Hydrogen adsorption in the NaA zeolite: A comparison between numerical simulations and experiments

At room temperature and high pressures between 10 MPa and 140 MPa, hydrogen adsorption in the NaA zeolite was studied by grand canonical Monte Carlo simulation. The computed values of the average number of hydrogen molecules adsorbed in a crystal unit were compared to those measured at the same temperature and pressures between 10 MPa and 70 MPa. A quantitative agreement between the two sets of values was obtained by using, in the simulations, a model of zeolite crystal where the Al, Si, O, and Na atoms, disposed in accordance with the crystallographic structure of the NaA zeolite determined by x-ray diffraction, had effective electric charges and were sources of a van der Waals interaction. The adsorption of hydrogen molecules in the NaA zeolite resulted from the combined effects of van der Waals interactions and polarization of hydrogen molecules induced by the electric field of the effective charges. (C) 2000 American Institute of Physics. [S0021-9606(00)71013-0].