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SIMULATION OF HYDRATION SHELLS OF GAS NANOBUBBLES DISSOLVED IN WATER

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Abstract

Structural models of stable shells of bound water are built. The models are morphologically similar to the icosahedron and to polyhedral cages within the clathrate water lattice (dodecahedron, Allen′s polyhedra). The bound water shells are built of the primary structural elements (twist-boat derivatives): the 30/11 helix (edges) and K-modules (vertices) of the polyhedral shells. The geometric characteristics of the shells are reported; the volumes of their cages and the structural parameter of the interphase region of bound water are estimated. The work discusses the possibility of applying the structural models of bound water when describing the structure of the interphase region and microheterogeneous properties of water systems when atmospheric gases are dissolved in water. An empirical formula for the surface tension is proposed. The formula contains a structural parameter of the interphase region as well as parameters of the water molecule and those of hydrogen bonding. The model of the surface layer of water is used to suggest a possible molecular mechanism responsible for the formation of “intermediate rotator phases”.

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Notes

  1. * Allen's polyhedra are polyhedra with 12 pentagonal faces and 0, 2, 3 or 4 hexagonal faces, respectively: dodecahedron 512 and polyhedra 51262, 51263, 51264. Polyhedron 51268 is also included.

  2. * The hydrogen bond parameter RO…O for the frameworks of water clathrates is ~ 0.28 nm.

  3. * The kagome lattice is a tiling (mosaic) composed of regular equilateral triangles and regular hexagons.

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The reported study was partially funded by RFBR, project number 19-03-00696.

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  1. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, Russia

    D. L. Tytik

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Translated from Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 2, pp. 219-234 https://doi.org/10.26902/JSC_id68317 .

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Tytik, D.L. SIMULATION OF HYDRATION SHELLS OF GAS NANOBUBBLES DISSOLVED IN WATER. J Struct Chem 62, 206–220 (2021). https://doi.org/10.1134/S0022476621020049

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