Comprehensive theoretical study on safety performance and mechanical properties of 3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) via molecular dynamics simulation

Ying, Hai; Gou, Ruijun; Zhang, Shuhai; Yuan, Xiaofeng; Chen, Yahong

doi:10.1007/s00894-022-05393-4

Cited by 4 publications

(2 citation statements)

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“…As a matter of fact, some molecular fragments like NO 2 and N 2 will separate from the cluster, which will lead to a reduction in the total amount of N and O atoms present in the cluster, as shown by Eq. ( 29) to (33). In addition, as the two ratio curves approach equilibrium, the value of N/C is larger than that of O/C, which is a clear indication of the difference between the two ratios.…”

Section: Cluster Analysismentioning

confidence: 94%

“…The optimized Poly-NIMMO molecules were arranged in layers on top of the HMX periodic box. In order to get the initial con guration of PBX in molecular dynamics simulation, it is necessary to progressively compress along the direction z and optimize it until the system is near to the theoretical density [31][32][33]. The mass ratio of explosive to binder in the mixture is around 8:1, which is similar with the ratio of common PBX that is based on HMX.…”

Section: Introductionmentioning

confidence: 99%

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Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly- NIMMO-based plastic bonded explosive

Guo,

Chen,

et al. 2023

Preprint

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Based on the reactive molecular dynamics, the whole process of thermolysis of HMX/Poly-NIMMO-based PBX was studied in detail at the micro scale, which provided a novel atomic insight into the thermolysis mechanism of HMX/Poly-NIMMO. Further, it was compared with the HMX single substance system to explore the influence of binder on thermolysis of HMX. According to the findings, the activation energy required by pyrolysis of HMX in the mixed system is much less than that required by the pure HMX system at both phases. From the point of view of reaction energy, Poly-NIMMO promoted the thermolysis of HMX. Especially, the mechanism analysis confirmed this point. The nitro and hydroxyl groups detached from Poly-NIMMO will react with HMX, and the generated HNO2 will further accelerate the decomposition process of nitrogen heterocycles. In addition, the number of the final products H2O and H2 in the two-component system increased greatly, but the number of CO2 and N2 molecules had not changed much, and C clusters were formed in the system. The evolution trend of bond number further verified the above analysis. While the maximum cluster number does drop with increasing temperature at first, after a particular temperature threshold is reached, it remains unchanged. In a nutshell, Poly-NIMMO will hasten HMX's thermolysis and reduce the system's stability when subjected to heat.

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Section: Cluster Analysismentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%