A new design strategy for high-energy low-sensitivity explosives: combining oxygen balance equal to zero, a combination of nitro and amino groups, and N-oxide in one molecule of 1-amino-5-nitrotetrazole-3N-oxide

2014 ◽  
Vol 2 (32) ◽  
pp. 13006 ◽  
Author(s):  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Design Strategy ◽  
High Energy ◽  
Oxygen Balance ◽  
Amino Groups ◽  
Low Sensitivity

Theoretical insight into the cocrystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1-Methyl-4,5-dinitro-1H-imidazole (MDNI)

2017 ◽  
Vol 16 (07) ◽  
pp. 1750061 ◽  
Author(s):  
Chunlei Wu ◽  
Shuhai Zhang ◽  
Fude Ren ◽  
Ruijun Gou ◽  
Gang Han
Keyword(s):  
Mechanical Properties ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Molar Ratio ◽  
Detonation Pressure ◽  
Oxygen Balance ◽  
Molar Ratios ◽  
Surface Electrostatic Potentials ◽  
Low Sensitivity

Cocrystal explosive is getting more and more attention in high energy density material field. Different molar ratios of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1-Methyl-4,5-dinitro-1H-imidazole (MDNI) cocrystal were studied by molecular dynamics (MD) simulation and quantum-chemical density functional theory (DFT) calculation. Binding energy of CL-20/MDNI cocrystal and radial distribution function (RDF) were used to estimate the interaction. Mechanical properties were calculated to predict the elasticity and ductility. The length and bond dissociation energy of trigger bond, surface electrostatic potentials (ESP) of CL-20/MDNI framework were calculated at B3LYP/6-311[Formula: see text]G(d,p) level. The results indicate that CL-20/MDNI cocrystal explosive might have better mechanical properties and stability in a molar ratio 3:2. The N–NO2 bond becomes stronger upon the formation of intermolecular H-bonding interaction. The surface electrostatic potential further confirms that the sensitivity decreases in cocrystal explosive in comparison with that in isolated CL-20. The oxygen balance (OB), heat of detonation ([Formula: see text], detonation velocity ([Formula: see text] and detonation pressure ([Formula: see text] of CL-20/MDNI suggest that the CL-20/MDNI cocrystal possesses excellent detonation performance and low sensitivity.

Fused rings with N-oxide and –NH2: good combination for high density and low sensitivity energetic materials

2019 ◽  
Vol 55 (61) ◽  
pp. 8979-8982 ◽  
Author(s):  
Lu Hu ◽  
Ping Yin ◽  
Gregory H. Imler ◽  
Damon A. Parrish ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Energetic Materials ◽  
High Energy ◽  
Good Combination ◽  
High Density ◽  
Amino Groups ◽  
Energy Materials ◽  
Promising Alternative ◽  
High Energy Materials ◽  
Low Sensitivity

Energetic materials with N-oxide and amino groups suggest a promising alternative for the design of high-energy materials with low sensitivity.

Designing and screening novel explosives with high energy and low sensitivity by appropriately introducing N-oxides, amino groups, and nitro groups into s-heptazine

RSC Advances ◽  
2014 ◽  
Vol 4 (95) ◽  
pp. 53000-53009 ◽  
Author(s):  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
High Energy ◽  
Amino Groups ◽  
Low Sensitivity

We presented a useful strategy to design novel explosives by incorporating N-oxides, nitro groups, and amino groups into s-heptazine.

Crystal Packing of Low-Sensitivity and High-Energy Explosives

2014 ◽  
Vol 14 (9) ◽  
pp. 4703-4713 ◽  
Author(s):  
Yu Ma ◽  
Anbang Zhang ◽  
Chenghua Zhang ◽  
Daojian Jiang ◽  
Yuanqiang Zhu ◽  
...  
Keyword(s):  
Crystal Packing ◽  
High Energy ◽  
Low Sensitivity

Searching for a new family of high energy explosives by introducing N atoms, N-oxides, and NO2 into a cage adamantane

2016 ◽  
Vol 94 (8) ◽  
pp. 667-673 ◽  
Author(s):  
Dong Xiang ◽  
Hao Chen ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Design Strategy ◽  
High Energy ◽  
Impact Sensitivity ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Potential Candidate ◽  
Functional Theory ◽  
New Family

A design strategy that including N atoms, N-oxides, and nitro groups into a cage azaadamantane at the same time was used to design 10 polyazaoxyadamantanes (PAOAs) and eight polynitroazaoxyadamantanes (PNTAOAs). First, four stable azaadamantanes were built by replacing the tertiary C atoms of an adamantane with N atoms. Then, 10 PAOAs were designed by introducing one to four N-oxides into the four azaadamantanes. After that, eight PNTAOAs were formed when the H atoms of four N-oxide-substituted azaadamantanes were replaced with different numbers of nitro groups. Finally, their heats of formation, densities, detonation properties, and impact sensitivity were estimated by using density functional theory. Among the eight PNTAOAs, seven compounds had better detonation performances than CL-20, the outstanding, novel, high-energy, and relatively insensitive cage explosive. Two compounds had higher detonation performance and lower sensitivity than CL-20 and HMX, suggesting that their overall performances are outstanding and they may be considered as the potential candidate of high-energy explosives.

A design strategy for a high-energy Tm,Ho: YLF laser transmitter

2014 ◽  
Author(s):  
Atsushi Sato ◽  
Kazuhiro Asai ◽  
Yoshiki Miyake ◽  
Shoken Ishii ◽  
Kohei Mizutani ◽  
...  
Keyword(s):  
Design Strategy ◽  
High Energy ◽  
Laser Transmitter

scholarly journals Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7199
Author(s):  
Li Tang ◽  
Weihua Zhu
Keyword(s):  
Intermolecular Interactions ◽  
Computational Design ◽  
High Energy ◽  
High Energy Density ◽  
Ab Initio Molecular Dynamics ◽  
Detonation Properties ◽  
Cage Compounds ◽  
High Energy Density Compounds ◽  
Dynamics Simulations ◽  
Low Sensitivity

A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO2)-CH2-N(NO2)-, -N(NH2)-, -N(NO2)-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact sensitivities were analyzed and predicted using DFT. The types of intermolecular interactions between their bimolecular assemble were analyzed. The thermal decomposition of one compound with excellent performance was studied through ab initio molecular dynamics simulations. All the designed compounds exhibit excellent detonation properties superior to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and lower impact sensitivity than CL-20. Thus, they may be viewed as promising candidates for high energy density compounds. Overall, our design strategy that the construction of bicyclic or cage compounds based on the RDX framework through incorporating the intermolecular linkages is very beneficial for developing novel energetic compounds with excellent detonation performance and low sensitivity.

Design strategy of barium titanate/polyvinylidene fluoride-based nanocomposite films for high energy storage

2020 ◽  
Vol 8 (3) ◽  
pp. 884-917 ◽  
Author(s):  
Yan Wang ◽  
Minggang Yao ◽  
Rong Ma ◽  
Qibin Yuan ◽  
Desuo Yang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Energy Storage ◽  
Barium Titanate ◽  
Nanocomposite Film ◽  
Polyvinylidene Fluoride ◽  
Design Strategy ◽  
High Energy ◽  
Nanocomposite Films ◽  
Electronic Components ◽  
High Energy Storage

Barium titanate/polyvinylidene fluoride- (BT/PVDF-) based nanocomposite film exhibits excellent energy storage and mechanical properties and can be used as flexible electronic components.

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