ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2025.115083

Feng Miao , Lilai Wei , Min Xu , Xinlu Cheng , Zheng Wang , Shiquan Feng

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Abstract

Artificial defects in energetic materials can alter their hotspot formation and decomposition processes. In this paper, we set up the RDX model embedded with carbon nanotube (CNT) and investigate the process of the hot spot formation and propagation in the CNT-embedded RDX composite under the applied external electric field using ReaxFF molecular dynamics. The early inter-molecular reactions were also analyzed. Results show that the hot spot is formed around CNT due to the conversion of strain energy of the embedded CNT in the applied electric field. And as the hot spot grows, a combustion layer is generated. During the propagation of the hot spot, the speed of combustion front increases with the time. By analyzing the types and quantities of the main intermediate products during the early decomposition reaction, we found that the presence of an electric field promotes inter-molecular decomposition reactions of CNT-embedded RDX composite.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.