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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Reversibility of the Hydrogen Transfer in TKX-50 and Its Influence on Impact Sensitivity: An Exceptional Case from Common Energetic Materials
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Reversibility of the Hydrogen Transfer in TKX-50 and Its Influence on Impact Sensitivity: An Exceptional Case from Common Energetic Materials

机译：TKX-50中氢转移的可逆性及其对冲击敏感性的影响：来自常见能量材料的特殊情况

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Hydrogen transfer (HT) has been confirmed to possibly serve as a crucial step to initiate and control the decay of common energetic materials (EMs). Nevertheless, the case of currently thriving energetic ionic salts (EISs), as well as the difference in the HT influence on the properties and performances of common EMs and EISs, is poorly known. In this work, we carry out a comparative study of the HTs of dihydroxylammoniurn-5-5'-bistetrazole-1,1'-diolate (TKX-50) and beta-1,3,5,7-tetranitro-1,3,5,7-tetrazo cane (beta-HMX), as the candidates of EISs and common EMs, respectively, by means of ab initio molecular dynamics simulations and climbing image nudged elastic band calculations, as well as powder Xray diffraction (PXRD) detections. As a result, the HT in TKX-50 is found to be significantly different from that in beta-HMX in many respects. The HT in TKX-50 can occur reversibly between the adjacent cations and anions as an intermolecular reaction. The HT is in fact a proton transfer and is energetically preferred as a first-step reaction with a relatively low energy barrier, instead of a rate-determining one for the entire decay of TKX-50. In comparison, with respect to HMX, the intermolecular HT unlikely takes place, while the intramolecular one, with a neutral H atom and a relatively high energy barrier, occurs as one of the possible rate-controlling steps toward the entire decomposition. More importantly, the reversible HT in TKX-50 implies a completely novel impact sensitivity mechanism for EMs; i.e., the external impact energy can partly be converted into the chemical energy stored first (when heating to approaching ignition) and dissipated by the chemical energy release subsequently (when cooling), which contributes to low impact sensitivity. This work provides an exception of a prior reaction favoring high impact safety of EMs, relative to those that mostly result in irreversible and disastrous consequences. Thus, this study hopefully extends the fields of both HT and EMs.
机译：氢转移（HT）已被证实，从而可能用作一个关键步骤，以启动并控制的普通的高能材料（EMS）的衰减。尽管如此，目前的蓬勃发展高能离子盐（EIS的），以及在对性能和共同新兴和的EIS的表演HT影响的差异的情况下，差是已知的。在这项工作中，我们进行dihydroxylammoniurn-5-5'-联四唑·-1,1'-二醇盐（TKX-50）和β-1,3,5,7-四硝基-1,3-的高温超导的比较研究，5,7-双偶氮甘蔗（β-HMX），作为的EIS和共同EMS，分别由算分子动力学模拟和登山图像AB的手段候选轻推弹性带计算，以及粉末X射线衍射（PXRD）检测。其结果是，在TKX-50对HT被发现是从在许多方面不同显著在β-内HMX。在TKX-50对HT能够在相邻的阳离子和阴离子作为分子间反应之间可逆地发生。所述HT事实上是一个质子转移和在能量优选作为具有相对低的能量势垒的第一阶段的反应，而不是速度确定一个用于TKX-50的整个衰减。相比较而言，相对于HMX，分子间HT不大可能发生，而分子内之一，具有中性氢原子和相对高的能量势垒，由于发生的向着整个分解可能的速率控制步骤中的一个。更重要的是，在TKX-50的可逆HT意味着新兴一种完全新颖的冲击灵敏度机构;即，外部冲击能量可部分地由化学能量释放随后（冷却时）转化成（加热到接近点火时）首先存储的化学能和消散，这有助于低的冲击敏感度。这项工作提供了先前反应有利于新兴市场的高冲击安全性，相对于那些大多是导致不可逆的灾难性后果的除外。因此，本研究希望同时扩展HT和新兴的领域。

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