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2 Central European Journal of Energetic Materials

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Investigation on NO2 Catalysis Mechanism in Dimethylnitramine Decomposition Using DFT Method

Xinfeng W., Yuanjie Shu, Chaoyang Z.

Central European Journal of Energetic Materials

2005

Vol. 2, nr 1

47-54

Dimethylnitramine (DMN) is usually investigated as a model compound for nitramine explosives. In the present study, the reaction of DMN with NO2 molecule and two possible initial channels of unimolecular decomposition of DMN in gas-phase (N-N bond scission and direct HONO elimination) were studied. Critical points on the potential energy surfaces (PES) of all reactions were optimized using the B3LYP density functional method (DFT). The barrier for the N-N bond homolysis is lower about 17 kJ mol-1 than that for the direct HONO elimination. The PES of DMN reaction with NO2 shows that the energy barrier for HONO elimination was descended about 79.3 kJ mol-1 by the catalysis of NO2. As a result, that N-N bond homolysis is the dominative initial channel in the unimolecular decomposition of DMN is supported in theory and NO2 catalysis mechanism in DMN decomposition is presented.

DFT Study on Non-reversible Expansion of TATB Crystal

Chaoyang Z., Yuanjie Shu, Xiaodong Z., Haishan D.

Central European Journal of Energetic Materials

2004

Vol. 1, nr 1

43-49

By using DFT method, changing the six parameters of TATB cell and calculating the total energy corresponding to different volume ratio, this paper concludes that TATB crystal can only extend irreversibly along the c-axis when heated because the point of experiment is unstable thermodynamically and the ratio of non-reversible expansion must be about 2.6-3.7 per cent theoretically.