title: Hydrophobic transition in porous amorphous silica.
abstract: Realistic models of amorphous silica surfaces with different silanol densities are built using Monte Carlo annealing. Water-silica interfaces are characterized by their energy interaction maps, adsorption isotherms, self-diffusion coefficients, and Poiseuille flows. A hydrophilic to hydrophobic transition appears as the surface becomes purely siliceous. These results imply significant consequences for the description of surfaces. First, realistic models are required for amorphous silica interfaces. Second, experimental amorphous silica hydrophilicity is attributed to charged or uncharged defects, and not to amorphousness. In addition, autoirradiation in nuclear waste glass releases hydrogen atoms from silanol groups and can induce such a transition.
authors.affiliation: CEA, DEN, ICSM, Marcoule, F-30207 Bagnols-sur-Cèze, France. bertrand.siboulet@cea.fr
authors.forename: Bertrand
authors.initials: B
authors.lastname: Siboulet
authors.forename: Benoît
authors.initials: B
authors.lastname: Coasne
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Dufrêche
authors.forename: Pierre
authors.initials: P
authors.lastname: Turq