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    Wyświetlanie 1-5 z 5
    Tytuł:
    Toluene Mono-nitration in a Semi-batch Reactor
    Autorzy:
    Chen, L. P.
    Chen, W. P.
    Liu, Y.
    Peng, J. H.
    Liu, R. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/358853.pdf
    Data publikacji:
    2008
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    toluene mono-nitration
    apparent activation energy
    semi-batch reaction
    thermal hazard
    Opis:
    Toluene mono-nitration in a semi-batch reactor was investigated with reaction calorimeter (RC1). The mixed acid HNO3/H2SO4/H2O (wt%) was used in proportion 13/66/21, which is similar to industrial parameters. The exothermic rates at different reaction temperatures were compared, and then the curves of heat generation rate after dosing were analyzed. The Maximal Temperature attainable by runaway of the desired Synthetic Reaction (MTSR) under different conditions were calculated for the course hazard evaluation. The results showed that the average reaction heat of mono-nitration was between 169.07~177.11 kJ mol-1, and the special heat of reactant was about 2 kJ kg-1 K-1. Average Ea of second order kinetic was about 30 kJ mol-1, and reaction rate was 10-4 mol s-1 l-1 order of magnitude when the strength of sulphuric acid was about 73.5%. It was also found that when temperature or stirring speed increases, the potential heat accumulation decreases.
    Źródło:
    Central European Journal of Energetic Materials; 2008, 5, 2; 37-47
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    A Facile Synthesis of 3,3'-Dinitro-5,5'-diamino-bi-1,2,4-triazole and a Study of Its Thermal Decomposition
    Autorzy:
    Ma, Q.
    Lu, H.
    Qu, Y.
    Liao, L.
    Li, J.
    Fan, G.
    Chen, Y.
    Powiązania:
    https://bibliotekanauki.pl/articles/358272.pdf
    Data publikacji:
    2017
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    3,3’-dinitro-5,5’-diamino-bi-1,2,4-triazole
    facile synthesis
    DSC-TG
    RSFTIR
    TG-IR
    thermolysis
    Opis:
    3,3’-Dinitro-5,5’-diamino-bi-1,2,4-triazole (DABNT) was synthesized by a facile method and its crystalline density was determined as 1.839 g·cm−3 at 293(2) K by X-ray diffraction. Its thermal decomposition kinetics and mechanism were studied by means of differential scanning calorimetry-thermogravimetry (DCS-TG), in situ thermolysis by rapid-scan Fourier transform infrared spectroscopy (RSFTIR) and simultaneous TG-IR technology. The results showed that the apparent activation energies obtained by the Kissinger, Ozawa and Starink methods were 122.9 kJ·mol−1, 123.2 kJ·mol−1 and 123.5 kJ·mol−1, respectively. The thermodynamic parameters of ΔS≠, ΔH≠ and ΔG≠ were −37.5 J·K−1·mol−1, 118.4 kJ·mol−1 and 138.7 kJ·mol−1, respectively. The decomposition reaction process of DABNT starts with the transformation from a primary amine to a secondary amine and then the loss of one nitro-group from the DABNT structure. Gaseous products, such as N2O and H2O, were detected from decomposition in the range of 50-300 °C. Density functional theory (DFT) calculations were further employed to illustrate the decomposition mechanism. The above-mentioned information on the synthesis and thermal behaviour is quite useful for the scale-up and evaluation of the thermal safety of DABNT.
    Źródło:
    Central European Journal of Energetic Materials; 2017, 14, 2; 281-295
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Dft investigation of a high energy density polynitro compound, 2,2’-Bis(trinitromethyl)-5,5’-azo-1,2,3,4- tetrazole
    Autorzy:
    Lin, H.
    Zhu, S. G.
    Chen, P. Y.
    Li, K.
    Li, H. Z.
