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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

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2007

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Vol. 4, nr 4

77-85

EN

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.

2

Differentiation of C-Nitrocompounds as the Basis for Thermolysis Mechanisms Formalization

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

Central European Journal of Energetic Materials

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2007

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Vol. 4, nr 4

67-76

EN

Classification of thermolysis mechanisms for C-nitrocompounds has been performed based on empirical data for different classes of chemical compounds. Focus was placed on the functional environment surrounding the nitrogroup of interest. Finding specific structural characteristics allowed us to formalize the possible mechanisms of its degradation. The results of subsequent computer generation for decomposition mechanisms of several aliphatic C-nitrocompounds demonstrated a good prediction capability of our methodology for modeling processes of thermolysis in organic compounds.

3

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

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2006

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Vol. 3, nr 4

13-21

EN

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.

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.