School of Chemistry and EaSTCHEM Research School, University of Edinburgh, David Brewster Road, The King's Buildings, Edinburgh EH9 3FJ, United Kingdom.
School of Chemistry, University of Birmingham, Edgebaston, Birmingham B15 2TT, United Kingdom.
J Chem Phys. 2023 Mar 28;158(12):124115. doi: 10.1063/5.0145259.
Impact-sensitivity predictions based on the vibrational up-pumping model show a strong polymorph dependency for RDX and highlight that one of the high-pressure forms, which forms during shock-wave experiments, is appreciably more susceptible to mechanical initiation. The origin of the predicted impact sensitivity variation can be attributed to vibrational mode hardening by pressure and to differences in the molecular conformation of RDX in the four polymorphs studied. These polymorphs present different distributions of molecular vibrations within their respective up-pumping windows, which leads to their varying ability to up-pump and trap the vibrational energy that arises from mechanical insult.
基于振动上泵模型的冲击感度预测表明,RDX 的多晶型依赖性很强,并突出表明在冲击波实验过程中形成的一种高压形式,其对机械引发的敏感性明显更高。预测的冲击感度变化的起源可以归因于压力引起的振动模式硬化以及在所研究的四种多晶型体中 RDX 的分子构象的差异。这些多晶型体在各自的上泵窗口内具有不同的分子振动分布,这导致它们在上泵和捕获由机械冲击产生的振动能的能力不同。