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A combined ReaxFF simulation and TG-MS study on the thermal decomposition mechanism of 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate] carbohydrazide salt (CBNT)

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Abstract

Thermogravimetry coupled with mass spectrometry (TG-MS) and ReaxFF molecular dynamics (MD) simulations are firstly applied to study the thermal decomposition mechanism of 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate] carbohydrazide salt (CBNT). ReaxFF MD simulations are applied to investigate the primary chemical reactions, decomposition products and decomposition rate, respectively. Experimentally, TG-MS techniques are adopted to identify the final gaseous products decomposed by CBNT. Both TG-MS measured results and ReaxFF MD simulated results show that the final stable gaseous products are mainly NH3, H2O, N2 and CO2. The main intermediates and chemical reactions during the decomposition process are obtained by ReaxFF MD simulations as well. According to the simulation and experimental results, the most probable thermal decomposition path of CBNT is obtained. The initial decomposition step of CBNT is the dissociation of N−NO2 and N−NH3 bonds to generate NO2 and NH3, followed by the cleavage of the C−N bonds, and resulting in the formulation of the ring structure. After the main reactions of carbazide cations and bistriazole anions, high-frequency reactions primarily occur between the unstable intermediate products and finally produces small stable molecules such as NH3, H2O, N2 and CO2.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Huanmin Liu, Chongchong she & Kun Chen

  2. Hebei Taihang Machinery Industries Co. Ltd, Shijiazhuang, 052165, China

    Chunjin Yang

  3. Gansu Yin Guang Chemical, Industry Group Co. Ltd, Baiyin, 730900, China

    Zhengrong Jin & Xiaoyan Tan

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  1. Huanmin Liu
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Correspondence to Kun Chen.

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Liu, H., she, C., Yang, C. et al. A combined ReaxFF simulation and TG-MS study on the thermal decomposition mechanism of 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate] carbohydrazide salt (CBNT). J Therm Anal Calorim 148, 10885–10896 (2023). https://doi.org/10.1007/s10973-023-12432-6

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  • DOI: https://doi.org/10.1007/s10973-023-12432-6

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