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Structure of hydrogen-bonded associates in supercritical water under low and high pressures

  • Structure of Substance and Quantum Chemistry
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Abstract

The character and structural features of hydrogen-bonded associates in sub- and supercritical water are studied by analyzing distributions of the dipole moments of water molecules at P = 40, 80, and 100 MPa and T = 373–773 K, calculated using Car-Parrinello molecular dynamics. The main types of hydrogen-bonded structures and their changes upon isobaric heating are determined. It is shown that clusters with tetrahedral configurations exist in supercritical water only under high pressure.

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Authors and Affiliations

  1. G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia

    M. L. Antipova, D. L. Gurina & V. E. Petrenko

Authors
  1. M. L. Antipova
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  2. D. L. Gurina
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  3. V. E. Petrenko
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Correspondence to V. E. Petrenko.

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Original Russian Text © M.L. Antipova, D.L. Gurina, V.E. Petrenko, 2013, published in Zhurnal Fizicheskoi Khimii, 2013, Vol. 87, No. 3, pp. 469–474.

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Antipova, M.L., Gurina, D.L. & Petrenko, V.E. Structure of hydrogen-bonded associates in supercritical water under low and high pressures. Russ. J. Phys. Chem. 87, 449–453 (2013). https://doi.org/10.1134/S0036024413030035

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  • DOI: https://doi.org/10.1134/S0036024413030035

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