Temat: crystal state - Katalog OPAC zbiorów

Skocz do pozycji: 1.

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

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Skocz do pozycji: 2.

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

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