1.1. Background and History Commensurate adsorption is an interesting and important
phenomenon occurring during adsorption processes, where the molecular size and shape …

Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

The dynamic properties of adsorbed molecules play a central role in reactions and
separations that take place within the cavities of zeolites and other shape-selective …

As nanomaterials get smaller, their properties increasingly diverge from their bulk material
counterparts. Written from a materials science perspective, Adsorption and Diffusion in …

We have developed a united atom force field able to accurately describe the adsorption
properties of linear alkanes in the sodium form of FAU-type zeolites. This force field …

Recent progress in the computation of thermodynamic properties of guest molecules in
zeolites, using classical molecular simulation techniques, is reviewed. It is shown that grand …

The past decade has witnessed increasing activity in photochemistry within zeolites. This
article critically reviews the topics of such activities and provides some comments for future …

We review theory and simulation of rare event dynamics, diffusion and phase equilibrium in
nanopores, focusing on benzene in Na-X and Na-Y zeolites because of persistent …

We have developed and validated a new force field for cations in zeolites, which explicitly
distinguishes Si and Al atoms, as well as different types of oxygens in the framework. Our …

The crystal structure of zeolite NaX (Si: Al= 1.2) and that of its complex with benzene have
been determined at 5 K by Rietveld analysis of powder neutron diffraction data in space …