高温下反应分子动力学模拟对不同客体作用下α-CL-20/客体高温热解机理的影响。

Effects of Different Guests on Pyrolysis Mechanism of α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures.

机构信息

College of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 434023, China.

出版信息

Int J Mol Sci. 2023 Jan 17;24(3):1840. doi: 10.3390/ijms24031840.

DOI:10.3390/ijms24031840

PMID:36768165

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9914979/

Abstract

The host-guest inclusion strategy has the potential to surpass the limitations of energy density and suboptimal performances of single explosives. The guest molecules can not only enhance the detonation performance of host explosives but also can enhance their stability. Therefore, a deep analysis of the role of guest influence on the pyrolysis decomposition of the host-guest explosive is necessary. The whole decomposition reaction stage of CL-20/HO, CL-20/CO, CL-20/NO, CL-20/NHOH was calculated by ReaxFF-MD. The incorporation of CO, NO and NHOH significantly increase the energy levels of CL-20. However, different guests have little influence on the initial decomposition paths of CL-20. The and values of CL-20/CO, CL-20/NO, CL-20/NHOH systems are higher than the CL-20/HO system. Clearly, incorporation of CO, NO, NHOH can inhibit the initial decomposition and intermediate decomposition stage of CL-20/HO. Guest molecules become heavily involved in the reaction and influence on the reaction rates. of CL-20/NO and CL-20/NHOH systems are significantly larger than that of CL-20/HO at high temperatures. of CL-20/CO system is very complex, which can be affected deeply by temperatures. of the CL-20/CO, CL-20/NO systems is significantly smaller than that of CL-20/HO at high temperatures. of CL-20/NHOH system shows little difference at high temperatures. For the CL-20/CO system, the value of CO is slightly higher than that for CL-20/HO, CL-20/NO, CL-20/NHOH systems, while the values of N and HO are slightly smaller than that for the CL-20/HO, CL-20/NO, CL-20/NHOH systems. For the CL-20/NO system, the value of CO is slightly smaller than that for CL-20/HO, CL-20/CO, CL-20/NHOH systems. For the CL-20/NHOH system, the value of HO is slightly larger than that for CL-20/HO, CL-20/CO, CL-20/NO systems. These mechanisms revealed that CO, NO and NHOH molecules inhibit the early stages of the initial decomposition of CL-20 and play an important role for the decomposition subsequently.

摘要

主体-客体包合策略有可能克服能量密度的限制和单一爆炸物性能不佳的问题。客体分子不仅可以增强主体爆炸物的爆炸性能，还可以增强其稳定性。因此，深入分析客体对主体爆炸物热解分解的影响是必要的。通过 ReaxFF-MD 计算了 CL-20/HO、CL-20/CO、CL-20/NO、CL-20/NHOH 的整个分解反应阶段。CO、NO 和 NHOH 的掺入显著提高了 CL-20 的能级。然而，不同的客体对 CL-20 的初始分解路径几乎没有影响。CL-20/CO、CL-20/NO、CL-20/NHOH 体系的和值高于 CL-20/HO 体系。显然，CO、NO、NHOH 的掺入可以抑制 CL-20/HO 的初始分解和中间分解阶段。客体分子大量参与反应并影响反应速率。在高温下，CL-20/NO 和 CL-20/NHOH 体系的值明显大于 CL-20/HO。CL-20/CO 体系的值非常复杂，会受到温度的深刻影响。在高温下，CL-20/CO、CL-20/NO 体系的值明显小于 CL-20/HO。在高温下，CL-20/NHOH 体系的值差异不大。对于 CL-20/CO 体系，CO 的值略高于 CL-20/HO、CL-20/NO、CL-20/NHOH 体系，而 N 和 HO 的值略小于 CL-20/HO、CL-20/NO、CL-20/NHOH 体系。对于 CL-20/NO 体系，CO 的值略小于 CL-20/HO、CL-20/CO、CL-20/NHOH 体系。对于 CL-20/NHOH 体系，HO 的值略大于 CL-20/HO、CL-20/CO、CL-20/NO 体系。这些机制表明 CO、NO 和 NHOH 分子抑制了 CL-20 的初始分解早期阶段，并在随后的分解中发挥了重要作用。