Molecular modeling of H2 purification on Na‐LSX zeolite and experimental validation

Abstract Analysis of hydrogen purification process by adsorption in the dehydrated Na‐LSX zeolite is described. New measurements of hydrogen and nitrogen adsorption selectivity of this zeolite have been performed up to a pressure of 20 MPa and at temperatures of 273, 293 and 313 K, by using a gravimetric‐volumetric method. Structural characterizations were realized by helium density displacement, nuclear magnetic resonance, X‐ray diffraction and scanning electronic microscopy. Furthermore, Monte Carlo simulations of gas adsorption were performed in a zeolite model of Na‐LSX, using pair potentials to represent the interaction between gas molecules and zeolite atoms. Comparison of simulation results and experimental data enabled testing of the validity of such a modeling of the gas‐zeolite interaction. © 2004 American Institute of Chemical Engineers AIChE J, 51:142–148, 2005