Autor: Chen, P. H. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

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

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Skocz do pozycji: 2.

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

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