Computational design of tetrazolone-based high-energy density energetic materials: Property prediction and decomposition mechanism

2017 ◽  
Vol 31 (1) ◽  
pp. e3733 ◽  
Author(s):  
Ying Shi
Keyword(s):  
Energy Density ◽  
Energetic Materials ◽  
Computational Design ◽  
High Energy ◽  
Decomposition Mechanism ◽  
High Energy Density ◽  
Property Prediction

Synthesis, structure and properties of neutral energetic materials based on N-functionalization of 3,6-dinitropyrazolo[4,3-c]pyrazole

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 84760-84768 ◽  
Author(s):  
Yanan Li ◽  
Yuanjie Shu ◽  
Bozhou Wang ◽  
Shengyong Zhang ◽  
Lianjie Zhai
Keyword(s):  
Energy Density ◽  
Energetic Materials ◽  
High Energy ◽  
High Energy Density ◽  
Structure And Properties ◽  
High Energy Density Materials

Various neutral energetic derivatives based onN-functionalization of DNPP were synthesized, which can be used as new high energy-density materials.

N-functionalized nitroxy/azido fused-ring azoles as high-performance energetic materials

2016 ◽  
Vol 4 (19) ◽  
pp. 7430-7436 ◽  
Author(s):  
Jiaheng Zhang ◽  
Ping Yin ◽  
Lauren A. Mitchell ◽  
Damon A. Parrish ◽  
Jean'ne M. Shreeve
Keyword(s):  
Energy Density ◽  
Energetic Materials ◽  
High Performance ◽  
High Energy ◽  
High Energy Density ◽  
Nitrate Esters ◽  
Nitrate Ester ◽  
High Energy Density Materials ◽  
Fused Ring

A series of fused ring-based nitrate esters/azides and a coupled-ring-based nitrate ester were prepared as high energy density materials.

scholarly journals Computational Design and Preparation of Cation-Disordered Oxides for High-Energy-Density Li-Ion Batteries

2016 ◽  
Vol 6 (15) ◽  
pp. 1600488 ◽  
Author(s):  
Alexander Urban ◽  
Ian Matts ◽  
Aziz Abdellahi ◽  
Gerbrand Ceder
Keyword(s):  
Energy Density ◽  
Computational Design ◽  
High Energy ◽  
High Energy Density ◽  
Li Ion Batteries ◽  
Li Ion

A novel method to synthesize stable nitrogen-rich polynitrobenzenes with π-stacking for high-energy-density energetic materials

2018 ◽  
Vol 54 (73) ◽  
pp. 10296-10299 ◽  
Author(s):  
Xiaoming Yang ◽  
Xinyu Lin ◽  
Li Yang ◽  
Tonglai Zhang
Keyword(s):  
Energy Density ◽  
Efficient Method ◽  
Energetic Materials ◽  
Coupling Reaction ◽  
High Energy ◽  
High Energy Density ◽  
Π Stacking ◽  
Novel Method

A larger multi-nitro, multi-azide and multi-oxidized furazan ring compound with π–π stacking is herein reported. The coupling reaction of a NN bond and an azido was an efficient method to synthesize benzotriazole.

High density assembly of energetic molecules under the constraint of defected 2D materials

2019 ◽  
Vol 7 (30) ◽  
pp. 17806-17814 ◽  
Author(s):  
Qi-Long Yan ◽  
Zhijian Yang ◽  
Xue-Xue Zhang ◽  
Jie-Yao Lyu ◽  
Wei He ◽  
...  
Keyword(s):  
Energy Storage ◽  
Energy Density ◽  
Energetic Materials ◽  
2D Materials ◽  
High Energy ◽  
High Density ◽  
High Energy Density

High energy density is always a key goal in the development of energy storage or energetic materials (EMs). The EM molecules under constrain of 2D materials may be assembled with higher density.

scholarly journals Nitrogen-Rich Carbon Nitrides as Novel High Energy Density Materials

2014 ◽  
Vol 70 (a1) ◽  
pp. C758-C758
Author(s):  
Dominique Laniel ◽  
Elena Sebastiao ◽  
Cyril Cook ◽  
Muralee Murugesu ◽  
Serge Desgreniers
Keyword(s):  
Raman Spectroscopy ◽  
Energy Density ◽  
Energetic Materials ◽  
Hexagonal Lattice ◽  
High Energy ◽  
Unit Cell ◽  
High Density ◽  
High Energy Density ◽  
X Ray Diffraction ◽  
X Ray

Nitrogen-rich carbon nitride materials hold the promise of constituting novel high density energetic materials if recoverable as metastable polymeric networks of single-bonded atoms at ambient conditions. Upon transition to a lowest-energy configuration, this high pressure synthesized nitrogen-heavy material would release a large amount of energy. In this work, two nitrogen-rich molecular precursors, namely, 5'-bis(1H-tetrazolyl)amine (BTA) and cyanuric triazide (CTA), were studied in their condensed states at elevated pressures and room temperature. Powder x-ray diffraction using synchrotron radiation and micro-Raman spectroscopy were carried out to pressures as high as 12.9 and 59.6 GPa, for BTA and CTA, respectively. In our study, dense BTA is shown to conserve its room condition crystalline structure, an orthorhombic unit cell (Pbca), up to the highest pressure. In the case of CTA, results of Raman spectroscopy and x-ray diffraction indicate structural changes between 29.6 and 33.4 GPa. From numerical simulations of dense CTA [1], a phase transition into either tritetrazole (hexagonal lattice, P-6) or the sought-after polymeric CTA (monoclinic lattice, P21) is expected to take place at a pressure close to 30 GPa. Preliminary results of x-ray diffraction data indicate a transition from a hexagonal to a monoclinic unit cell with parameters similar to those predicted. Moreover, theoretically calculated polymeric nitrogen Raman peaks [2] are well matched to those observed for the high-density phase of CTA [1]. Studies of BTA and CTA under extreme conditions provide a deeper understanding of the behaviour of dense nitrogen-rich materials and guidance for further developments of high energy density compounds.

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