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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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    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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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.
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.

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History
  • Received:December 24,2022
  • Revised:April 30,2023
  • Adopted:April 21,2023
  • Online: April 23,2023
  • Published: May 25,2023