Comparative study of mean-field theory and Monte Carlo simulation of supercritical methane adsorption in zeolites

A comparison of mean-field theory and Monte Carlo simulations, supplemented by molecular modelling, of adsorption of methane in the zeolite silicalite at supercritical conditions is presented. It is found that for the `hotʹ supercritical temperature regime, adsorption isotherms predicted by mean-field theory are virtually indistinguishable from those of Monte Carlo simulations thereby providing a straightforward route for the prediction of supercritical adsorption isotherms for this system.