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Reakcje o narastającej szybkości

Głowiński J., Hałat A., Hoffmann J., Popławski D., Klakočar-Ciepacz M.

Przemysł Chemiczny

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2017

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T. 96, nr 1

213--216

PL

Szybkość tworzenia produktu w reakcji wyróżniającej się ciągłym wzrostem lub wzrostem asymptotycznie osiągającym maksimum szybkości opisano równaniem potęgowym r = Aαa(1 - α)b(1 - β)c, w którym zmiennymi niezależnymi są stopnie przereagowania substratów α i β.

EN

In the reaction where the rate of reaction constantly increases or asymptotically attains a max. value, the rate of product formation was described as a power-law equation. The conversions of substrates were used as the independent variables.

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An Improved Simple Method for the Calculation of the Detonation Performance of CHNOFCl, Aluminized and Ammonium Nitrate Explosives

Keshavarz M. H., Kamalvand M., Jafari M., Zamani A.

Central European Journal of Energetic Materials

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2016

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Vol. 13, no. 2

381--396

EN

An improved simple method is presented for calculation of the detonation velocity of CHNO and CHNOFCl explosives, as well as non-ideal explosives containing aluminum (Al) and ammonium nitrate (AN) additives. In contrast to the available complex computer codes, where the estimated detonation velocities of non-ideal explosives for equilibrium and steady state calculations show significant differences from the measured data, this simple method gives more reliable results. Suitable decomposition paths are suggested in which the partial interaction of Al with the gaseous products and the decomposition of AN are assumed for composite explosives containing Al/AN additives. The predicted detonation velocities using the new method are good compared to those from one of the well-known empirical methods and from computer codes using full and partial equilibrium of Al/AN.

3

A Simple and Reliable Method for Predicting the Detonation Velocity of CHNOFCl and Aluminized Explosives

Keshavarz M. H., Zamani A.

Central European Journal of Energetic Materials

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2015

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Vol. 12, no. 1

13--33

EN

A reliable method is introduced for predicting the detonation velocity of CHNOFClAl explosives through suitable decomposition paths. The predicted decomposition products are used to estimate the heat of detonation (decomposition) and the detonation velocity. For non-ideal aluminized explosives, the Chapman-Jouguet detonation velocities are significantly different from those expected from existing thermodynamic computer codes for equilibrium and steady state calculations. The predicted detonation velocities give more reliable results for CHNO explosives than one of the best available empirical methods over a wide range of loading densities. The new model provides better agreement with respect to experimental values for aluminized explosives than the computed results from the BKWS equation of state using full and partial equilibrium of aluminium.

4

Computer Simulation of Thermal Decomposition Mechanism for Compounds with Nitroguanidine Fragment

Bakhmatova E. A., Korolev V. L., Pivina T. S., Porollo A. A.

Central European Journal of Energetic Materials

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2006

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Vol. 3, nr 4

3-12

EN

The application efficiency of energetic compounds depends on the set of their characteristics. The most important of them is a thermal stability, which is connected with the thermal decomposition mechanism of compounds. Nitroguanidine and its analogs have been of interest as an example of energetic compounds. However, currently there is no general view for the thermolysis of nitroguanidine analogs. Having labile hydrogen atoms, theoretically, nitroguanidine and its analogs may exist in different tautomeric forms. Meanwhile, there are no experimental evidences if this or other tautomeric form domination during a decomposition process. In order to fill this gap, the simulation of mechanism of all nitroguanidine tautomers and 3-nitramine-1,2,4-triazole thermal decomposition was carried out. Subsequent evaluation of different tautomeric forms in terms of thermodynamic stability and activation energy for initial steps of their decomposition reactions has been conducted using DFT approach (B3LYP/6-31G*). Thermochemical preferences of some decomposition pathways have been determined.