Ab Initio H2O in Realistic Hydrophilic Confinement |
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Authors: | Dr Christoph Allolio Felix Klameth Prof Michael Vogel Prof Daniel Sebastiani |
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Institution: | 1. Department of Chemistry, Martin‐Luther Universit?t, Halle‐Wittenberg von‐Danckelmann‐Platz 4, 06120 Halle/Saale (Germany), Fax: (+49)?0345‐5527157;2. Institut für Festk?rperphysik, Technische Universit?t Darmstadt, Hochschulstr. 6‐8, 64289 Darmstadt (Germany) |
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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. |
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Keywords: | density functional calculations mesoporous materials molecular dynamics phase transitions water chemistry |
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