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The monoatomic solvent model in molecular dynamics study of reverse micelles

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Abstract

The study is devoted to finding the parameters of the simplified monoatomic model of the hexane molecule for correct use in computer simulation of reverse micelles in the isobaric-isothermal (NPT) ensemble. The parameters allowing all the important properties of both pure hexane and reverse micelles in hexane to be reproduced have been determined. Application of the monatomic, rather than the fully atomic model of the hexane molecule can reduce the total number of atoms in the system by a factor of about 5, with the structure of the reverse micelles themselves being obtainable at the detailed fully atomic level.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Akademika Semenova 1, Chernogolovka, Moscow oblast, 142432, Russia

    A. V. Nevidimov & V. F. Razumov

Authors
  1. A. V. Nevidimov
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  2. V. F. Razumov
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Correspondence to A. V. Nevidimov.

Additional information

Original Russian Text © A.V. Nevidimov, V.F. Razumov, 2014, published in Khimiya Vysokikh Energii, 2014, Vol. 48, No. 3, pp. 241–244.

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Nevidimov, A.V., Razumov, V.F. The monoatomic solvent model in molecular dynamics study of reverse micelles. High Energy Chem 48, 202–205 (2014). https://doi.org/10.1134/S0018143914030084

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  • DOI: https://doi.org/10.1134/S0018143914030084

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