Water in the nanoscale, either confined to nano sized dimensions (films, tubes, clusters) or within nanometer distances from a surface or macromolecule, can display atomic-scale structure and properties very different from the ones in the bulk. Understanding such behaviour is more important than it seems at first, since the water separating macromolecules or organelles in cells spans that kind of scales, as does the water layers between an enzyme and a drug molecule before docking, for instance; it is also relevant to geochemical, chemical, technological and nano science processes. Hydration has been studied in many different contexts, but the description of the behaviour of water itself is still to be understood (even the bulk behaviour is far from clear), and it is becoming more apparent now that water plays much more of an active role in many of such processes than was always believed. The project will involve a combination of large-scale (and long time scales) molecular dynamics from first-principles (density-functional theory, including Wan der Waals interactions), and recent force fields, to explore the behaviour of water in nano-confinement situations, with an emphasis to separate effects intrinsic to nano-confined water (what water itself wants to do in such dimensions) from effects induced by the interaction of water with whatever is confining it.
F. Corsetti et al. Sci. Rep. (in press, 2015); http://arXiv.org:1502.03750
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