CHINESE JOURNAL OF ENERGETIC MATERIALS
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含能化合物能量水平的非实验评估方法研究进展
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1火箭军工程大学核工程学院, 陕西 西安 710025;2中国工程物理研究院化工材料研究所化爆安全全国重点实验室, 四川 绵阳 621999

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国家自然科学基金(22575230)、陕西省自然科学基金(No.2024JC-ZDXM-01)


Developments of Non-experimental Evaluation for the Energy Level of Energetic Compounds
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1School of Nuclear Engineering, Rocket Force University of Enginerring, Xi′an 710025, China;2National Key Laboratory of Chemical Explosion Safety, Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China

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    摘要:

    能量水平是含能化合物的根本属性,是判断其是否具备应用潜质的核心依据之一。实验测定爆轰参数是评估能量水平的基本方法,但因用药量大、结果重现性差,无法直接给出理论最大能量,不能满足新化合物研发的需要。采用爆轰状态方程、半经验公式、机器学习模型等非实验手段可基于基本物化性质推导、甚至仅基于分子结构预测爆轰参数,成为新型含能化合物设计与筛选的有效途径。本文对含能化合物能量水平的非实验评估方法进行了系统梳理,对各类方法的基本原理、适用条件和优缺点进行了归纳和分析。其中,状态方程理论严密、结果可靠,但必须以精确的理化性质作为输入;半经验公式应用最简便,但精度不足且需要理化性质作为输入;机器学习模型能够仅基于分子结构预测爆轰参数,但模型泛化能力差。总体而言,各类方法都是基于现有的实验数据建立的,数据基础薄弱限制了它们对未知化合物的外推能力,难以满足新型含能化合物设计与筛选的需要。为此本文提出构建物理机理约束的混合模型和拓展能量评估参数维度,有望克服各类方法对实验数据的依赖性,提升精度和泛化性。本文为克服现有能量水平预测方法中存在的不足提供了解决思路,对于建立更具精确性和泛化性的预测方法具有参考价值。

    Abstract:

    Energy level is the fundamental property of energetic compounds and is one of the core criterion for determining whether an energetic compound has application potential. Experimental determination of detonation parameters is the basic method to evaluate energy level. However, due to the large dosage required and the poor reproducibility of the result, it is impossible to directly provide the theoretical maximum energy, which fails to meet the needs of new compound development. Non-experimental methods, including detonation equations of state, semi-empirical formulas and machine learning models, can predict detonation parameters via basic physicochemical properties or even only molecular structures. These methods become effective approaches for designing and screening new energetic compounds. This study systematically reviews these non-experimental evaluation methods. It summarizes and analyzes their basic principles, applicable conditions, advantages and disadvantages. Equations of state are theoretically rigorous and reliable but need precise physicochemical properties as input. Semi-empirical formulas are the most convenient to apply but lack sufficient accuracy and still require physicochemical properties as input. Machine learning models can predict detonation parameters only by molecular structures but have poor generalization performance. Overall, all existing methods are established based on available experimental data. Their weak data foundation limits extrapolation capability for unknown compounds, failing to meet the requirements for the design and screening of novel energetic compounds. Herein, we propose physics-mechanism-constrained hybrid models and dimensional expansion of energy evaluation parameters, to overcome the experimental data dependence of existing methods and improve their prediction accuracy and generalizability. This study provides solutions to the shortcomings of existing prediction methods and offers reference for establishing more accurate and generalizable ones.

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引用本文

张曙晟,刘建,王涛,等. 含能化合物能量水平的非实验评估方法研究进展[J]. 含能材料,DOI:10.11943/CJEM2026066.

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  • 收稿日期: 2026-03-24
  • 最后修改日期: 2026-04-29
  • 录用日期: 2026-04-12
  • 在线发布日期: 2026-05-06
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