Hydroxide derivatives of tetrazole: computational design approach for high-energy materials

2016 ◽  
Vol 94 (9) ◽  
pp. 738-743 ◽  
Author(s):  
Alka Devi ◽  
Vikas D. Ghule
Keyword(s):  
Energetic Materials ◽  
High Performance ◽  
Computational Design ◽  
High Energy ◽  
Heat Of Formation ◽  
Detonation Properties ◽  
Energy Materials ◽  
Explosive Power ◽  
Combustion Properties ◽  
Derivatives Of

Based on the backbone of the nitrogen-rich triazole and tetrazole structure, their N–OH derivatives were designed to improve the properties of energetic materials. This work introduces five novel nitrogen-rich derivatives and their energetic salts as high-performance compounds. Reliable methods and correlations are used to predict the heat of formation, density, detonation, and combustion properties and explosive power. The predicted energetic properties are also compared with well-known explosives, TNT, TATB, RDX, and HMX, to evaluate the performance. A majority of the designed salts exhibited high positive heats of formation, good detonation properties, and high explosive power. Ammonium, hydrazinium, and hydroxylammonium salts (1–3), which have relatively high densities (over 1.86 g/cm3), resulted in good detonation velocities (above 9.0 km/s) and pressures (above 35 GPa), making them competitive energetic materials.

scholarly journals Recent Advances in Synthesis and Properties of Nitrated-Pyrazoles Based Energetic Compounds

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3475 ◽  
Author(s):  
Shijie Zhang ◽  
Zhenguo Gao ◽  
Di Lan ◽  
Qian Jia ◽  
Ning Liu ◽  
...  
Keyword(s):  
Energetic Materials ◽  
High Performance ◽  
High Efficiency ◽  
Low Cost ◽  
Rapid Development ◽  
Development Trend ◽  
High Heat ◽  
High Energy ◽  
Heat Of Formation ◽  
Energetic Compounds

Nitrated-pyrazole-based energetic compounds have attracted wide publicity in the field of energetic materials (EMs) due to their high heat of formation, high density, tailored thermal stability, and detonation performance. Many nitrated-pyrazole-based energetic compounds have been developed to meet the increasing demands of high power, low sensitivity, and eco-friendly environment, and they have good applications in explosives, propellants, and pyrotechnics. Continuous and growing efforts have been committed to promote the rapid development of nitrated-pyrazole-based EMs in the last decade, especially through large amounts of Chinese research. Some of the ultimate aims of nitrated-pyrazole-based materials are to develop potential candidates of castable explosives, explore novel insensitive high energy materials, search for low cost synthesis strategies, high efficiency, and green environmental protection, and further widen the applications of EMs. This review article aims to present the recent processes in the synthesis and physical and explosive performances of the nitrated-pyrazole-based Ems, including monopyrazoles with nitro, bispyrazoles with nitro, nitropyrazolo[4,3-c]pyrazoles, and their derivatives, and to comb the development trend of these compounds. This review intends to prompt fresh concepts for designing prominent high-performance nitropyrazole-based EMs.

Theoretical studies on the structures and detonation properties of nitro derivatives of symmetric benzo-dicycloureas

2014 ◽  
Vol 92 (9) ◽  
pp. 803-808 ◽  
Author(s):  
Congming Ma ◽  
Zuliang Liu ◽  
Qizheng Yao
Keyword(s):  
Molecular Design ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Design And Synthesis ◽  
Molecular Stability ◽  
Nitro Derivatives ◽  
Derivatives Of

The nitro derivatives of symmetric benzo-dicycloureas were designed and optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G** level. The theoretical molecular density, heat of formation, detonation velocity, and detonation pressure, estimated using Kamlet–Jacobs equations, showed that the detonation properties of compound 7 were excellent, while compounds 8 and 9 were unstable, and the molecular symmetry, steric hindrance, and hydrogen bonds were considered to be the three main factors contributing to molecular stability. These results provide basic information for the molecular design and synthesis of novel high energy density compounds.

scholarly journals Preparation and Characterization of Al/HTPB Composite for High Energetic Materials

Nanomaterials ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 2222
Author(s):  
Alexander Vorozhtsov ◽  
Marat Lerner ◽  
Nikolay Rodkevich ◽  
Sergei Sokolov ◽  
Elizaveta Perchatkina ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Experimental Studies ◽  
High Energy ◽  
High Reactivity ◽  
Ease Of Use ◽  
Slow Heating ◽  
Energy Materials ◽  
Nanosized Powders ◽  
The Cost

Nanosized Al (nAl) powders offer increased reactivity than the conventional micron-sized counterpart, thanks to their reduced size and increased specific surface area. While desirable from the combustion viewpoint, this high reactivity comes at the cost of difficult handling and implementation of the nanosized powders in preparations. The coating with hydroxyl-terminated polybutadiene (HTPB) is proposed to improve powder handling and ease of use of nAl and to limit its sensitivity to aging. The nAl/HTPB composite can be an intermediate product for the subsequent manufacturing of mixed high-energy materials while maintaining the qualities and advantages of nAl. In this work, experimental studies of the high-energy mixture nAl/HTPB are carried out. The investigated materials include two composites: nAl (90 wt.%) + HTPB (10 wt.%) and nAl (80 wt.%) + HTPB (20 wt.%). Thermogravimetric analysis (TGA) is performed from 30 to 1000 °C at slow heating rate (10 °C/min) in inert (Ar) and oxidizing (air) environment. The combustion characteristics of propellant formulations loaded with conventional and HTPB-coated nAl are analyzed and discussed. Results show the increased burning rate performance of nAl/HTPB-loaded propellants over the counterpart loaded with micron-sized Al.

