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Validation of improved simple method for prediction of activation energy of the thermal decomposition of energetic compounds

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Abstract

This study presents a new simple model for predicting activation energy of the thermolysis of various classes of energetic compounds. The new model can help to elucidate the cause of thermal stability and, therefore, shelf life of some energetic compounds. The methodology assumes that activation energy of an energetic compound with general formula C a H b N c O d can be expressed as a function of optimized elemental composition as well as the contribution of specific molecular structural parameters. The new correlation has the root mean square and the average deviations of 9.8 and 7.4 kJ mol−1, respectively, for 86 energetic compounds with different molecular structures. The proposed new method is also tested for 20 energetic compounds, which have complex molecular structures, e.g. 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane, 2,4,6-tris(2,4,6-Trinitrophenyl)-1,3,5-triazine and 1-(2,4,6-Trinitrophenyl)-5,7-dinitrobenzotriazole.

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Acknowledgements

We would like to thank the research committee of Iran University of Science and Technology for supporting this work.

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Authors and Affiliations

  1. Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, P.O. Box 83145/115, Tehran, Islamic Republic of Iran

    Mohammad Hossein Keshavarz & Narges Zohari

  2. Department of Chemistry, Iran University of Science and Technology, Tehran, Islamic Republic of Iran

    Narges Zohari & Seyed Abolfazl Seyedsadjadi

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  1. Mohammad Hossein Keshavarz
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  2. Narges Zohari
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  3. Seyed Abolfazl Seyedsadjadi
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Correspondence to Mohammad Hossein Keshavarz.

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Keshavarz, M.H., Zohari, N. & Seyedsadjadi, S.A. Validation of improved simple method for prediction of activation energy of the thermal decomposition of energetic compounds. J Therm Anal Calorim 114, 497–510 (2013). https://doi.org/10.1007/s10973-013-3022-6

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  • DOI: https://doi.org/10.1007/s10973-013-3022-6

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