CHINESE JOURNAL OF ENERGETIC MATERIALS
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支持向量机在富氮含能离子盐撞击感度定量构效关系研究中的应用
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1.北京农业职业学院国际教育学院,北京 100012;2.北京理工大学化学与化工学院 原子分子簇科学教育部重点实验室,北京 100081

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Application of Support Vector Machine in Quantitative Structure-Property Relationship Study of Impact Sensitivity for Nitrogen-Rich Energetic Ionic Salts
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1.International Education College, Beijing Vocational college of Agriculture, Beijing 100012, China;2.Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China

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    摘要:

    为了研究富氮含能离子盐的撞击感度(IS)与分子结构的关系,在M06-2X/6-311++G(3df,3pd)理论水平下对21种含能离子盐进行了构型优化和量子化学参数计算,并以IS为目标值,以最高占据轨道能量(EHOMO)、最低空轨道能量(ELUMO)、偶极矩(μ)、极化率(α)、氧平衡(OB)、核独立化学位移(NICS)、可利用自由体积(ΔV)、静电势方差(σ2)、电离势(I)和电子亲和势(A)作为描述符,采用主成分分析(PCA)方法结合支持向量机(SVM)回归算法,建立了相关性较好的构效关系(QSPR)模型(相关系数和均方根误差分别为0.98和0.11)。采用该模型对新设计的6种新型富氮含能离子盐的IS进行预测,发现其中基于氮-(5-(1氢-四唑-5-基)-2氢-1,2,3-三唑-4-基)-4-硝基-呋咱-3-胺(HTANFT)设计的三种含能离子盐的撞击感度(依次为18, 17, 35 J)比传统炸药TNT(15 J)还要钝感,表明基于HTANFT设计的三种含能离子盐是潜在的理想含能材料。

    Abstract:

    In order to study the relationship between impact sensitivity (IS) and molecular structure of nitrogen-rich energetic ionic salts,the configuration optimization and quantum chemical parameter calculation of 21 kinds of energetic ionic salts were carried out at the M06-2X/6-311++G(3df,3pd) level, in which the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO), the total dipole moment (μ), the polarizability (α), the oxygen balance (OB), the Nuclear Independent Chemical Shift (NICS), the available free space (ΔV), the variance of electrostatic potential value on the van der Waals molecular surface (σ2), the ionization potential (I) and the electron affinity (A) were used as descriptors. The quantitative structure-property relationship study (QSPR) between these descriptors and IS, with the correlation coefficient and root-mean-square error were 0.98 and 0.11, respectively, was built by principal component analysis (PCA) combined with support vector machine (SVM). The QSPR was used to predict the IS of six newly designed nitrogen-rich energetic ion salts. It is found that the impact sensitivity of the three energetic ion salts (17-35 J) designed based on bis-heterocycle-substituted 1,2,3-triazole (HTANFT) is higher than that of the traditional explosive TNT (15 J), which indicates that the three energetic ion salts designed based on HTANFT are potential ideal insensitive energetic materials.

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引用本文

张云苓,白杨.支持向量机在富氮含能离子盐撞击感度定量构效关系研究中的应用[J].含能材料, 2023, 31(5):448-456. DOI:10.11943/CJEM2022298.
ZHANG Yun-ling, BAI Yang. Application of Support Vector Machine in Quantitative Structure-Property Relationship Study of Impact Sensitivity for Nitrogen-Rich Energetic Ionic Salts[J]. Chinese Journal of Energetic Materials, 2023, 31(5):448-456. DOI:10.11943/CJEM2022298.

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历史
  • 收稿日期: 2022-12-24
  • 最后修改日期: 2023-04-30
  • 录用日期: 2023-04-21
  • 在线发布日期: 2023-04-23
  • 出版日期: 2023-05-25