New concept for the design of zero-hydrogen energetic materials with high energy and low sensitivity: achieving a good balance among parent compounds, nitro groups, and N-oxides

2017 ◽  
Vol 95 (5) ◽  
pp. 505-511 ◽  
Author(s):  
Qiong Wu ◽  
Linghua Tan ◽  
Zusheng Hang ◽  
Weihua Zhu
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Energetic Material ◽  
Parent Compound ◽  
High Energy ◽  
Design Concept ◽  
New Novel ◽  
Energetic Compound ◽  
The Density Functional Theory ◽  
Low Sensitivity

A new powerful zero-hydrogen energetic compound DNDOBTT (2,7-dinitro-4N,9N-dioxide-bis[1,2,4]-triazolo)[1,5-b:1′,5′e][1,2,4,5] tetrazine) was produced by a new design concept of achieving a balance among the parent compound, nitro groups, and N-oxides. Its structure and properties was studied by the density functional theory. The breaking of N–N bond in the tetrazine ring is an initial decomposition step of DNDOBTT, and the energy barrier was predicted to be 175 kJ·mol−1. DNDOBTT has comparable detonation performance with some CHNO energetic compounds, including the most powerful ONC (octanitrocubane), whereas its sensitivity and thermal stability are obviously lower and better than those of ONC, respectively, indicating that DNDOBTT has both the high energy and reduced sensitivity and may be a valuable candidate for experiments. Therefore, a new novel energetic material DNDOBTT with good overall performance has been obtained successfully by the new design concept, and it may be applied to design and develop other novel improved zero-hydrogen energetic materials.

Amino-nitramino functionalized triazolotriazines: a good balance between high energy and low sensitivity

2018 ◽  
Vol 47 (41) ◽  
pp. 14483-14490 ◽  
Author(s):  
Jinchao Ma ◽  
Guangbin Cheng ◽  
Xuehai Ju ◽  
Zhenxin Yi ◽  
Shunguan Zhu ◽  
...  
Keyword(s):  
Energetic Materials ◽  
High Performance ◽  
Energy Content ◽  
High Energy ◽  
Design Concept ◽  
Good Balance ◽  
Low Sensitivity

Amino-nitramino functionalized triazolotriazines with high-energy content and low sensitivity are reported, presenting a potential design concept for high-performance insensitive energetic materials.

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

Molecular design on a new family of azaoxaadamantane cage compounds as potential high-energy density compounds

2019 ◽  
Vol 97 (2) ◽  
pp. 86-93 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
High Energy ◽  
High Energy Density ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Cage Compounds ◽  
New Family

A new family of azaoxaadamantane cage compounds were firstly designed by introducing the oxygen atom into hexanitrohexaazaoxaadmantane (HNHAA) to replace the N–NO2 group. Their properties including heats of formation (HOFs), detonation properties, strain energies, thermal stability, and sensitivity were extensively studied by using density functional theory. All of the title compounds exhibit surprisingly high density (ρ > 2.01 g/cm3) and excellent detonation properties (detonation velocity (D) > 9.29 km/s and detonation pressure (P) > 40.80 GPa). In particular, B (4,8,9,10-tetraazadioxaadamantane) and C (6,8,9,10-tetraazadioxaadamantane) have a remarkably high D and P values (9.70 km/s and 44.45 GPa, respectively), which are higher than that of HNHAA or CL-20. All of the title compound have higher thermal stability and lower sensitivity (h50 > 19.58 cm) compared with the parent compound HNHAA. Three triazatrioxaadamantane cage compounds, D (6,8,9-triazatrioxaadamantane), E (6,8,10-triazatrioxaadamantane), and F (8,9,10-triazatrioxaadamantane), are expected to be relatively insensitive explosives. All of the title compounds exhibit a combination of high denotation properties, good thermal stability, and low insensitivity.

Study on Electronic Structure of GaN under Pressure

2014 ◽  
Vol 900 ◽  
pp. 217-221
Author(s):  
Xing Xiang Ruan ◽  
Xian Hui Zhong ◽  
Fu Chun Zhang ◽  
Wei Hu Zhang
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Potential Method ◽  
High Energy ◽  
Functional Theory ◽  
Conduction Bands ◽  
The Density Functional Theory ◽  
The Relationship ◽  
Pseudo Potential

A detailed theoretical study of electronic structure and optical properties of GaN under pressure was performed by the first-principles calculations of plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The results indicate that Ga-N bond length becomes shorter and the valence bonds shift towards the low energy while the conduction bands towards high energy, the band gap becomes wider with the pressure increasing, and theoretical studies explained the relationship between the band edges, energy gap of GaN and pressure. In addition, the peak in band was cracked slightly, and the Ga 3d-N 2p hybridization was enhanced.

Density functional study of guanidine-azole salts as energetic materials

2018 ◽  
Vol 96 (10) ◽  
pp. 949-956 ◽  
Author(s):  
Si-Yu Xu ◽  
Zhou-Yu Meng ◽  
Feng-Qi Zhao ◽  
Xue-Hai Ju
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Dft Method ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Functional Study ◽  
Detonation Properties ◽  
Geometrical Structures ◽  
Counter Ions ◽  
The Density Functional Theory

A series of guanidine cations and azole anions were designed for use as energetic salts. Their geometrical structures were optimized by the density functional theory (DFT) method. The counter ions were matched by the similar magnitude of the electron affinity (EA) of the cation and the ionization potential (IP) of the anion. The densities, heats of formation, detonation parameters, and impact sensitivity were predicted. The incorporation of guanidine cations and diazole anions are favorable to form thermal stable salts except cation A1. The diaminoguanidine cation has greater impact on the density and detonation properties of the salts than the triaminoguanidine cation. 2-Amino-3-nitroamino-4,5-nitro-dinitropyrazole is the best anion for advancing the detonation performance among all the anions. Incorporating the C=O bond into the guanidine cations enhances the density and detonation performance of the guanidine-azole salts. The salts containing III1–III4 anion have better detonation properties than HMX, indicating that these salts are potential energetic compounds. Compared with RDX or HMX, some salts with diaminoguanidine cation display lower impact sensitivity.

