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Ab Initio H 2 O in Realistic Hydrophilic Confinement
Author(s) -
Allolio Christoph,
Klameth Felix,
Vogel Michael,
Sebastiani Daniel
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402371
Subject(s) - solvation , slowdown , ab initio , tetrahedron , chemical physics , solvation shell , amorphous solid , diffusion , amorphous silica , materials science , molecular dynamics , nanoscopic scale , ab initio quantum chemistry methods , chemistry , nanotechnology , crystallography , computational chemistry , thermodynamics , chemical engineering , molecule , physics , organic chemistry , political science , law , engineering
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.