO的加入能够改善RDX的弹性力学性能, 相对改善效应的顺序为(100)>(001)>(010). RDX/BAMO推进剂的能量性能结果显示, BAMO的加入降低了RDX的比冲, 但仍高于著名的双基推进剂的比冲.

关键词: 分子动力学, RDX, BAMO, 结合能, 力学性能

Abstract:

Molecular dynamics (MD) simulations were performed to investigate the well-known energetic material cyclotrimethylene trinitramine (RDX) crystal, 3,3′-bis-azidomethyl-oxetane (BAMO) and the RDX/BAMO propellant. The results show that the binding energies of RDX with BAMO on different crystalline surfaces change as follows: (010)>(100)>(001). The interactions between RDX and BAMO were analyzed by pair correlation functions g(r). The mechanical properties of the RDX/BAMO propellant, such as the elastic coefficients, modulus, Cauchy pressure, and Poisson's ratio, were obtained. We find that the mechanical properties are effectively improved by adding some BAMO polymer and the overall effect of BAMO on the three crystalline surfaces of RDX changes as follows: (100)>(001)>(010). The energetic performance of the RDX/BAMO propellant was also calculated and the results show that compared with the pure RDX crystal, the standard theoretical specific impulse (Isp) of the RDX/BAMO propellant decreases but it is still superior to that of the double base propellant.

Key words: Molecular dynamics, RDX, BAMO, Binding energy, Mechanical property

MSC2000: 

  • O641