CHINESE JOURNAL OF ENERGETIC MATERIALS
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含能化合物热解反应机理综合分析平台构建研究
作者:
作者单位:

1.沈阳化工大学 化学工程学院;2.中国科学院过程工程研究所 介科学与工程全国重点实验室;3.西安近代化学研究所 含能材料全国重点实验室

作者简介:

通讯作者:

基金项目:

介科学与工程全国重点实验室开放基金(MESO-23-D05),国家自然科学基金(22173106, 22279145),中国科学院战略性先导科技专项(XDA0390502)


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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    摘要:

    面向利用ReaxFF MD模拟研究含能化合物热解燃烧机理共性规律的需求,构建了含能化合物热解反应机理数据综合分析平台ReaxMDDB-EMs。提出和建立了预处理与批量导入相结合的自动导入策略,测试结果表明含有百万物种和百万反应数据的导入耗时减少为26.8 h、性能提升了约18倍,为解决海量反应数据导入耗时过长问题提供了一种有效方案。研发的多层次的反应机理分析方法可多角度对汇集的海量反应数据进行统一检索、统计分析和结果的可视化。利用ReaxMDDB-EMs对4种硝胺含能化合物热解特性的研究应用表明:建立的ReaxMDDB-EMs可在汇集了多种含能材料热解反应空间内综合分析获得其反应机理的共性规律、揭示材料结构与反应性关系,有望为大数据时代数据驱动的含能材料按需设计的新研究范式提供一种高效平台。

    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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引用本文

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. DOI:10.11943/CJEM2025081.
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. DOI:10.11943/CJEM2025081.

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历史
  • 收稿日期: 2025-04-28
  • 最后修改日期: 2025-08-23
  • 录用日期: 2025-08-10
  • 在线发布日期: 2025-08-12
  • 出版日期: 2025-09-25