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2 Central European Journal of Energetic Materials

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Simulation of trans-1,4,5,8-Tetranitrodecahydropyrazino [ 2,3-b]pyrazine Decomposition Mechanism

Korolev V. L., Pivina T. S., Petukhova T. V., Ivshin V. P.

Central European Journal of Energetic Materials

2007

Vol. 4, nr 4

77-85

On the basis of the earlier methodology developed for generation of thermal decomposition mechanisms for organic compounds, computer simulation of trans-1,4,5,8-tetranitrodecahydro-pyrazino[2,3-b]pyrazine (TNAD) degradation is performed. The probable pathways of this decomposition are examined. The activation energies of reactions at the initial step of TNAD degradation are calculated using the B3LYP/6-31G* level of the density functional theory. The results are compared with the experimental data. The preferable pathway of TNAD thermal decomposition is revealed.

Polyfunctional N-nitramines Structure Differentiation as a Basis for Simulation of Their Decomposition Mechanism

Petukhova T. V., Ivshin V. P., Korolev V. L., Pivina T. S.

Central European Journal of Energetic Materials

2006

Vol. 3, nr 4

13-21

The structural classification of different chemical classes of N-nitramines has been developed and the differentiation of their types throughout the functional surroundings has been proposed. Basing on it and using up-to-date experimental data on their thermal decomposition mechanisms the set of generators for chemical reactions that are typical during nitramines decomposition process has been elaborated. The original schemes for different types of N-nitramines thermolysis reactions have been designed and the initial stage activation energy of it has been calculated by using the B3LYP/6-31G* level of density functional theory. As the result the most favorable pathways of compounds decomposition have been displayed. The suggested methodology for thermochemical processes simulation can be used for a set of practical problems solution, including the investigations of the mechanisms of decomposition, ignition, combustion, and detonation of energetic materials as well as for "structure-properties relationships" study and for the search of prospect high-energy substances structure.