Molecular simulation of adsorption and intrusion in nanopores |
| |
Authors: | Benoit Coasne Anne Galarneau Francesco Di Renzo Roland J M Pellenq |
| |
Institution: | (1) Institut Charles Gerhardt Montpellier, CNRS (UMR 5253) and Université Montpellier 2, Montpellier, France;(2) Centre de Recherche en Matière Condensée et Nanosciences, CNRS (UPR 7251), Marseille, France |
| |
Abstract: | This paper reports Monte Carlo simulations of the adsorption or intrusion in cylindrical silica nanopores. All the pores are
opened at both ends towards an external bulk reservoir, so that they mimic real materials for which the confined fluid is
always in contact with the external phase. This realistic model allows us to discuss the nature of the filling and emptying
mechanisms. The adsorption corresponds to the metastable nucleation of the liquid phase, starting from a partially filled
pore (a molecular thick film adsorbed at the pore surface). On the other hand, the desorption occurs through the displacement
at equilibrium of a gas/liquid hemispherical interface (concave meniscus) along the pore axis. The intrusion of the non-wetting
fluid proceeds through the invasion in the pore of the liquid/gas interface (convex meniscus), while the extrusion consists
of the nucleation of the gas phase within the pore. In the case of adsorption, our simulation data are used to discuss the
validity of the modified Kelvin equation (which is corrected for both the film adsorbed at the pore surface and the curvature
effect on the gas/liquid surface tension). |
| |
Keywords: | Adsorption Intrusion Porosimetry Monte Carlo simulation Nanoporous material |
本文献已被 SpringerLink 等数据库收录! |
|