Topology of intermolecular nanostructures of adsorbed and liquid ethanol |
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Authors: | A M Tolmachev G O Khondar’ K M Anuchin A V Kucherov T V Bogdan |
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Institution: | 1.Department of Chemistry,Moscow State University,Moscow,Russia;2.Frumkin Institute of Physical Chemistry and Electrochemistry,Russian Academy of Sciences,Moscow,Russia |
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Abstract: | Based on the combination of molecular-dynamic calculations with the graph theory, a method for identifying and remembering
all molecular nanostructures observed in each snapshot of a molecular-dynamic trajectory; averaging data for any number of
such snapshots, i.e., estimating averaged concentrations of associates (dimers, trimers, etc.); and determining the concentrations
and structural characteristics (bond lengths, angles, etc.) of corresponding structures (e.g., chains, branched chains, cycles,
etc.) in each group of the associates is developed for the first time. The method is implemented as a software package, which
is applied for the topological analysis of adsorbed and liquid ethanol and molecular nanostructures of different substances
occurring in adsorbed or liquid states. |
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Keywords: | |
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