Synthesis, characterization and thermolysis studies on new derivatives of 2,4,5-trinitroimidazoles: Potential insensitive high energy materials

2007 ◽  
Vol 143 (1-2) ◽  
pp. 192-197 ◽  
Author(s):  
H.S. Jadhav ◽  
M.B. Talawar ◽  
R. Sivabalan ◽  
D.D. Dhavale ◽  
S.N. Asthana ◽  
...  
Keyword(s):  
High Energy ◽  
Energy Materials ◽  
High Energy Materials ◽  
Derivatives Of

scholarly journals 1,2,5-Oxadiazole-1,2,3,4-Tetrazole Based High Energy Materials: Molecule Design and Screen

2020 ◽  
Author(s):  
Xinghui Jin ◽  
Menghui Xiao ◽  
Jianhua Zhou ◽  
Bingcheng Hu
Keyword(s):  
High Energy ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Bond Dissociation Energies ◽  
Energy Materials ◽  
Thermal Stabilities ◽  
High Energy Materials ◽  
Bond Dissociation ◽  
Dissociation Energies

A series of 1,2,5-oxadiazole-1,2,3,4-tetrazole based high energy materials were theoretically designed and investigated. Their heats of formation, detonation properties and thermal stabilities were calculated by isodesmic reactions, Kamlet-Jacobs equations and bond dissociation energies, respectively. The results show that all the designed compounds possess high positive heats of formation and the –N=N–/–N3 substituents were found to be more helpful in improving the heats of formation than other substituents. The change tendency of densities, detonation pressures and detonation velocities were approximately the same to each other which suggests that values of densities were the key parameter to detonation properties rather than other parameters. In view of bond dissociation energies, the –CN/–NH2 substituents will be helpful to improve the thermal stabilities of the designed compounds while the other substituents/bridges will decrease their thermal stabilities to some extent. Take detonation properties and thermal stabilities into consideration, six compounds (C7, D3, D7, F7, G7 and H7) were selected as potential high energy density compounds since they had higher detonation properties and thermal stabilities than those of RDX. Finally, electronic structures (such as distribution of frontier molecular orbitals and electrostatic potentials) of the selected compounds were simulated to give a better understanding of these compounds.

scholarly journals Theoretical studies of novel high energy density materials based on oxadiazoles

2021 ◽  
Author(s):  
Wenxin Xia ◽  
Renfa Zhang ◽  
Xiaosong Xu ◽  
Congming Ma ◽  
Peng Ma ◽  
...  
Keyword(s):  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Energetic Compounds ◽  
Functional Theory ◽  
High Energy Density Materials ◽  
Thermal Stability Of

Abstract In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high-density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT). The structure, heat of formation (HOF), density, detonation performances (detonation pressure P , detonation velocity D , detonation heat Q ), and thermal stability of each compound were systematically studied based on molecular dynamics. The results showed that the -N 3 group has the greatest improvement in HOF. For the detonation performances, the directly linked, -N=N-, -NH-NH- were beneficial when used as a bridge between 1,2,5-oxadiazole and 1,3,4-oxadiazole, and it can also be found that bridge changing had little effect on the trend of detonation performance, while energetic groups changing influenced differently. The designed compounds (except for A2 , B2 , B4 ) all had higher detonation properties than TNT, A6 ( D = 9.41 km s -1 , P = 41.86 GPa, Q = 1572.251 cal g -1 ) was the highest, followed D6 had poorer performance ( D = 8.96 km s -1 , P = 37.46 GPa, Q = 1354.51 cal g -1 ).

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.

Nano-Scale Copper Oxide: Preparation, Characterization and its Effect on the Thermal Behavior of Ammonium Perchlorate

2019 ◽  
Vol 818 ◽  
pp. 134-138 ◽  
Author(s):  
M. Yehia ◽  
A. Elbeih ◽  
Waleed F. Aly
Keyword(s):  
Thermal Behavior ◽  
Copper Oxide ◽  
Energetic Materials ◽  
High Energy ◽  
Average Particle ◽  
Energy Materials ◽  
Obvious Effect ◽  
Rocket Propellants ◽  
Nano Scale ◽  
Solid Rocket

A new generation of high energy materials depends on the use of Nano-particle oxides. Nano-scale copper oxide (nano-CuO) has large surface area and surface energy which is suitable for its application in the field of energetic materials. This manuscript reports a method for the synthesis of nano-CuO by a liquid-state reaction method. The prepared nano-CuO was characterized by transmission electron microscopy (TEM) and X-ray diffraction (XRD) to check the particles size, purity and morphology of the crystals. The effect of Nano-CuO on the thermal behavior of AP was tested by differential scanning calorimeter (DSC). The results proved that the average particle sizes of the nano-cuo particles are in the range of 10-20 nm. The thermal degradation rate of AP was increased by 23% in the presence of 1% nano-CuO and the heat release was increased by 51%. It was concluded that nano-CuO could have obvious effect on the burning behavior, performance and combustion characteristics of the solid rocket propellants.

scholarly journals Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5438
Author(s):  
Danijela S. Kretić ◽  
Ivana S. Veljković ◽  
Aleksandra B. Đunović ◽  
Dušan Ž. Veljković
Keyword(s):  
Electrostatic Potential ◽  
High Performance ◽  
Density Functional ◽  
High Efficiency ◽  
High Energy ◽  
Molecular Surface ◽  
Energy Materials ◽  
Dissociation Energies ◽  
Central Regions ◽  
And Performance

The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.

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