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Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants

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Abstract

With the purpose of searching novel, green and energetic oxidants, polynitro-acetone, polynitro-dimethyl ether, and polynitro-dimethylamine are designed as potential powerful oxidants and energetic materials in this work. Their optimized molecular geometries and electronic structures are calculated using density functional theory at m062x/6-311G++(d,p) level. Based on these results, heat of formation (HOF), detonation energy (Q), detonation velocity (D), and detonation pressure (P) are further evaluated. It is found that the oxygen-rich and chlorine-free compounds with 5 to 6 NO2 groups in molecule can be used as the potential energetic oxidants with high oxygen balance, while those with 3 to 4 NO2 groups are suitable for high-density energetic materials. Furthermore, stability correlations of all the compounds are established according to calculated bond order, natural bond orbital (NBO), bond dissociation enthalpies (BDE), and energy gaps (ΔELUMO–HOMO). Finally, burning rate is also calculated to show their potential application as oxidants in propellants.

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All data generated or analyzed during this study are included in this published article and its supplementary information files.

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Funding

The research was supported by National Natural Science Foundation of China (No: 11972195) for Peng-cheng Wang.

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Authors and Affiliations

  1. College of Sciences, Nanjing Agricultural University, Nanjing, 210095, People’s Republic of China

    Jie Zhu & Peng-wei Zhu

  2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China

    Qi-xuan Du & Peng-cheng Wang

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  1. Jie Zhu
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  2. Peng-wei Zhu
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  3. Qi-xuan Du
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  4. Peng-cheng Wang
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Contributions

J. Zhu and P-C. Wang designed the compounds in this work. J. Zhu and Q.-X. Du did the calculation and analysis in the original manuscript. J. Zhu and P.-W. Zhu did the calculation and analysis in the revised manuscript. J. Zhu and P.-C. Wang wrote the manuscript with the inputs from everyone. P.-C. Wang supervised the project.

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Correspondence to Jie Zhu or Peng-cheng Wang.

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Zhu, J., Zhu, Pw., Du, Qx. et al. Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants. J Mol Model 26, 347 (2020). https://doi.org/10.1007/s00894-020-04613-z

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