Quantum Chemical Studies of Candidate High Energy Density Material Compounds

1991 ◽  
Author(s):  
George F. Adams ◽  
Cary F. Chabalowski
Keyword(s):  
Energy Density ◽  
Quantum Chemical ◽  
High Energy ◽  
High Energy Density ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
High Energy Density Material

scholarly journals Triaminotrinitrobenzene Isomers - A DFT Treatment

2018 ◽  
pp. 1-18
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
High Energy Density Material

1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

C8N12O8: A Promising Insensitive High-Energy-Density Material

2018 ◽  
Vol 18 (10) ◽  
pp. 6150-6154 ◽  
Author(s):  
Qian Wang ◽  
Yanli Shao ◽  
Ming Lu
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

2016 ◽  
Vol 120 (24) ◽  
pp. 4249-4255 ◽  
Author(s):  
Changhyeok Choi ◽  
Hae-Wook Yoo ◽  
Eun Mee Goh ◽  
Soo Gyeong Cho ◽  
Yousung Jung
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

scholarly journals Carbon-doped K4 nitrogen: A novel high energy density material

2011 ◽  
Vol 506 (4-6) ◽  
pp. 175-178 ◽  
Author(s):  
Bin Wen ◽  
Seiichi Takami ◽  
Yoshiyuki Kawazoe ◽  
Tadafumi Adschiri
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Carbon Doped ◽  
High Energy Density Material

ChemInform Abstract: N5+: A Novel Homoleptic Polynitrogen Ion as a High Energy Density Material.

ChemInform ◽  
2010 ◽  
Vol 30 (38) ◽  
pp. no-no
Author(s):  
Karl O. Christe ◽  
William W. Wilson ◽  
Jeffrey A. Sheehy ◽  
Jerry A. Boatz
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material
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