Computer Simulation of the Structure of Water Clusters
Containing Absorbed Ethane Molecules

A. N. Novruzov, O. R. Rakhmanova, and A. E. Galashev

Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences,
ul. S. Kovalevskoi 20a, Yekaterinburg, 620212 Russia

Received March 23, 2007

Abstract—The structure of water clusters that have absorbed ethane molecules is studied by the molecular
dynamics method. Structural analysis is performed by the construction of Voronoi polyheda for oxygen atoms
and hybrid polyheda whose centers coincide with the centers of oxygen atoms and the faces are formed accord-
ing to the positions of hydrogen atoms. The (H₂O)₂₀ cluster can retain no more than four ethane molecules
remaining at the same time stable. When a water cluster adds more than four ethane molecules, the volumes of
Voronoi polyheda acquire values close to the volume per molecule in the bulk liquid water. As the number of
ethane molecules in a water cluster increases, the number of hydrogen atoms adjacent to oxygen, as well as the
average number of units in cyclic formations composed of hydrogen atoms, also increases. In this case, the
number of H–O–H angles formed by the nearest geometric neighbors close to 89° becomes dominant. The coef-
ficient of nonsphericity reflecting the local arrangement of hydrogen atoms around the oxygen atoms decreases
as the C₂H₆ molecules are added to water cluster and approaches to the value of this coefficient for the rhombic
dodecahedron in the case of adsorption of six ethane molecules.

DOI: 10.1134/S1061933X08010109

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