Modeling of interaction between a water molecule and crystal surfaces

A. V. Raik ; V. A. Klemeshev

Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 1 (2014), pp. 138-146

Résumé

An interaction model between a water molecule and magnesium oxide crystal surface is considered. The potential energy of the system is calculated with help the molecular mechanics method, that takes into account the atom-atom interaction using model semi-empirical potentials. Fragment of the crystal surface is represented by the cluster model, that consists of a finite number of atoms belonging to the surface and the nearest atomic planes. Different cluster models containing from 9 to 24 atoms of magnesium oxide were considered. It is shown that the distance between the water molecule and the surface in equilibrium point is 3 Å. It is found that the interaction is electrostatic in its nature. Stretching frequencies of the water molecule adsorbed at the surface are calculated. The results obtained are compared with the quantum-mechanical calculations. Bibliogr. 15. Il. 3. Table 1.

Détail

Keywords: molecular mechanics, intermolecular interaction potentials, metal oxides.
Mots-clés : adsorption

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