Water in confinement of epoxy layer and hydroxylated (001) gamma- alumina: An atomistic simulation view

M Soleymanibrojeni and HW Shi and FC Liu and EH Han, JOURNAL OF MOLECULAR LIQUIDS, 307, 112976 (2020).

DOI: 10.1016/j.molliq.2020.112976

In this work, we used atomistic level simulations to study water molecules confined between an epoxy layer and alumina substrate. Water is responsible for many complex reactions at the interface of substrate, which makes understanding characteristic properties of water at this particular confinement essential. Three different confinement sizes were selected. The substrate is hydroxylated gamma alumina and the organic coating layer is constructed with epoxy molecules. Different properties such as density, mobility and displacement, intermolecular structures, power spectra, and hydrogen bond energy of water molecules were obtained. The results are studied in connection with the size of confinement. It is shown that the properties of water in this type of confinement are different from the bulk water and as the size of confinement decreases, some of the unique behaviors of water molecules are revealed. (C) 2020 Elsevier B.V. All rights reserved.

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