Communication
Version 1
Preserved in Portico This version is not peer-reviewed
Combination High Energy with Stability: Polynitrogen Explosives N14 and N18
Version 1
: Received: 10 July 2018 / Approved: 13 July 2018 / Online: 13 July 2018 (03:35:47 CEST)
How to cite: Chen, J.; Yu, Y.; Li, Y.; Pang, S. Combination High Energy with Stability: Polynitrogen Explosives N14 and N18. Preprints 2018, 2018070221. https://doi.org/10.20944/preprints201807.0221.v1 Chen, J.; Yu, Y.; Li, Y.; Pang, S. Combination High Energy with Stability: Polynitrogen Explosives N14 and N18. Preprints 2018, 2018070221. https://doi.org/10.20944/preprints201807.0221.v1
Abstract
Novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance and stabilities were calculated employing density functional theory (DFT). Calculations reveals that they have a good balance between high energy and stability. Their energy gaps between LUMO and HOMO are all lower than that of TATB, while their impact sensitivity h50% is estimated close to that of RDX. Concerning energy, detonation performance of the N14 (P = 43.6 GPa, D = 10040 m/s, Q = 2214 cal/g) and the N18 (P = 37.4 GPa, D = 9400 m/s, Q = 2114 cal/g) are comparable to CL-20.
Keywords
N14; N18; density functional theory (DFT); high energy; stability
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Comments (0)
We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.
Leave a public commentSend a private comment to the author(s)
* All users must log in before leaving a comment