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. Preprints2018, 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
Chen, J.; Yu, Y.; Li, Y.; Pang, S. Combination High Energy with Stability: Polynitrogen Explosives N14 and N18. Preprints2018, 2018070221. https://doi.org/10.20944/preprints201807.0221.v1
APA Style
Chen, J., Yu, Y., Li, Y., & Pang, S. (2018). Combination High Energy with Stability: Polynitrogen Explosives N14 and N18. Preprints. https://doi.org/10.20944/preprints201807.0221.v1
Chicago/Turabian Style
Chen, J., Yuchuan Li and Siping Pang. 2018 "Combination High Energy with Stability: Polynitrogen Explosives N14 and N18" Preprints. 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.
