Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings


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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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