Coarse grain simulations of the influence of adsorbate–adsorbate interactions on adsorption and diffusion of n-butane in silicalite-1

The influence of adsorbate–adsorbate interactions between particles in microchannels of silicalite-1 on the dynamic and steady-state properties of diffusion and adsorption of n-butane is studied in non-equilibrium regime. Dynamic Monte Carlo simulations with coarse-grain model were employed and the coupling between transport diffusion and adsorption processes was investigated. We found non-equilibrium phenomena (the diffusion limits, channel blocking and the formation of clusters) being factors strongly influencing adsorption in the system. Good agreement with experimental adsorption isotherm was obtained assuming repulsive adsorbate–adsorbate interactions.