Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

摘要: Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics flexible adsorbent materials. Both require as input thermodynamic information about material itself. An important component this work involves formulating pore appropriate (statistical mechanical) ensembles, namely, osmotic ensemble and a variant grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using provide necessary determine adsorption thermodynamics. For example, able precisely isotherms, (equilibrium) phase transition conditions, limits stability, free energies for number different materials, distinguishable inputs into models. While used r...