Influence of surface chemical heterogeneities on adsorption/desorption hysteresis and coexistence diagram of metastable states within cylindrical pores

Grand canonical Monte Carlo simulations are performed to determine the adsorption/desorption isotherms at different temperatures of a Lennard-Jones fluid confined within a simple model of cylindrical pores presenting chemical heterogeneities. A complex hysteresis loop is observed, showing hysteresis subloops (scanning curves). This is shown to be consistent with the existence of several metastable states (local minima in the system free energy). A recent extension to the Gibbs ensemble technique is then used to calculate the complete coexistence diagram of these local minima. (c) 2006 American Institute of Physics.