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    Wyświetlanie 1-6 z 6
    Tytuł:
    Prognosis of energetic compounds stability in solid phase
    Autorzy:
    Manelis, G. B.
    Nazin, G. M.
    Prokudin, V. G.
    Powiązania:
    https://bibliotekanauki.pl/articles/358925.pdf
    Data publikacji:
    2009
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    monomolecular reactions
    crystal state
    retarding
    Opis:
    Results of the analysis and specification of phenomenological models of the monomolecular reactions running homogeneously in volume of undisturbed crystal lattice or localized on its defects are presented. It is shown, that within the limits of these models it is possible to calculate with satisfactory accuracy the ratio of rate constants in liquid and solid phases KT = kliq/ksol, and thus on known kliq to predict ksol, describing stability of substance.
    Źródło:
    Central European Journal of Energetic Materials; 2009, 6, 1; 31-44
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Predicted Crystal Structures, Analysis, Impact Sensitivities and Morphology of Solid High-Energy Complexes: Alkaline-Earth Carbohydrazide Perchlorates
    Autorzy:
    Liu, Y.
    Zhang, R.
    Feng, C.-G.
    Yang, L.
    Zhang, T.-L.
    Powiązania:
    https://bibliotekanauki.pl/articles/358890.pdf
    Data publikacji:
    2015
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    crystal structure
    density of state
    thermodynamic property
    impact sensitivity
    crystal morphology
    Opis:
    The crystal structures, density of states, energy gap, thermodynamic properties, impact sensitivities and morphology of beryllium carbohydrazide perchlorate ([Be(CHZ)3](ClO4)2), magnesium carbohydrazide perchlorate ([Mg(CHZ)3](ClO4)2), calcium carbohydrazide perchlorate ([Ca(CHZ)3] (ClO4)2), strontium carbohydrazide perchlorate ([Sr(CHZ)3](ClO4)2) and barium carbohydrazide perchlorate ([Ba(CHZ)3](ClO4)2) were investigated using the density functional theory (DFT) and crystal morphology theory. The results show that all of the complexes have six-coordinated distorted octahedra, which is different from previous works. This was rationalised by consideration of the intermolecular interactions in the crystal structures. Hence the crystal structure is now more reliable. The chemical reactions of the whole molecule may be triggered by an electron transition of CHZ or ClO4 −. Furthermore the energy gaps were observed, and the values of the impact sensitivities were inferred to have the following sequence: [Be(CHZ)3](ClO4)2 > [Mg(CHZ)3](ClO4)2 > [Sr(CHZ)3](ClO4)2 > [Ca(CHZ)3](ClO4)2 > [Ba(CHZ)3](ClO4)2. In addition, the thermodynamic equations at 25-1000 K were obtained. The positive values of the standard molar free enthalpies shows that carbohydrazide perchlorates are stable at 298.15 K. The (1 0 -1) and (0 0 2) faces are the most important growth directions of the crystal morphologies, and have the minimum growth rates. From the cleaved main growth faces, it can be deduced that surface active agents with active hydrogen atoms in the functional groups could be used as crystal-control reagents to control the crystal morphology for alkaline-earth carbohydrazide perchlorates.
    Źródło:
    Central European Journal of Energetic Materials; 2015, 12, 2; 229-248
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Formation of Transition Phases on Interface between Monocrystalline Fe and Cu Due to Mutual Solid-State Diffusion
    Autorzy:
    Perek-Nowak, M.
    Boczkal, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/351905.pdf
    Data publikacji:
    2016
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    copper single crystals
    iron single crystal
    transition phase
    solid-state diffusion
    Opis:
    Interdiffusion between Fe (Armco) and Cu single crystals of similar orientation (around [110]) annealed at temperatures of 873 and 973K in air for 0.5 up to 4 h is studied. Formation of three phases different in their chemical composition has been observed: 1) oxide layer on Cu border (porous), 2) a layer rich in copper, iron and oxygen, 3) a layer of iron and oxygen with only small addition of Cu. All reactions of interface formation occurred in solid state. It was noted that oxygen plays an important role in development of new phases. Strong Kirkendall effect is observed due to large difference in diffusion coefficients of copper atoms to iron, DCu→Fe=300exp(-67800/RT) and iron atoms to copper DCu→Fe=0.091exp(-46140/RT).
