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Structural properties of dilute aqueous solutions of dimethylformamide and acetone based on computer simulation

  • Physical Chemistry
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Russian Chemical Bulletin Aims and scope

Abstract

The Monte Carlo simulation of molecular configurations for aqueous solutions ofN,N-dimethylformamide and acetone was carried out. The atom-atom radial distribution functions were determined. The topological properties of the H-bond system were investigated. The concentrations of closed H-bond cycles and the radial distribution functions of their geometric centers were found. It was shown that the local arrangement of molecules and supermolecular assemblies typical of the H-bond network in neat water is retained in the solutions studied.

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Authors and Affiliations

  1. Ivanovo State Academy of Chemical Technology, 7 ul. Engel'sa, 153460, Ivanova, Russian Federation

    Yu. G. Bushuev

  2. Institute of Chemistry of Non-Aqueous Solutions, Russian Academy of Sciences, 1 ul. Akademicheskaya, 153045, Ivanovo, Russian Federation

    V. P. Korolev

Authors
  1. Yu. G. Bushuev
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  2. V. P. Korolev
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 592–599, April, 1998.

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Bushuev, Y.G., Korolev, V.P. Structural properties of dilute aqueous solutions of dimethylformamide and acetone based on computer simulation. Russ Chem Bull 47, 569–577 (1998). https://doi.org/10.1007/BF02495955

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  • DOI: https://doi.org/10.1007/BF02495955

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