Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings
- 作者: Lou N.1, Zhu S.2, Li H.3, Lin H.1, Yang D.1
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隶属关系:
- School of Chemistry and Materials Science
- School of Chemical Engineering
- Institute of Chemical Materials
- 期: 卷 55, 编号 5 (2019)
- 页面: 547-554
- 栏目: Article
- URL: https://ogarev-online.ru/0010-5082/article/view/153278
- DOI: https://doi.org/10.1134/S0010508219050046
- ID: 153278
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详细
Searching for energetic materials with balanced detonation performance and sensitivity is a long-standing goal in the development of high energy density materials (HEDMs). In this work, density functional theory calculations are carried out to characterize the structure-property relationships of four linked 1,2,4-oxadiazole/1,2,4-oxadiazole and 1,2,4-oxadiazole/1,3,4-oxadiazole derivatives. Our results show that all these designed compounds possess good oxygen balance, positive heats of formation, high crystal densities, remarkable detonation performance, and acceptable impact sensitivity. Particularly, the first of these compounds has the best balanced detonation performance and sensitivity, with excellent detonation performance superior to that of 1,3,5-trinitro-1,3,5-triazinane (RDX) and lower impact sensitivity than that of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Given these exceptional properties, it is expected that all these designed compounds are potential HEDM candidates with low sensitivity.
作者简介
N. Lou
School of Chemistry and Materials Science
Email: helin201212@gmail.com
中国, Yantai, 264025
Sh.-G. Zhu
School of Chemical Engineering
Email: helin201212@gmail.com
中国, Nanjing, 210094
H.-Zh. Li
Institute of Chemical Materials
Email: helin201212@gmail.com
中国, Mianyang, 621900
H. Lin
School of Chemistry and Materials Science
编辑信件的主要联系方式.
Email: helin201212@gmail.com
中国, Yantai, 264025
D.-D. Yang
School of Chemistry and Materials Science
Email: helin201212@gmail.com
中国, Yantai, 264025
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