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Wyszukujesz frazę "molecules" wg kryterium: Temat


Wyświetlanie 1-3 z 3
Tytuł:
Analitical criteria of homogeneous and heterogeneous detonation of liquid energetic materials
Autorzy:
Kaim, S.
Powiązania:
https://bibliotekanauki.pl/articles/92588.pdf
Data publikacji:
2013
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
mechanism detonation initiation
hot spots
nanopores
emission atoms and molecules
shock dissociation molecules
Opis:
Statistical theory of liquids is used to investigate mechanism of detonation initiation on fronts of flat shock waves in homogeneous liquid and in liquid containing spherical nanopores. We calculated thermodynamic parameters of liquid methane sufficient for shock dissociation of molecules at a front of a shock wave. Calculations of the average single-particle force potential show that at high pressures and temperatures atoms and molecules get emitted from the surface into a nanopore with hyper-thermal speeds. Implosion of spherically symmetric stream of molecules may lead to destruction of the molecules at impact. We explained existence of top and bottom bounds for pressure during detonation initiation in heterogeneous energetic materials. In terms of pair interaction potentials and correlation functions there are formulated criteria for boundary values of thermodynamic parameters which are required for initiation of homogeneous and heterogeneous detonations based on the "hot spot"’ mechanism.
Źródło:
Materiały Wysokoenergetyczne; 2013, T. 5; 5-13
2083-0165
Pojawia się w:
Materiały Wysokoenergetyczne
Dostawca treści:
Biblioteka Nauki
Artykuł
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
    Wyświetlanie 1-3 z 3

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