基于分子体积法的CHONF高能致爆材料晶体密度的预测  

Prediction of Crystal Density of CHONF High Energetic Explosophoric Materials Based on Molecular Volume Method

作　　者：文琳元 何晓凯 师进文 刘英哲[2] 王伯周[2] WEN Lin-yuan;HE Xiao-kai;SHI Jin-wen;LIU Ying-zhe;WANG Bo-zhou(School of Energy and Power Engineering,Xi′an Jiaotong University,Xi′an 710049,China;Xi′an Modern Chemistry Research Institute,Xi′an 710065,China)

机构地区：[1]西安交通大学能源与动力工程学院,陕西西安710049 [2]西安近代化学研究所,陕西西安710065

出　　处：《火炸药学报》2022年第6期807-813,共7页Chinese Journal of Explosives & Propellants

基　　金：陕西省杰出青年科学基金(No.2022JC-10)。

摘　　要：针对现有的晶体密度预测研究大多围绕CHON类含能材料,在预测CHONF高能致爆材料晶体密度时会由于公式适用范围不同,出现预测误差较大的问题,为提高对该类材料的性能评估精度,从剑桥晶体数据中心中筛选出56个该类材料,在B3PW91/6-31g(d,p)计算水平下系统性评估了Rice以及Politzer公式在预测该类材料晶体密度的表现,然后在分子表面静电势相关的典型参数基础上利用符号回归方法和“加、减、乘、除”4种算符构建出适用该体系的密度预测公式。结果表明,符号回归公式的均方根误差从Rice公式的0.106g/cm^(3)降低到0.045g/cm^(3),并将超过半数的含氟高能致爆材料的密度预测误差降低到0.030g/cm^(3)以下,极大地提高了含氟高能致爆材料晶体密度预测精度。Most of the existing studies on crystal density prediction focus on CHON energetic materials.Due to the different application ranges of the formulas,large prediction errors appear in predicting the crystal density of CHONF highly energetic explosophoric materials.In order to improve the performance evaluation accuracy,at the B3 PW91/6-31 g(d,p)level,the performances of the Rice and Politzer formulas in predicting the crystal density of 56 such materials screened from the Cambridge Crystal Data Center were first systematically studied.In addition,on the basis of the typical parameters related to the molecular surface electrostatic potential,the density prediction formula suitable for this system was constructed by using symbolic regression method and four operators of“addition,subtraction,multiplication,and division”.The results showed that the root-mean-square error of the symbolic regression formula was reduced from 0.106 g/cm^(3)of the Rice formula to 0.045 g/cm^(3),and the predicted error of over 50%of materials were less than 0.030 g/cm^(3).The symbolic regression method greatly improved the crystal density prediction accuracy of fluorine-containing highly energetic explosophoric materials.

关 键 词：量子化学 CHONF类含能材料 晶体密度预测 符号回归 高能量密度材料 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641[理学—物理化学]