Pressure-Induced Tunable Magnetism and Half-Metallic Stability in Co2FeGa Heusler Alloy

2013 ◽  
Vol 477-478 ◽  
pp. 1303-1306
Author(s):  
Qin Xiang Gao
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Density Functional ◽  
High Energy ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Heusler Compound ◽  
The Density Functional Theory

Using the first-principles calculations within the density functional theory (DFT), we have investigated the structure, magnetism and half-metallic stability of Co2FeGa Heusler compound under pressure from 0 to 50GPa. The results revel that the lattice constant is gradually shrank and total magnetic moment in per unit slightly decreased with increasing pressure, respectively. Moreover, with the increase of the pressure, the Fermi level will move towards high-energy orientation. When the pressure reaches at 30GPa the most stable half-metallicity is observed which the Fermi level is located at the middle of the spin-minority gap.

scholarly journals Are boat transition states likely to occur in Cope rearrangements? A DFT study of the biogenesis of germacranes

2017 ◽  
Vol 13 ◽  
pp. 1969-1976 ◽  
Author(s):  
José Enrique Barquera-Lozada ◽  
Gabriel Cuevas
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Density Functional ◽  
Chair Conformation ◽  
High Energy ◽  
Functional Theory ◽  
Sigmatropic Rearrangements ◽  
The Density Functional Theory ◽  
Reaction Proceeds ◽  
Cope Rearrangements

It has been proposed that elemanes are biogenetically formed from germacranes by Cope sigmatropic rearrangements. Normally, this reaction proceeds through a transition state with a chair conformation. However, the transformation of schkuhriolide (germacrane) into elemanschkuhriolide (elemane) may occur through a boat transition state due to the final configuration of the elemanschkuhriolide, but this transition state is questionable due to its high energy. The possible mechanisms of this transformation were studied in the density functional theory frame. The mechanistic differences between the transformation of (Z,E)-germacranes and (E,E)-germacranes were also studied. We found that (Z,E)-germacranolides are significantly more stable than (E,E)-germacranolides and elemanolides. In the specific case of schkuhriolide, even when the boat transition state is not energetically favored, a previous hemiacetalization lowers enough the energetic barrier to allow the formation of a very stable elemanolide that is even more stable than its (Z,E)-germacrane.

Effect of Co-Doping on Electronic and Magnetic Properties in Ti2NiAl Heusler Alloy

2012 ◽  
Vol 602-604 ◽  
pp. 575-578
Author(s):  
Bo Wu ◽  
Xiu De Yang ◽  
Song Zhang
Keyword(s):  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
High Energy ◽  
Type Structure ◽  
Local Spin Density Approximation ◽  
Lattice Constants ◽  
Co Doping ◽  
The Density Functional Theory ◽  
Co Doped

By using local spin density approximation (LSDA) scheme within the density functional theory (DFT), the structure, magnetism and electronic properties of Co-doped Heusler alloy Ti2NiAl with Hg2CuTi- and Cu2MnAl-type structure are comprehensively investigated. The results revealed that whole of the doped alloys with Hg2CuTi-type structure are ground configurations and half-metallic. With the increase of Co-doped concentration, the lattice constants and total magnetic moments in per unit are changed linearly, and the discrepancies of total energy between Hg2CuTi- and Cu2MnAl structure are also enhanced. Analysis on density of states (DOS) revealed that the Fermi level should gradually move to high-energy orientation with increasing Co content due to stronger hybridization of d-electronic atoms.

Computer Simulation of the Magnesium Silicide Polymorphs

2012 ◽  
Vol 170-173 ◽  
pp. 3312-3315
Author(s):  
Dong Chen ◽  
Chao Xu
Keyword(s):  
Optical Properties ◽  
Energy Region ◽  
High Performance ◽  
Density Functional ◽  
High Energy ◽  
Magnesium Silicide ◽  
High Energy Region ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Pseudo Potential

The anti-cotunnite magnesium silicide was constructed, and its absorption coefficient, dielectric function and loss function have been investigated through the plane-wave pseudo- potential calculations based on the density functional theory. In our scheme, we consider the Mg2Si crystal without defects or cracks. Significant features have been observed for the optical properties in the low-energy region and the high-energy region. The main focus of this paper is to determine the high-pressure optical properties of Mg2Si and find out if this material can be used as high-performance thermoelectric devices.

A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111)

2008 ◽  
Vol 15 (03) ◽  
pp. 249-259 ◽  
Author(s):  
PATRICIA G. BELELLI ◽  
NORBERTO J. CASTELLANI
Keyword(s):  
Energy Barrier ◽  
Density Functional ◽  
Theoretical Study ◽  
High Energy ◽  
Slab Model ◽  
Functional Theory ◽  
Hydrogen Addition ◽  
High Energy Barrier ◽  
The Density Functional Theory ◽  
Cis And Trans

The addition of hydrogen to the carbon–carbon double bond of 2-butenes adsorbed on Pd (111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the Horiuti–Polanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the reaction. The competitive production of trans-2-butene from cis-2-butene requires the conversion from the eclipsed-2-butyl to the staggered-2-butyl isomer. As the corresponding energy barrier is relatively small and because the first of these isomers is less stable than the second, an easy conversion is predicted.

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