Atomistic Simulations on Water Behavior in Titania Nanopores

ESTEFANIA GONZALEZ SOLVEYRA; VALERIA MOLINERO; DAMIAN A SCHERLIS; EZEQUIEL DE LA LLAVE; GALO SOLER ILLIA

Holderness, New Hampshire

Conferencia; Gordon Research Conference on Physics and Chemistry of Liquids; 2010

Gordon Conferences

p { margin-bottom: 0.08in; } The behavior of water in confined geometries such as mesoporous oxides (titania, silica, germania) has been addressed from experiments and simulations and many fundamental questions have been answered as today, but there are many other that still remain unsolved. The structure of water confined within nanopores as a function of pore filling is one of such questions: which is the filling mechanism? Is it driven by the accumulation of several layers of water on the surface, thickening until they fill the pore? Does a monolayer or multilayer form at the pore interface before a liquid “plug” forms in the pore due to capillary condensation? At which water content a liquid plug forms inside the nanopore? What is the origin of the hysteresis observed in filling and emptying of the pores? p { margin-bottom: 0.08in; }In this preliminary work we intend to study the structure and mobility of liquid water contained in titanium dioxide nanopores, as a function of the radius and the distance to the surface through atomistic molecular dynamics methods, as to accomplish a microscopic understanding of water behavior in highly hydrophilic confined geometries.