[1]ZENG Xiulin①,WANG Huan②,ZHANG Changshan②,等.Theoretical Analysis on Common Stabilizers for Nitrate Solid Propellants[J].爆破器材,2020,49(04):1-5.[doi:10.3969/j.issn.1001-8352.2020.04.001]
　,,et al.硝酸酯类固体推进剂常用安定剂的理论研究[J].EXPLOSIVE MATERIALS,2020,49(04):1-5.[doi:10.3969/j.issn.1001-8352.2020.04.001]
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Theoretical Analysis on Common Stabilizers for Nitrate Solid Propellants()
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《爆破器材》[ISSN:1001-8352/CN:32-1163/TJ]

卷:
49
期数:
2020年04
页码:
1-5
栏目:
基础理论
出版日期:
2020-07-03

文章信息/Info

Title:
硝酸酯类固体推进剂常用安定剂的理论研究
文章编号:
5430
作者:
ZENG Xiulin①;  WANG Huan②;  ZHANG Changshan②;  JU Xuehai②
① School of Chemical and Materials Engineering, Huainan Normal University (Anhui Huainan, 232038)
② School of Chemical Engineering, Nanjing University of Science and Technology (Jiangsu Nanjing, 210094)
Author(s):
曾秀琳①; 王欢②; 张常山②; 居学海②
①淮南师范学院化学与材料工程学院（安徽淮南，232038）
②南京理工大学化工学院（江苏南京，210094）
关键词:
solid propellant;  stabilizer;  density functional theory (DFT);  dissociation energy
Keywords:
固体推进剂; 安定剂; 密度泛函理论; 离解能
分类号:
TQ560; O64
DOI:
10.3969/j.issn.1001-8352.2020.04.001
文献标志码:
A
摘要:
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.
Abstract:
采取密度泛函理论（DFT）的B3LYP方法和6-311G**基组，计算研究了AK2、M1-M5、STAB-1类新型安定剂以及常用的芳香胺类安定剂的性质。包括邻硝基二苯胺(2-NDPA)、二苯胺（DPA)、二甲基二苯基脲（C2）、二乙基二苯基脲（EC）、N-(2-甲氧基乙基)对硝基苯胺(MENA)等19种硝酸酯类固体推进剂常用的安定剂。计算安定剂的酸碱性，比较亲核能力的强弱；计算安定剂的离解能(2.68~4.85 eV)，比较其分子的稳定性；计算安定剂的最小键级（WBI）和核化学位移（NICS）(32.80~49.89)，讨论其芳香性大小；计算电子亲和能(0.067~0.839 eV)和间隙能(3.286~5.891 eV)，分析其吸引电子的能力。计算结果可为选择性能优良的安定剂提供理论基础。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期：2018-11-07
基金项目：江苏省普通高校研究生科研创新计划（150214）；南京理工大学化工学院博士/博士后创新培育专项
第一作者：曾秀琳（1972－ ），女，博士，教授，主要从事物质结构和性能研究。Email：zengxiulin1992@163.com
通信作者：居学海（1963－），男，博导，教授，主要从事应用量子化学和计算材料学研究。Email：xhju@njust.edu.cn
更新日期/Last Update: 2020-07-02