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    Wyświetlanie 1-3 z 3
    Tytuł:
    Quantum Chemical Study of Aminonitrocyclopentanes as Possible High Energy Density Materials (HEDMs)
    Autorzy:
    Bai, J.
    Chi, W. J.
    Li, L. L.
    Yan, T.
    Wen, X. E.
    Li, B. T.
    Wu, H. S.
    Ma, F. L.
    Powiązania:
    https://bibliotekanauki.pl/articles/358101.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    cyclopentane derivatives
    high energy density materials
    impact sensitivity
    quantum chemistry
    DFT
    available free space
    Opis:
    Nitro and amine groups were introduced into the cyclopentane skeleton, and the heats of formation, detonation performance, bond dissociation energies, and impact sensitivity for these aminonitrocyclopentanes were calculated in detail at the B3LYP/6-311G** level. The results show that all of the derivatives have negative heats of formation, which are influenced by the position of the substituent groups. Their stabilities were estimated and analyzed according to their bond dissociation energies and calculated characteristic H50 values. Most of the compounds were found to have a lower impact sensitivity than HMX. Furthermore, the detonation velocities and detonation pressures were predicted via the Kamlet-Jacobs equation. Of all these aminonitrocyclopentanes, E has the best detonation properties (ρ = 2.05 g/cm3, D = 9.11 m/s, P = 39.62 GPa) and can be considered as a candidate high energy density material.
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 4; 467-480
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis, Crystal Structure, and Properties of a Novel, Highly Sensitive Energetic, Coordination Compound: Iron (II) Carbohydrazide Perchlorate
    Autorzy:
    Liu, R.
    Zhou, Z.
    Qi, S.
    Yang, L.
    Wu, B.
    Huang, H.
    Zhang, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/358343.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    iron (II) carbohydrazide perchlorate
    energetic material
    high
    sensitivity
    DFT
    energy gap
    Opis:
    A single crystal of iron (II) carbohydrazide perchlorate [FeII (CHZ)3](ClO4)2 (FeCP), a novel, lead-free, energetic coordination compound, was synthesized and its structure determined by X-ray single crystal diffraction for the frst time. The crystal belongs to the monoclinic system P2(1)/n space group, with a = 1.0066(2) nm, b = 0.8458(2) nm, c = 2.1194(4) nm, β = 100.693(3)° and Z = 4. The central Fe(II) ion is coordinated to three bidentate carbohydrazide units through the carbonyl oxygen atom and an amino nitrogen atom, forming a six-coordinated, non-centrosymmetric complex cation. The thermal analyses by differential scanning calorimetry and thermogravimetry show that the onset temperature of thermal decomposition (152.7 °C) and the critical temperature of thermal explosion of FeCP (161.2 °C) are both much lower than those of other transition metal carbohydrazide perchlorate compounds, and also those of some other primary explosives in service. FeCP has a high enthalpy of combustion, as measured by oxygen bomb calorimetry. The impact, friction and fame sensitivity tests indicate that FeCP is extremely sensitive and hazardous. Unexpected explosions occurred even during the operational processes. In order to explore the intrinsic cause of these explosions, theoretical calculations of the orbital energies were performed based on DTF. These results reveal that the impact sensitivity is positively correlated with the energy gap between HOMO and LUMO: the smaller energy gap results in the higher impact sensitivity.
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 1; 17-36
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Influence of Processing Techniques on Mechanical Properties and Impact Initiation of an Al-PTFE Reactive Material
    Autorzy:
    Feng, B.
    Fang, X.
    Li, Y.-C.
    Wu, S.-Z.
    Mao, Y.-M.
    Wang, H.-X.
    Powiązania:
    https://bibliotekanauki.pl/articles/358654.pdf
    Data publikacji:
    2016
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    Al-PTFE
    reactive materials
    quasi-static compression
    impact initiation
    Opis:
    Reactive materials (RMs) or impact-initiated materials have received much attention as a class of energetic materials in recent years. To assess the influence of processing techniques on mechanical properties and impact initiation behaviors of an Al-PTFE reactive material, quasi -static compression tests and drop-weight tests were performed. Scanning electron microscopy (SEM) was used to identify the characteristics of the interior microstructures of the Al-PTFE samples. A sintering process was found to transform Al-PTFE from a brittle to a ductile material with an increased elasticity modulus (from 108-160 MPa to 256-336 MPa) and yield stress (from 12-16 MPa to 19-20 MPa). Increasing the molding pressure from 36 MPa to 182 MPa increased the elastic modulus of all Al-PTFE samples and also the yield stress of unsintered ones. Unsintered samples in general required less energy to initiate than sintered ones. As the molding pressure increased, the impact initiation energy for sintered Al-PTFE fell from 96 J to 68 J, whereas the initiation energy for unsintered Al-PTFE rose from 68 J to 85 J. PTFE nanofiber networks observed in sintered samples formed under the higher molding pressures could contribute to the opposite trends observed in the impact initiation energy of unsintered and sintered Al-PTFE samples.
    Źródło:
    Central European Journal of Energetic Materials; 2016, 13, 4; 989-1004
    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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