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含能材料  2015 

CL-20/DNB共晶基PBXs相容性、界面作用和力学性能的MD模拟

DOI: 10.11943/j.issn.1006-9941.2015.04.001

Keywords: CL-20/DNB共晶炸药 高聚物粘结炸药 分子动力学模拟 界面相互作用 力学性能 感度

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Abstract:

为提高六硝基六氮杂异伍兹烷(CL-20)/1, 3-二硝基苯(DNB)共晶炸药的实际使用价值,改善其安全性和力学性能,沿其(0 0 1)晶面分别添加了端羟基聚丁二烯(HTPB)和聚乙二醇(PEG)高聚物粘结剂,构建了两种CL-20/DNB共晶基高聚物粘结炸药(PBX)——CL-20/DNB/HTPB和CL-20/DNB/PEG的模型。在COMPASS力场下,对该共晶炸药及其两种PBX模型进行了295 K-NPT分子动力学(MD)模拟研究。结果表明,CL-20/DNB/PEG的结合能大于CL-20/DNB/HTPB的,预示前者的稳定性和相容性优于后者。以对相关函数g(r)揭示了粘结剂与基炸药之间界面的相互作用。与CL-20/DNB共晶炸药相比,少量粘结剂(HTPB或PEG)的加入,使弹性系数(Cij)、拉伸模量(E)、体积模量(K)和剪切模量(G)减小,而柯西压(C12-C44)和K/G值增大,表明PBX体系刚性减小,延展性增强。CL-20/DNB/HTPB的(C12-C44)和K/G值均大于CL-20/DNB/PEG的,表明前者的延展性好于后者,预示粘结剂HTPB比PEG在改变共晶炸药力学性能进而致钝的效果较好

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