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    Wyświetlanie 1-4 z 4
    Tytuł:
    Computational Characterization of Two Di-1,2,3,4-tetrazine Tetraoxides, DTTO and iso-DTTO, as Potential Energetic Compounds
    Autorzy:
    Politzer, P.
    Lane, P.
    Murray, J. S.
    Powiązania:
    https://bibliotekanauki.pl/articles/358276.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    DTTO
    iso-DTTO
    detonation properties
    impact sensitivities
    Opis:
    Abstract: The isomeric di-1,2,3,4-tetrazine tetraoxides DTTO and iso-DTTO have aroused considerable interest in recent years as potential energetic compounds, due to their predicted high densities and heats of formation and superior detonation properties. While neither has yet been synthesized, it has been suggested that the N→O linkages on alternate nitrogens will have a stabilizing effect. In the present study, we have reassessed the expected properties of DTTO and iso-DTTO. We fnd their anticipated detonation velocities and detonation pressures to be improved over HMX and similar to CL-20. The molecular surface electrostatic potentials of DTTO and iso-DTTO are consistent with the proposed stabilizing infuence of the N→O bonds. Furthermore, estimates of the available free space in the crystal lattices indicate that DTTO and iso-DTTO may be signifcantly less sensitive to impact than either HMX or CL-20.
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 1; 37-52
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Computational Characterization of a Potential Energetic Compound: 1,3,5,7-Tetranitro-2,4,6,8-tetraazacubane
    Autorzy:
    Politzer, P.
    Lane, P.
    Murray, J. S.
    Powiązania:
    https://bibliotekanauki.pl/articles/357960.pdf
    Data publikacji:
    2011
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    1,3,5,7-tetranitro-2,4,6,8-tetraazacubane
    energetic performance
    density
    impact sensitivity
    Opis:
    The high densities and (strain-induced) enthalpies of formation of cage-type molecules have drawn attention to their polynitro derivatives as potential energetic materials. Several such compounds have been synthesized, including octanitrocubane and hexanitrohexaazaisowurtzitane. One that has not yet been prepared but has evoked continuing interest is 1,3,5,7-tetranitro-2,4,6,8- tetraazacubane. Some years ago, on the basis of a very high estimated density (about 2.19 g/cm3), it was predicted to have detonation properties greatly superior to those of HMX. We have now used computational procedures developed since that time to reassess the expected detonation performance of this compound. We find: density, 1.940 g/cm3; solid phase enthalpy of formation at 298 K, 757 cal/g; detonation velocity, 9.8 mm/µs; detonation pressure, 444 kbar; impact sensitivity, h50 ∼ 40 cm. These are all better than the corresponding values for HMX, but not by as much as had been estimated earlier.
    Źródło:
    Central European Journal of Energetic Materials; 2011, 8, 1; 39-52
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Tricyclic polyazine n-oxides as proposed energetic compounds
    Autorzy:
    Politzer, P.
    Lane, P.
    Murray, J. S.
    Powiązania:
    https://bibliotekanauki.pl/articles/358097.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    tricyclic polyazine N-oxides
    detonation performance
    sensitivity
    free space in crystal lattice
    molecular electrostatic potentials
    Opis:
    In designing proposed new explosives, we seek a balance between high detonation performance and low sensitivity. Accordingly we focus upon (1) planar molecules, for better packing efficiency and reduced shear strain upon impact/ shock, (2) high nitrogen content, for greater density and enthalpy of formation, (3) N→O linkages rather than NO2 or ONO2 groups as sources of oxygen, and (4) presence of NH2 groups, if possible, to increase density and diminish sensitivity. Here we report the results of a computational assessment of three tricyclic polyazine N-oxides that essentially satisfy these structural criteria. Their predicted crystal densities range from 1.96 to 2.03 g/cm3. The calculated solid phase enthalpies of formation are between 135 and 314 kcal/mol. The computed detonation velocities and detonation pressures are similar to HMX for two of the compounds and significantly greater for the third, exceeding even CL-20. Impact sensitivities were estimated on the basis of (1) the free space available in the respective crystal lattices, and (2) the molecular surface electrostatic potentials. All three compounds are expected to be less impact sensitive than both HMX and CL-20. One of the three in particular is suggested to represent the best balance between detonation performance and sensitivity.
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 3; 305-323
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Computational Investigation of Amine Complexes of 2,4,6-Trinitrotoluene
    Autorzy:
    Politzer, P.
    Murray, J. S.
    Koppes, W. M.
    Concha, M. C.
    Lane, P.
    Powiązania:
    https://bibliotekanauki.pl/articles/358818.pdf
    Data publikacji:
    2009
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    trinitrotoluene
    amine interactions
    hypergolic reactions
    Opis:
    Using the B3PW91/6-31G(d) computational procedure, we fnd two types of complexes to be formed between aliphatic amines and 2,4,6-trinitrotoluene (TNT). Type 1 are noncovalent, primarily electrostatic interactions that occur in the vicinities of the NO2 groups; Type 2 are δ-adducts, at carbons 1, 3 and 5. In Type 1, the TNT framework is very little affected. In Type 2, however, the site of the complex becomes quasi-tetrahedral, with longer bonds to its neighbors in the ring; the C-NO2 bonds are shortened. The Type 1 complexes have weakly negative (attractive) interaction enthalpies. For one of them, utilizing a chargetransfer formalism, we obtained a wave length for an electronic transition to a low-lying dative excited state that is in good agreement with observed values. The Type 2 interaction enthalpies are near-zero or even positive; however all of the complexes correspond to energy minima (no imaginary frequencies). For one of the Type 2, a transition state to a nitronic acid was found, with an activation enthalpy of only 5.6 kcal/mole. This indicates a possible route for amine-induced decomposition of TNT.
    Źródło:
    Central European Journal of Energetic Materials; 2009, 6, 2; 167-182
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-4 z 4

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