Monte Carlo simulations of water interaction with a ferrierite type zeolite structure

In connection with our on-going work on the characterization of structural and thermodynamic properties of zeolites, we performed Monte Carlo simulations of water distributions in ferrierite type zeolite. The zeolite/water interaction energy is expressed in terms of atom-atom pair potentials composed of a Lennard-Jones and an electrostatic contribution. For the water/water interaction, we used the already well tested Matsuoka-Clementi-Yoshimine (MCY) ab initio potential. Ensemble average positions, probability density, and thermodynamic values obtained by the MC simulations, based on the above-cited models, are used to study the thermodynamic properties and the repartition of water molecules as functions of sorption coverage.