title: Explicit spatial description of fluid inclusions in porous matrices in terms of an inhomogeneous integral equation.
abstract: We study the fluid inclusion of both Lennard-Jones (LJ) particles and particles with competing interaction ranges--short range attractive and long range repulsive (SALR)--in a disordered porous medium constructed as a controlled pore glass in two dimensions. With the aid of a full two-dimensional Ornstein-Zernike approach, complemented by a Replica Ornstein-Zernike integral equation, we explicitly obtain the spatial density distribution of the fluid adsorbed in the porous matrix and a good approximation for the average fluid-matrix correlations. The results illustrate the remarkable differences between the adsorbed LJ and SALR systems. In the latter instance, particles tend to aggregate in clusters which occupy pockets and bays in the porous structure, whereas the LJ fluid uniformly wets the porous walls. A comparison with Molecular Dynamics simulations shows that the two-dimensional Ornstein-Zernike approach with a Hypernetted Chain closure together with a sensible approximation for the fluid-fluid correlations can provide an accurate picture of the spatial distribution of adsorbed fluids for a given configuration of porous material.
authors.affiliation: Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.
authors.forename: Enrique
authors.initials: E
authors.lastname: Lomba
authors.affiliation: Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.
authors.forename: Cecilia
authors.initials: C
authors.lastname: Bores
authors.affiliation: Institut für Theoretische Physik, Technische Universität Wien and Center for Computational Materials Science (CMS), Wiedner Hauptstraße 8-10, A-1040 Wien, Austria.
authors.forename: Gerhard
authors.initials: G
authors.lastname: Kahl