The effects of Zn2+ and ClO4- in the excellent primary explosive Zn(CHZ)(3)(ClO4)(2)
The effects of Zn2+ and ClO4- in the excellent primary explosive Zn(CHZ)(3)(ClO4)(2)
复制标题
Zn2和ClO4-在优良起爆药Zn(CHZ)(3)(ClO4)(2)中的作用
DOI：
10.1002/qua.26107
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发表时间：
2020
影响因子：
2.2
通讯作者：
Zhang Tonglai
中科院分区：
文献类型：
--
作者：
Wang Kun;Dai Chaohua;Sun Chen;Cheng Longjiu;Zhang Jianguo;Zhang Tonglai
金属碳酰肼高氯酸盐（M(CHZ)3(ClO4)2，简称MCP，M=碱土金属、Mn、Fe、Co、Ni、Cu、Zn、Cd）是一系列稳定的高能化合物，其中ZnCP作为一种环保型高能起爆药近10年来得到了广泛的应用。根据传统观点，Zn-N配位键的断裂引发了分解，其中高氯酸盐只是ZnCP中的氧化剂。然而，通过应用CPMD方法，我们证明分解不仅来自配位键的断裂，而且还与高氯酸盐的Cl-O键的协同均裂有关。我们发现了ZnCP的爆炸性能与中心金属之间的关系。电子结构表明 Zn2+ 是环境条件下配合物中的稳定剂。但在分解过程中，Zn2+是爆炸的催化剂和阴离子载体。对于ZnCP，分解的初始过程以协同氧转移机制进行，但在爆燃到爆轰的转变过程中是逐步开环机制。我们的模拟描述了 ZnCP 的总爆炸路径。
Metal carbohydrazide perchlorates (M(CHZ)3(ClO4)2, simplified as MCP, M = alkali earth metals, Mn, Fe, Co, Ni, Cu, Zn, and Cd) are a series of stable and high‐energetic compounds, in which ZnCP as an environment‐friendly and high energetic primary explosive has been applied broadly in recent 10 years. Based on the traditional viewpoints, the cleavage of Zn‐N coordinative bond initializes the decomposition, where the perchlorate is only an oxidizing agent in ZnCP. However, by applying CPMD method, we prove the decomposition is not only from the cleavage of coordinative bond, but also with the synergetic homolysis of the Cl‐O bond of perchlorate. We find the relationship between the explosive performance and the centre metal in ZnCP. The electronic structure suggests Zn2+is a stabilizer in the complex under the ambient condition. But in the decomposition, Zn2+is a catalyst and an anion‐carrier in the explosion. For ZnCP, the initial process of the decomposition proceeds as the synergetic oxygen transferring mechanism, but it is a stepwise ring‐opening mechanism in the deflagration to detonation transition process. The total explosion pathways of ZnCP are descripted in our simulation.