Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings
He Lin1, D.-D. Yang1, N. Lou1, Sh.-G. Zhu2, H.-Zh. Li3
1School of Chemistry and Materials Science, Ludong University, Yantai, 264025, China
2School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China
3Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, China
Keywords: материалы с высокой плотностью энергии, детонационное поведение, чувствительность, теория функционала плотности, high energy density materials, detonation performance, sensitivity, density functional theory
Abstract
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.
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