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The hydrogen bonding structure of water in the vicinity of apolar interfaces: a computer simulation study

The structure and energetics of water–water hydrogen bonding has been analysed in detail in the vicinity of the water/vapour, water/CCl4 and water/1,2-dichloroethane interfaces on the basis of Monte Carlo computer simulations. The dependence of various characteristics of the water–water hydrogen bonding, such as the interaction energy of the hydrogen bonded water pairs, the geometry (i.e. distance and angle) of the hydrogen bonds, the spatial arrangement of the neighbouring molecules around each other, and the population of the hydrogen bonded and coordinating neighbours on the distance from the interface has been investigated. It has been found that the water–water hydrogen bonds are, on average, slightly more bent and longer in the interfacial region than in the bulk phase. The latter difference is due to the decrease of the population of the closest approaching water pairs, which correspond also to the largest Lennard-Jones repulsion, and hence the above changes of the hydrogen bond geometry are accompanied by a noticeable lowering of the average interaction energy of the hydrogen bonded water pairs at the vicinity of the interface. The number of the hydrogen bonded neighbours as well as of those belonging to the first coordination shell decreases, while the probability of two neighbours forming large angles around the central molecule becomes smaller upon getting closer to the interface. The overall structure of water is found to be more tetrahedral at the vicinity of the interface than in the bulk liquid phase.