A computational study of electrolyte adsorption in a simple model for intercalated clays.
A pillared interlayered clay is represented by a two-dimensional quenched charged disordered medium, in which the pillar configuration is produced by the quench of a two-dimensional electrolyte and the subsequent removal of the anions (that act as a template). The cation charge is counterbalanced by a neutralizing background that is an ideal representation of the layer's negative charge in the experimental system. In this paper we investigate the adsorption of electrolyte particles in this charged disordered medium resorting both to the use of the replica Ornstein-Zernike equation in the hypernetted chain approximation and grand canonical Monte Carlo simulations. The theoretical approach qualitatively reproduces the simulated behavior of the adsorbed fluids. Theoretical estimates of the material porosities obtained for various types of pillar distributions are in good agreement with the simulation. We investigate the influence of the matrix on correlation functions and adsorption isotherms.
Instituto de Química-Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain. e.lomba@iqfr.csic.es
E
E
Lomba
J-J
JJ
Weis