[1]张路遥①②,刘卉①,郑文芳①,等.CL-20二氟氨基衍生物结构与性能的DFT研究[J].爆破器材,2018,47(03):7-13.[doi:10.3969/j.issn.1001-8352.2018.03.002]
 ZHANG Luyao,LIU Hui,ZHENG Wenfang,et al.DFT Study on the Structure and Properties of Difluoramino Derivatives of CL-20[J].EXPLOSIVE MATERIALS,2018,47(03):7-13.[doi:10.3969/j.issn.1001-8352.2018.03.002]
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CL-20二氟氨基衍生物结构与性能的DFT研究()
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《爆破器材》[ISSN:1001-8352/CN:32-1163/TJ]

卷:
47
期数:
2018年03
页码:
7-13
栏目:
基础理论
出版日期:
2018-05-02

文章信息/Info

Title:
DFT Study on the Structure and Properties of Difluoramino Derivatives of CL-20
文章编号:
5231
作者:
张路遥①②;刘卉;郑文芳;高贫;潘仁明
①南京理工大学化工学院(江苏南京,210094)
②甘肃银光化学工业集团有限公司(甘肃白银,730900)
Author(s):
ZHANG Luyao①② LIU Hui ZHENG Wenfang GAO Pin① PAN Renming
① School of Chemical Engineering, Nanjing University of Science and Technology (Jiangsu Nanjing, 210094)
② Gansu Yinguang Chemical Industry Group (Gansu Baiyin, 730900)
关键词:
物理化学CL-20—NF2高能化合物DFT密度爆轰性能稳定性
Keywords:
physical chemistry CL-20 —NF2 high energy compounds DFT density detonation properties sensitivity
分类号:
O641
DOI:
10.3969/j.issn.1001-8352.2018.03.002
文献标志码:
A
摘要:
设计了CL-20的—NF2衍生物,应用密度泛函理论(DFT)B3LYP/6-31G**方法进行了理论研究。设计等键反应,计算了气态生成焓,进而预测了固态生成焓;应用Politzer校正方法计算了晶体密度(ρ);由K-J方程估算爆热(Q)、爆速(D)和爆压(p),讨论了取代基对生成焓(HOF)、ρ、Q、Dp的影响;由键解离能(BDE)和落锤高度(h50)评价感度,并探讨了可能的热解引发机理。综合考虑爆轰性能与稳定性两方面因素,大多数CL-20的—NF2衍生物为潜在的高能量密度材料,值得进一步研究。
Abstract:
—NF2 substitution derivatives of CL-20 were studied using B3LYP/6-31G**method governed by density functional theory. Gas phase enthalpy of formation (HOF) was calculated and solid phase enthalpy of formation was predicted from isodesmic reactions. Crystal density (ρ) estimated by Politzer approach, explosion heat (Q), detonation velocity (D) and detonation pressure (p) estimated by K-J Equation and HOF were discussed in view of —NF2 substituence. Sensitivity was evaluated using bond dissociation enthalpies (BDEs) and characteristic heights (h50). Taking both detonation performance and sensitivity into consideration, most of the —NF2 derivatives of CL-20 are promising candidates for high energy compounds and worthy of further investigation.

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备注/Memo

备注/Memo:
收稿日期:2017-12-15
基金项目:国家博士后基金项目(2015M570449);国家自然科学基金项目(21473130);装备发展部国防科技重点实验室基金项目(9140C350309150C35160)
作者简介:张路遥(1966-),男,研究员,主要研究方向为含能材料设计与工艺。E-mail:mhxccj@163.com
通信作者:刘卉(1973-),女,博士,副教授,主要从事含能材料理论设计与结构性能研究。E-mail: liuhui@njust.edu.cn
更新日期/Last Update: 2018-04-28