Structural changes in nanoporous solids due to fluid adsorption: thermodynamic analysis and Monte Carlo simulations

摘要

A thermodynamic analysis based on the osmotic ensemble scheme enables the prediction of structural changes occurring in silicalite-1 zeolite upon halocarbon molecule adsorption.rnOpen framework nanoporous materials are gaining increasing interest on account of their exceptional adsorption properties. Zeolites are now widely used in industry as molecular sieves and catalysts. More recently, metal-organic framework (MOF) materials were shown to be very promising for such applications as carbon dioxide or hydrogen capture and storage. Molecular simulations can help in understanding the adsorption process at the molecular level, and contribute to the design of new materials. There is ample literature on fluid adsorption in zeolites. New Monte Carlo algorithms allow the simulation of systems that a few years ago were considered impossible to study via computer simulations (for instance long alkane chains, halocarbon or aromatic molecules and water).