中国石油大学学报（自然科学版）2023，Vol.47Issue(6)：171-177,7.DOI:10.3969/j.issn.1673-5005.2023.06.020
芳香族硝基化合物自加速分解温度的定量结构-性质关系
Quantitative structure-property relationship of self-accelerating decomposition temperature of aromatic nitro compounds
摘要
Abstract
Aiming at the serious explosion accidents caused by aromatic nitro compounds in production,transportation,and storage,the self-accelerating decomposition temperature(SADT)was obtained by experiments and model calculations,and a theoretical prediction method based on the quantitative structure-property relationship(QSPR)was proposed.The thermody-namic and kinetic parameters of 18 aromatic nitro compounds were obtained through adiabatic accelerated calorimetry experi-ments and the self-accelerating decomposition temperature of the substance in a standard packaging of 25 kilograms was cal-culated.In addition,machine learning methods such as multiple linear regression(MLR)and artificial neural network(ANN)were applied to construct corresponding prediction models.Finally,the fitting ability,robustness,and prediction a-bility of the two models were verified and compared.The results show that the correlation coefficients of aromatic nitro com-pounds corresponding to the MLR model and the ANN model are 0.893 and 0.975,respectively.The ANN model is obvious-ly superior to the MLR model in terms of matching degree.关键词
芳香族硝基化合物/自加速分解温度/定量结构-性质关系Key words
aromatic nitro compounds/self-accelerating decomposition temperature/quantitative structure-property relation-ship分类
资源环境引用本文复制引用
赵东风,秦传睿,党梦涛..芳香族硝基化合物自加速分解温度的定量结构-性质关系[J].中国石油大学学报（自然科学版）,2023,47(6):171-177,7.基金项目
山东省重点研发计划重大科技创新工程(2019JZZY020502) （2019JZZY020502）
青岛市民生科技计划项目(21-1-4-sf-4-nsh) （21-1-4-sf-4-nsh）
青岛西海岸新区科技项目(2020-42) （2020-42）
