Arash Khosravi

This research presents grand canonical Monte Carlo simulations of the gas and liquid water adsorption in silicalite, a nanostructured material. The water–water interactions were described using the TIP4P and simple point charge water models. In addition, to calculate both gas and liquid water–zeolite interactions, a TrAz form of PN potential functions was carried out. However, a long-range–short-range potential function was used for water–water interactions. The framework structures were periodic, and the Ewald summation was applied for Coulombic interactions. The effects of partial charge of the framework species and the dipole moment of water on the isotherms were investigated, and it was revealed that slight changes in the framework structure or water model parameters led to significant changes in macroscopic behaviour. We discuss the possible routes to achieve quantitative agreement between simulation and experiments.