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Original Articles

First-principles studies on the thermal decomposition behavior of FOX-7

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Pages 301-309 | Received 18 Jan 2010, Accepted 12 Apr 2010, Published online: 02 Jun 2010
 

Abstract

The thermal decomposition behavior for the molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7) at high temperature has been simulated using constant-temperature molecular dynamics and density functional theory up to 50 ps. We found that most of the energy is released within the first 15 ps of the reaction. The main products are N2 and H2O molecules, and their populations generally increase with time. Some charged groups (like NO2 + and OH) observed in the initial stage of decomposition may promote further reaction. High-pressure effect on the thermal decomposition behavior has also been examined by simulating FOX-7 crystals of different densities.

Acknowledgements

This work was supported by the State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology under Grant No. KFJJ08-5.

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