CHINESE JOURNAL OF ENERGETIC MATERIALS
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Development of a Comprehensive Analysis Platform for Thermolysis Reaction Mechanisms of Energetic Compounds
Author:
Affiliation:

1.College of Chemical Engineering, Shenyang University of Chemical Technology;2.State key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences;3.National Key Laboratory of Energetic Materials, Xi''an Modern Chemistry Research Institute, Xi''an , China

Fund Project:

Grant support: Open Research Fund of State Key Laboratory of Mesoscience and Engineering (MESO-23-D05), the National Natural Science Foundation of China (No.22173106, No. 22279145) , the Strategic Priority Research Program of the Chinese Academy of Sciences (No. XDA0390502)

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    Abstract:

    A comprehensive analysis platform of ReaxMDDB-EMs was developed for investigation of thermolysis reaction mechanisms across varied energetic compounds. An automatic data import program was implemented with a combined strategy of preprocessing and batch-import to solve the problem of unacceptable long time for dealing with massive data. Performance testing of the automatic data import program shows a 18-fold speed-up, which dramatically reduces the time to 26.8 hours for importing large volume reaction data set over one million species or reactions. The hierarchical functions developed for reaction analysis enable the unified retrieval, statistical analysis, and visualization of the massive reaction data collected in ReaxMDDB-EMs. The application of ReaxMDDB-EMs unravels the similarities and differences among the thermolysis of four nitramine energetic compounds, which indicates that the ReaxMDDB-EMs as a convenient tool allows for a comprehensive analysis of reaction mechanism within vast chemical space of thermolysis for energetic materials. This work provides an efficient tool for the new research paradigm of data-driven design of energetic materials on-demand in the big-data era.

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Get Citation

饶硕雯,任春醒,郑默,等.含能化合物热解反应机理综合分析平台构建研究[J].含能材料,2025,33(9):1123-1134.
Rao Shuo-wen, Ren Chun-xing, Zheng Mo, et al. Development of a Comprehensive Analysis Platform for Thermolysis Reaction Mechanisms of Energetic Compounds[J]. Chinese Journal of Energetic Materials,2025,33(9):1123-1134.

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History
  • Received:April 28,2025
  • Revised:August 23,2025
  • Adopted:August 10,2025
  • Online: August 12,2025
  • Published: September 25,2025