    Źródło:
    Archives of Metallurgy and Materials; 2016, 61, 2A; 581-586
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Investigation of coupling effect between a unidirectional air waveguide and two cavities with one-way rotating state
    Autorzy:
    Gao, Yongfeng
    He, Liu
    Jiang, Zhen
    Zhou, Jun
    Shi, Yuejia
    Bai, Wenfang
    Powiązania:
    https://bibliotekanauki.pl/articles/174202.pdf
    Data publikacji:
    2020
    Wydawca:
    Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
    Tematy:
    waveguide-cavity coupling
    magneto-optical photonic crystal
    unidirectional air waveguide
    one-way rotating state
    finite element method
    Opis:
    In the paper we present an implementation of resonance coupling between a unidirectional air waveguide and two cavities with one-way rotating state in a two-dimensional dielectric photonic crystal and a magneto-optical photonic crystal. We theoretically calculate the dispersion curves of the line defect waveguide and the dispersion curves of waveguide-cavity interaction, respectively. Numerical simulations show that, via waveguide-cavity coupling, a series of interesting resonance phenomena can be generated in the system. By modifying direction of the applied external magnetic field, storing and discharging of photonic energy can be realized. Our work may provide a practical and useful guidance for optical communications.
    Źródło:
    Optica Applicata; 2020, 50, 1; 49-59
    0078-5466
    1899-7015
    Pojawia się w:
    Optica Applicata
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Struktura a nieelastyczne rozpraszanie neutronów przez kryształy molekularne z wiązaniami wodorowymi
    Structure and inelastic neutron scattering by the molecular crystals with the hydrogen bonds
    Autorzy:
    Rok, M.
    Bator, G.
    Sobczyk, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/171492.pdf
    Data publikacji:
    2017
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    kompleksy molekularne
    wiązanie wodorowe
    struktura krystaliczna
    rozpraszanie neutronów
    dynamika cząsteczek w fazie stałej
    molecular complexes
    hydrogen bonds
    crystal structure
    neutron scattering
    molecular dynamics in the solid state
    Opis:
    The molecular crystals, which are built of organic or organic-inorganic molecules, are characterized by the weak intermolecular interactions. From the viewpoint of the potential applications in electronics or optoelectronics the electric properties of the crystals are essential. In turn these properties are related to their crystal structure as well as the dynamics of the molecules in the solid state. The existence of the hydrogen bonds in the crystal structures, conventional and unconventional, is crucial from the viewpoint of the electric properties of the crystals. The dynamics of methyl groups present in the structure can be a measure of the molecular interactions in the crystals. In this work the dynamical properties, first of all taking into account the research results concerning the neutron scattering, will be discussed. The neutron technique is very effective as regards the methyl group dynamics investigations. The relationship between a formation of the conventional and unconventional hydrogen bonds and a tunneling of the methyl groups at low temperature will be discussed. The method of the interpretation of the INS spectra will be described taking into account the theoretical model, the parameters of which are fitted to the experimental data. The examples will regard the following molecular crystals: p-N,N’-1,10-tetraacethyldiaminodurene (TADD) (Figs. 2 and 4), 2,3,5,6-tetramethylpyrazine with chloranilic acid (TMP·CLA) (Figs. 5, 6 and 7), 2,3,5,6- tetramethylpyrazine with bromanilic acid (TMP·BRA) (Figs. 5 and 6) and the crystal of 3,4,7,8-tetramethylphenantroline (Me4phen) and its complex with picric acid (Me4phen·PIC) (Figs. 8 and 9). In this paper we have shown that the surrounding of the methyl group and its interactions with the adjacent molecules has a stronger effect than the changes in the electronic charge density in the molecule.
    Źródło:
    Wiadomości Chemiczne; 2017, 71, 7-8; 533-557
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Crystal structure and spectroscopic properties of 4-acetaminopyridine and its protonated form
    Autorzy:
    Koleva, B.B.
    Nikolova, R.
    Tchapkanov, A.
    Kolev, T.
    Mayer-Figge, H.
    Spiteller, M.
    Sheldrick, W.S.
    Powiązania:
    https://bibliotekanauki.pl/articles/778733.pdf
    Data publikacji:
    2009
    Wydawca:
    Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
    Tematy:
    4-acetyloaminopirydyna
    struktura kryształów
    spektroskopia IR
    spektroskopia UV
    4-acetaminopyridine
    protonated form
    crystal structure
    solid-state linear polarized IR spectroscopy
    UV spectroscopy
    quantum chemical calculations
    1H and 13C NMR
    ESI-MS
    TGA and DSC
    Opis:
    4-Acetaminopyridine dihydrate and its protonated form, stabilized as the hydrochloride salt have been synthesized and spectroscopic elucidated in solution and in the solid-state by means of the inear-polarized solid state IR-spectroscopy (IR-LD), UV-spectroscopy, TGA, DSC, and the positive and negative ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and the electronic spectra. The spectroscopic and theoretical data are compared with the structure of the first compound obtained by single crystal X-ray diffraction. The effect of Npy protonation on the optical and magnetic properties of a 4-acetaminopyridine is discussed.
    Źródło:
    Polish Journal of Chemical Technology; 2009, 11, 3; 35-40
    1509-8117
    1899-4741
    Pojawia się w:
    Polish Journal of Chemical Technology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-6 z 6

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