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  

Application of Support Vector Machine in Quantitative Structure⁃Property Relationship Study of Impact Sensitivity for Nitrogen⁃Rich Energetic Ionic Salts

作　　者：张云苓 白杨 ZHANG Yun-ling;BAI Yang(International Education College,Beijing Vocational college of Agriculture,Beijing 100012,China;Key Laboratory of Cluster Science,Ministry of Education of China,School of Chemistry and Chemical Engineering,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[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

出　　处：《含能材料》2023年第5期448-456,共9页Chinese Journal of Energetic Materials

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(E_(HOMO))、最低空轨道能量(E_(LUMO))、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(σ^(2))、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。In order to study the relationship between impact sensitivity(IS)and molecular structure of nitrogen-rich energetic ion-ic salts,the configuration optimization and quantum chemical parameter calculation of 21 kinds of energetic ionic salts were car-ried out at the M06-2X/6-311++G(3df,3pd)level,in which the energy of the highest occupied molecular orbital(E_(HOMO)),the energy of the lowest unoccupied molecular orbital(E_(LUMO)),the total dipole moment(μ),the polarizability(α),the oxygen bal-ance(OB),the Nuclear Independent Chemical Shift(NICS),the available free space(ΔV),the variance of electrostatic poten-tial value on the van der Waals molecular surface(σ^(2)),the ionization potential(I)and the electron affinity(A)were used as de-scriptors.The quantitative structure-property relationship study(QSPR)between these descriptors and IS,with the correlation co-efficient and root-mean-square error were 0.98 and 0.11,respectively,was built by principal component analysis(PCA)com-bined 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.

关 键 词：富氮含能离子盐 撞击感度(IS) 定量构效关系(QSPR) 支持向量机(SVM) 主成分分析(PCA) 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]