National Special Superfine Powder Engineering Center, Nanjing University of Science and Technology, Nanjing 210094, China.
J Hazard Mater. 2011 Feb 28;186(2-3):2031-6. doi: 10.1016/j.jhazmat.2010.12.101. Epub 2010 Dec 25.
Molecular dynamics simulations have been performed to investigate well-known energetic material cyclotrimethylene trinitramine (RDX) crystal, glycidyl azide polymer (GAP) and RDX/GAP propellant. The results show that the binding energies on different crystalline surface of RDX change in the order of (0 1 0) > (1 0 0) > (0 0 1). The interactions between RDX and GAP have been analyzed by means of pair correlation functions. The mechanical properties of RDX/GAP 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 GAP polymer, and the overall effect of GAP on three crystalline surfaces of RDX changes in the order of (1 0 0) > (0 1 0) > (0 0 1). The energetic properties of RDX/GAP propellant have also been calculated and the results show that compared with the pure RDX crystal, the standard theoretical specific impulse (I(sp)) of RDX/GAP propellant decrease, but they are still superior to those of double base propellant.
采用分子动力学模拟方法研究了常见的含能材料——环三亚甲基三硝胺（RDX）晶体、缩水甘油叠氮聚合物（GAP）和 RDX/GAP 推进剂。结果表明，RDX 在不同晶面上的结合能顺序为（010）>（100）>（001）。通过配分函数分析了 RDX 与 GAP 之间的相互作用。得到了 RDX/GAP 推进剂的力学性能，如弹性系数、模量、Cauchy 压力和泊松比等。结果表明，添加一定量的 GAP 聚合物可以有效提高力学性能，GAP 对 RDX 三种晶面的整体影响顺序为（100）>（010）>（001）。还计算了 RDX/GAP 推进剂的能量性能，结果表明与纯 RDX 晶体相比，RDX/GAP 推进剂的标准理论比冲（Isp）降低，但仍优于双基推进剂。
