Thumbnail image of graphical abstract

The physical and chemical properties of SiO2/water interfaces govern the behaviour of materials for applications in biomedicine, pharmacology, nanoelectronics and in many other fields. Butenuth et al. (pp. 292–305) show that interactions between liquid water and the surface of hydroxylated SiO2 can be efficiently mapped by classical Coulomb and Lennard-Jones potential terms, provided that the potential parameters, especially point charges, are computed accurately by quantum-mechanical methods. The cover images show the distribution of partial charges near a deprotonated hydroxyl group (bottom left), as well as the interaction energy map of water over an amorphous-SiO2 surface (top right). They are rendered in colour codes that indicate increasingly negative charge (from green to dark blue) near the deprotonated site, and a transition between attractive (red) and repulsive (green) interactions during the approach of a single water molecule towards a terminal silanol group.