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    Wyświetlanie 1-2 z 2
    Tytuł:
    Detonation Performance of Oxygen-rich Trinitromethylsubstituted Pyrazoles: an in-silico Investigation
    Autorzy:
    Naithani, N.
    George, B. K.
    Powiązania:
    https://bibliotekanauki.pl/articles/358132.pdf
    Data publikacji:
    2018
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    nitropyrazole
    aminonitropyrazoles
    detonation velocity
    detonation pressure
    density functional theory
    high energy molecules
    Opis:
    A new class of high energy molecules was designed and their detonation properties were evaluated using thermo-chemical parameters obtained from quantum chemical calculations at B3LYP/6-31G(d,p) level. The designed molecules exhibited high density, positive oxygen balance and excellent detonation properties. The impact sensitivity of these molecules, in terms of H50 values, was also evaluated from structural correlations. Among these, 3,4,5-tris(trinitromethyl)1H-pyrazol-1-amine (N13) showed the highest detonation pressure (40.67 GPa) and highest detonation velocity (9.17 km/s), though it exhibited high impact sensitive (H50 = 15 cm). Interestingly, 4,5-dinitro-3-(trinitromethyl)-1H-pyrazol-1-amine (N01) (detonation pressure 39.69 GPa; detonation velocity 9.23 km/s) was found to be an ideal high energy molecule with a near zero oxygen balance. The H50 value of N01 was predicted to be 64 cm, which is higher in magnitude, indicating a lower sensitivity than that of the conventionally used RDX (H50 = 26 cm).
    Źródło:
    Central European Journal of Energetic Materials; 2018, 15, 4; 537-533
    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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