Laboratory of Material Chemistry, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O.Box 919-327, Mianyang, Sichuan, People's Republic of China.
J Mol Model. 2012 Apr;18(4):1503-12. doi: 10.1007/s00894-011-1174-5. Epub 2011 Jul 23.
We simulated the shear slide behavior of typical mixed HMX-olefin systems and the effect of thickness of olefin layers (4-22 Å) on the behavior at a molecular level by considering two cases: bulk shear and interfacial shear. The results show that: (1) the addition of olefin into HMX can reduce greatly the shear sliding barriers relative to the pure HMX in the two cases, suggesting that the desensitizing mechanism of olefin is controlled dominantly by its good lubricating property; (2) the change of interaction energy in both systoles of shear slide is strongly dominated by van der Waals interaction; and (3) the thickness of olefin layers in the mixed explosives can influence its desensitizing efficiency. That is, the excessive thinness of olefin layers in the mixed explosive systems, for example, several angstroms, can lead to very high sliding barriers.
我们通过考虑两种情况（整体剪切和界面剪切）模拟了典型的 HMX-烯烃混合体系的剪切滑移行为以及烯烃层厚度（4-22Å）对分子水平行为的影响。结果表明：（1）烯烃的加入大大降低了两种情况下纯 HMX 的剪切滑动势垒，表明烯烃的钝感机制主要受其良好的润滑性能控制；（2）剪切滑动两个阶段的相互作用能变化主要由范德华相互作用控制；（3）混合炸药中烯烃层的厚度会影响其钝感效率。也就是说，混合炸药体系中烯烃层的厚度过薄，例如几个埃，会导致很高的滑动势垒。
