High Energy Density Materials Based on Tetrazole and Nitramine Compounds
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منابع مشابه
DFT Study of 1H-tetrazolyl derivatives of tetrahedrane
Tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (HEDMs). In this work, theoretical studies on the 1Htetrazolylderivatives of tetrahedrane were done at the density functional theory (DFT) method withthe 6-31G(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...
متن کاملStudy of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory
High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...
متن کاملStudy of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory
High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...
متن کاملCrystal Density Prediction, Charge Density Distribution and the Explosive Properties of the Highly Energetic Molecule 2-Methyl-5-nitramino-tetrazole: a DFT and AIM Study
The ab initio crystal density, bond topological and explosive properties of the energetic molecule 2-methyl-5-nitraminotetrazole (MNAT) have been calculated by the MOLPAK/PMIN software and the AIM theory. The density predicted from the crystal structure simulation almost matches the experimental density. The geometrical parameters of the molecule lifted from the crystal structure are in very cl...
متن کاملStructural and electron aspects of nitrogen–nitrogen bond
Introduction Nitrogen, like many other chemical elements, has catenation ability. The variety and multiplicity of molecular structures with nitrogen-nitrogen bond is significantly smaller than for carbon. Such compounds are of particular interest as potential high-energy density materials (HEDM) [1], because they can undergo exothermic reaction Nx → (x/2)N2 releasing 50 kcal/mol or more per one...
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