    Peng, X. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/358030.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    polynitro
    electronic structure
    thermodynamic properties
    crystal structure
    detonation performance
    stability
    Opis:
    A novel polynitro compound, 2,2’-bis(trinitromethyl)-5,5’-azo- 1,2,3,4-tetrazole, was designed and investigated at the DFT-B3LYP/6-31G(d) level. Its properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure, were predicted. This compound is most likely to crystallize in the P21 space group, and the corresponding cell parameters are Z = 2, a = 5.46 Å, b = 9.72 Å, c = 14.05 Å, α = 90°, β = 90°, γ = 90°. In addition, the detonation velocity and pressure were also estimated by using the empirical Kamlet-Jacobs equations, and were predicted to be 8.28 km/s and 31.61 GPa respectively. The oxygen balance of this compound is +13.79%, which indicates that it could serve as an oxidizer. Bond dissociation energy calculations show that the C(13)-N(21)O2 and C(14)-N(30)O2 bonds are the locations of thermal decomposition and that this compounds meets the thermal stability requirements as an exploitable explosive. Keywords: polynitro, electronic structure, thermodynamic properties, crystal structure, detonation performance, stability.
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 3; 325-338
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Reinforcement of the TNT System by a Newly-designed GAP-based Polyurethane-Urea: a Molecular Simulation Investigation
    Autorzy:
    Qian, W.
    Shu, Y.
    Ma, Q.
    Li, H.
    Wang, S.
    Chen, X.
    Powiązania:
    https://bibliotekanauki.pl/articles/358512.pdf
    Data publikacji:
    2016
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    TNT
    GAP
    polyurethane-urea
    inter-molecular interaction
    mechanical properties
    Opis:
    A glycidyl azide (GAP)-based polyurethane-urea (PUU) modifier used in the 1,3,5-trinitrotoluene (TNT)-based composite explosive was investigated by molecular simulation. Inter-molecular interactions were investigated using quantum chemistry calculation on the dimer of TNT and GAP-PUU, and attractive forces were found between the two molecules. The cohesive energy densities and the solubility parameters were obtained through molecular dynamics simulations combined with thermodynamic calculations on the TNT and GAP-PUU amorphous cell models, and the miscibility of the modifier in molten TNT was predicted to be good. The interaction energies and the mechanical properties were then obtained by molecular simulations and mechanical calculations on the solid-phase models of the GAP-PUU with TNT along three crystalline directions, and an improvement in the mechanical properties was predicted.
    Źródło:
    Central European Journal of Energetic Materials; 2016, 13, 2; 411-426
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Phase Diagrams of the MeNQ/HN and HN/NQ Binary Systems
    Autorzy:
    Tian, M.-M.
    Li, H.-R.
    Chen, L.
    Ju, X.
    Shu, Y.-J.
    Powiązania:
    https://bibliotekanauki.pl/articles/358436.pdf
    Data publikacji:
    2015
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    phase diagram
    binary system
    eutectic
    DSC
    XRD
    Opis:
    An equation for a binary phase diagram with two eutectic points was deduced from the Van’t Hoff equation. The melting points of hydrazinium nitrate/ nitroguanidine (HN/NQ) samples with different ratios, ranging from 0 to 1 mole fraction, were explored by differential scanning calorimetry (DSC). The results revealed the presence of two eutectic points in the phase diagram of the HN/NQ binary system. The dependence of temperature on the composition (T-X phase diagram) of HN/NQ was depicted based on the equation described by the DSC data. The phase diagram of MeNQ/HN, with only one eutectic point was constructed by substituting experimental data of the compositions and their corresponding temperatures into the Van’t Hoff equation. The phase diagram with two or more eutectic points indicated the formation of new stable compounds with appropriate ratios of the two components; no new substance appeared in the system with only one eutectic point. Thus, the HN/NQ binary system showed the presence of a new substance, which is probably the HN/NQ co-crystal. No new substance was detected in the MeNQ/HN binary system. The results of the X-ray diffraction patterns agree with the findings from the phase diagrams.
    Źródło:
    Central European Journal of Energetic Materials; 2015, 12, 2; 271-286
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-5 z 5

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