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Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures

  • Structure of Matter and Quantum Chemistry
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Abstract

Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure–compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05–40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot temperature–pressure curves, calculated shock-wave pressure–compression ratios for a single C6H6O12N12 crystal are obtained for a wide pressure range of P = 1–40 GPa. It is established that the percussive adiabat obtained for a single C6H6O12N12 crystal is in a good agreement with the experimental data. All calculations are performed using a LAMMPS molecular dynamics simulation software package that provides a ReaxFF-lg reactive force field to support the approach.

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References

  1. Dr. A. van Duin, Department of Mech. Nucl. Eng. http://www.engr.psu.edu/adri/Home.aspx.

  2. M. Zhenga, X. Li, and L. Guoa, J. Mol. Graph. Model., No. 41, 1 (2013).

    Article  Google Scholar 

  3. L. Liu, Y. Liu, S. V. Zybin, H. Sun, and W. A. Goddard, J. Phys. Chem. A 115, 11016 (2011).

    Article  CAS  Google Scholar 

  4. S. V. Sysolyatin, A. A. Lobanova, Yu. T. Chernikova, and G. V. Sakovich, Russ. Chem. Rev. 74, 757 (2005).

    Article  CAS  Google Scholar 

  5. A. A. Selezenev, A. Y. Aleynikov, N. S. Gantchuk, and P. V. Yermakov, Comput. Mater. Sci., No. 28, 107 (2003).

    Article  CAS  Google Scholar 

  6. J. C. Gump and S. M. Peiris, in Proceedings of the 13th International Detonation Symposium, Norfolk, 2007, Vol. VA, p. 1045.

    Google Scholar 

  7. R. R. Wixom and D. L. Damm, in Proceedings of the International Conference on Shock Waves in Condensed Matter, Kiev, Ukraine, 2012, p. 480423.

    Google Scholar 

  8. A. L. Brundage et al., AIP Conf. Proc. 315, 1195 (2009).

    Google Scholar 

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Authors and Affiliations

  1. National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow, 115409, Russia

    S. A. Kozlova, S. A. Gubin, I. V. Maklashova & A. A. Selezenev

  2. The Russian Federal Nuclear Center All-Russian Research Institute of Experimental Physics (VNIIEF), Sarov, 607188, Russia

    A. A. Selezenev

Authors
  1. S. A. Kozlova
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  2. S. A. Gubin
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  3. I. V. Maklashova
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  4. A. A. Selezenev
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Corresponding author

Correspondence to S. A. Kozlova.

Additional information

Original Russian Text © S.A. Kozlova, S.A. Gubin, I.V. Maklashova, A.A. Selezenev, 2017, published in Zhurnal Fizicheskoi Khimii, 2017, Vol. 91, No. 11, pp. 1879–1882.

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Kozlova, S.A., Gubin, S.A., Maklashova, I.V. et al. Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures. Russ. J. Phys. Chem. 91, 2157–2160 (2017). https://doi.org/10.1134/S0036024417110115

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  • DOI: https://doi.org/10.1134/S0036024417110115

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