Structural properties of dilute aqueous solutions of dimethylformamide and acetone based on computer simulation |
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Authors: | Yu G Bushuev V P Korolev |
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Institution: | (1) Ivanovo State Academy of Chemical Technology, 7 ul. Engel'sa, 153460 Ivanova, Russian Federation;(2) Institute of Chemistry of Non-Aqueous Solutions, Russian Academy of Sciences, 1 ul. Akademicheskaya, 153045 Ivanovo, Russian Federation |
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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.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 592–599, April, 1998. |
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Keywords: | structure of water aqueous solutions hydration computer simulation of liquids network of H-bonds |
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