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Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B

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Abstract

RDX as a component in composition B (TNT + RDX) was first studied by us on its mechanism and kinetics of decomposition reactions in this paper. We have pointed out three possible pathways and found a new low-energy process of its decomposition. The N—N bond cleavage in composition B has higher dissociation energies than the monomer, but it is also the initial step. The optimized structures and the frequencies of all the stationary points were calculated at the B3LYP/6-31G(d) level. The minimum-energy paths were obtained by using the intrinsic reaction coordinate (IRC) theory, and the reaction potential energy curve was corrected with zero-point energy. Finally, the rate constants were calculated in a wide temperature region from 200 to 2500 K using TST, TST/Eckart theories. The obtained results also indicate that the tunneling effects are remarkable at low temperature (200 K <T < 500 K).

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Acknowledgments

We gratefully acknowledge the National Natural Science Foundation of China, the Program for New Century Excellent Talents in University (No. NCET-09-0051), and the project of State Key Laboratory of Science and Technology (No. YBKT10-03 and No. QNKT11-06).

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Authors and Affiliations

  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    Jian-Guo Zhang, Kun Wang, Xiao-Qing Niu, Tong-Lai Zhang & Zun-Ning Zhou

  2. School of Science, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    Shao-Wen Zhang

  3. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, People’s Republic of China

    Xiao-Jun Feng

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  1. Jian-Guo Zhang
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  2. Kun Wang
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  3. Xiao-Qing Niu
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  4. Shao-Wen Zhang
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  7. Zun-Ning Zhou
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Correspondence to Jian-Guo Zhang.

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Zhang, JG., Wang, K., Niu, XQ. et al. Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B. J Mol Model 18, 3915–3926 (2012). https://doi.org/10.1007/s00894-012-1396-1

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  • DOI: https://doi.org/10.1007/s00894-012-1396-1

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