Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings
3
Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, China
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Publication type: Journal Article
Publication date: 2019-09-01
scimago Q3
wos Q3
SJR: 0.255
CiteScore: 1.4
Impact factor: 0.7
ISSN: 00105082, 15738345
General Chemistry
General Chemical Engineering
General Physics and Astronomy
Energy Engineering and Power Technology
Fuel Technology
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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Lin H. et al. Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings // Combustion, Explosion and Shock Waves. 2019. Vol. 55. No. 5. pp. 547-554.
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Lin H., Yang D. D., Lou N., Zhu S. G., Li H. Z. Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings // Combustion, Explosion and Shock Waves. 2019. Vol. 55. No. 5. pp. 547-554.
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RIS
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TY - JOUR
DO - 10.1134/S0010508219050046
UR - http://link.springer.com/10.1134/S0010508219050046
TI - Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings
T2 - Combustion, Explosion and Shock Waves
AU - Lin, H.
AU - Yang, D D
AU - Lou, N.
AU - Zhu, Sh G
AU - Li, H Zh
PY - 2019
DA - 2019/09/01
PB - Pleiades Publishing
SP - 547-554
IS - 5
VL - 55
SN - 0010-5082
SN - 1573-8345
ER -
Cite this
BibTex (up to 50 authors)
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@article{2019_Lin,
author = {H. Lin and D D Yang and N. Lou and Sh G Zhu and H Zh Li},
title = {Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings},
journal = {Combustion, Explosion and Shock Waves},
year = {2019},
volume = {55},
publisher = {Pleiades Publishing},
month = {sep},
url = {http://link.springer.com/10.1134/S0010508219050046},
number = {5},
pages = {547--554},
doi = {10.1134/S0010508219050046}
}
Cite this
MLA
Copy
Lin, H., et al. “Theoretical Design and Screening Potential High Energy Density Materials: Combination of 1,2,4-oxadiazole and 1,3,4-oxadiazole Rings.” Combustion, Explosion and Shock Waves, vol. 55, no. 5, Sep. 2019, pp. 547-554. http://link.springer.com/10.1134/S0010508219050046.