title: Ab initio H2O in realistic hydrophilic confinement.
abstract: A protocol for the ab initio construction of a realistic cylindrical pore in amorphous silica, serving as a geometric nanoscale confinement for liquids and solutions, is presented. Upon filling the pore with liquid water at different densities, the structure and dynamics of the liquid inside the confinement can be characterized. At high density, the pore introduces long-range oscillations into the water density profile, which makes the water structure unlike that of the bulk across the entire pore. The tetrahedral structure of water is also affected up to the second solvation shell of the pore wall. Furthermore, the effects of the confinement on hydrogen bonding and diffusion, resulting in a weakening and distortion of the water structure at the pore walls and a slowdown in diffusion, are characterized.
authors.affiliation: Department of Chemistry, Martin-Luther Universität, Halle-Wittenberg von-Danckelmann-Platz 4, 06120 Halle/Saale (Germany), Fax: (+49) 0345-5527157.
authors.forename: Christoph
authors.initials: C
authors.lastname: Allolio
authors.forename: Felix
authors.initials: F
authors.lastname: Klameth
authors.forename: Michael
authors.initials: M
authors.lastname: Vogel
authors.forename: Daniel
authors.initials: D
authors.lastname: Sebastiani
keywords: density functional calculations; mesoporous materials; molecular dynamics; phase transitions; water chemistry