爆破器材2020，Vol.49Issue(4)：1-5,5.DOI:10.3969/j.issn.1001-8352.2020.04.001
硝酸酯类固体推进剂常用安定剂的理论研究
Theoretical Analysis on Common Stabilizers for Nitrate Solid Propellants
摘要
Abstract
Density functional theory (DFT) B3LYP method and 6-311G** basis set were employed to study 19 kinds of stabilizers in nitrate solid propellant,including newly developed AK2,M1-M5,STAB-1,and normal aromatic amine stabilizers,such as o-nitrodiphenylamine (2-NDPA),diphenylamine (DPA),dimethyldiphenyl urea (C2),diethyl diphenyl urea (EC),and N-(2-methoxyethyl) p-nitroaniline (MENA).Calculations were conducted in acidity and basicity,dissociation energy (2.68-4.85 eV),Wiberg bond indexes (WBI) and nucleus-independent chemical shift (NICS) (32.80-49.89),and electron affinity (0.067-0.839 eV) and energy gap (3.286-5.891 eV) to verify stabilizers' nucleophilicity,molecular stability,aromaticity and the ability to attract electrons,respectively.Based on results above,the stabilizer with the best ability can be proposed.关键词
固体推进剂/安定剂/密度泛函理论/离解能Key words
solid propellant/stabilizer/density functional theory (DFT)/dissociation energy分类
化学化工引用本文复制引用
曾秀琳,王欢,张常山,居学海..硝酸酯类固体推进剂常用安定剂的理论研究[J].爆破器材,2020,49(4):1-5,5.基金项目
江苏省普通高校研究生科研创新计划(150214) （150214）
南京理工大学化工学院博士/博士后创新培育专项 （）
