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Wyszukujesz frazę "structure materials" wg kryterium: Temat


Wyświetlanie 1-2 z 2
Tytuł:
Hydrazinium 5-Aminotetrazolate: an Insensitive Energetic Material Containing 83.72% Nitrogen
Autorzy:
Fischer, N.
Klapötke, T. M.
Scheutzow, S.
Stierstorfer, J.
Powiązania:
https://bibliotekanauki.pl/articles/358539.pdf
Data publikacji:
2008
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
hydrazines
tetrazoles
crystal structure
energetic materials
sensitivities
Opis:
Hydrazinium 5-aminotetrazolate (2) was synthesized via two facile routes. Both the reaction of 5-amino-1H-tetrazole (1) with hydrazine hydrate in aqueous solution and the reaction of 1 with diluted hydrazine solution in THF yield 2 in excellent purities and yields. 2 was characterized comprehensively by X-ray diffraction, IR, Raman and multinuclear NMR spectroscopy, mass spectrometry, elemental analysis and differential scanning calorimetry. The heat of formation was calculated (CMS-4M) using the atomization method to be 373 kJ mol-1. With this value and the X-ray density several detonation parameter (heats of explosion, detonation pressure, detonation velocity, explosion temperature) were calculated with the EXPLO5 computer software. An incredible high value (9516 m s-1) was obtained for the detonation velocity. Therefore experimentally tests to determine the velocity of detonation were performed. In addition the use of 2 in solid propellant compositions was calculated and tested in combination with oxidizers, e.g. ammonium dinitramide. Lastly the sensitivities towards impact, friction and electrostatic discharge were determined with the BAM drophammer, friction tester and an ESD machine.
Źródło:
Central European Journal of Energetic Materials; 2008, 5, 3-4; 3-18
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Crystal Structure Prediction and Charge Density Distribution of Highly Energetic Dimethylnitraminotetrazole: a First Step for the Design of High Energy Density Materials
Autorzy:
Arputharaj, D. S.
Srinivasan, P.
Asthana, S. N.
Pawar, R. B.
Kumaradhas, P.
Powiązania:
https://bibliotekanauki.pl/articles/358205.pdf
Data publikacji:
2012
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
energetic materials
crystal structure prediction
charge density analysis
atoms in molecules
electrostatic potential
Opis:
The crystal structure of dimethylnitraminotetrazole has been predicted, based on systematically searching for densely packed structures within common organic crystal coordination types, followed by lattice energy minimization. The predicted crystal structures almost match the reported crystal structure determined by X-ray diffraction analysis. To understand the effect of the initial molecular geometry on the crystal packing, the crystal structure simulation was carried out for molecules taken from different environments, such as the X-ray structure (crystal field) and also from ab initiocalculations (gas phase). The predicted crystal structures from both environments are very similar to the reported X-ray structure with a maximum deviation of 4.5%. The crystal density predicted from both methods is close to that reported. The bond topological, energetic and electrostatic properties of the isolated molecule from the predicted crystal structure have been determined using Bader's theory of atoms in molecules. The bond topological characterization reveals that the C-N bond is the weakest bond in the molecule. A large electronegative potential is found in the vicinity of the NO2group and the nitrogen-rich region of the tetrazole ring; these are probably the reactive sites of this molecule.
Źródło:
Central European Journal of Energetic Materials; 2012, 9, 3; 201-217
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
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