Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model

XF Yuan and Y Huang and SH Zhang and RJ Gou and SF Zhu and QJ Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20951-20968 (2023).

DOI: 10.1039/d3cp00494e

Reactive molecular dynamics (RMDs) calculations were used to determine, for the first time, the process of thermolysis of the mixed explosives, including 3-nitro-1,2,4-triazol-5-one (NTO) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazoline (HMX). Significantly, this is the first time that a layered model for mixed explosives, which is an extreme innovation of mixed explosive models was adopted. It is shown that a large amount of NO2 in the HMX and OH groups generated by the decomposition of HNO2 has a favorable effect on the thermolysis of NTO, as further validated by a reduction in the activation energy of NTO/HMX. The amount of H2O and N-2 in the resulting products increased significantly, but the amount of NH3 changed slightly. The analysis results correspond to the change in chemical bonds. Whenever there is an increase in temperature, the time for the maximum number of clusters to appear is shortened accordingly. In addition, the acidity of NTO has been considered. An independent gradient model based on Hirshfeld partition (IGMH) and atoms in molecule (AIM) analysis of NTO/HMX was implemented. The relatively strong hydrogen bonds indicate that HMX can inhibit the acidity of NTO and is beneficial for the wide application of NTO/HMX-based plastic-bonded explosives (PBXs).

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