Simulation of the adsorption properties of CH4 in faujasites up to high pressure: Comparison with microcalorimetry

Microcalorimetry measurements have been coupled with Grand Canonical Monte Carlo simulations in order to understand more deeply the interactions between methane and two types of faujasite systems. The modelling investigation is based on newly derived force fields for describing the CH4/CH4 and CH4/cation containing zeolite surface interactions. The calculated isotherms and evolutions of the differential enthalpy of adsorption as a function of coverage for both NaX and NaY are in good agreement with those obtained experimentally in a wide range of pressure (0–35 bars). The microscopic mechanisms of CH4 adsorption are carefully detailed for each faujasite system which are consistent with the trend observed for the differential enthalpies of adsorption.