Structure of Water Clusters with Captured Methane Molecules

Russian Journal of Physical Chemistry B, 2014, Vol. 8, No. 6, pp. 793–800. © Pleiades Publishing, Ltd., 2014.

Original Russian Text © A.E. Galashev, 2014, published in Khimicheskaya Fizika, 2014, Vol. 33, No. 11, pp. 32–40.

A. E. Galashev

Abstract—The adsorption of methane molecules by water clusters is studied by the molecular dynamics method. The structural changes that occur during the adsorption of methane are analyzed using the statistical geometry method, based on the construction of hybrid and simplified polyhedra. An enhancement in the ordering of the structure of the water cluster upon addition of methane molecules is revealed. This ordering manifests itself through an increase in the fractions of hydrogen hexagonal rings and linear pairs of hydrogen bonds.

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