A computational investigation of the sorption of methane into zeolitic structures

We report a computational investigation of the sorption of methane into a number of different siliceous microporous sorbents. We find that the site distributions in the sorbed systems depend strongly on both the structure of the host and the degree of loading. Our calculations show that there is extensive clustering of the methane molecules in chabazite silica in contrast to the structures arrived at by simulation for methane sorbed into the mordenite framework. The value of our methodology is underlined by the good agreement between calculated and experimental data for methane sorbed in silicalite-I. (C) 1997 Elsevier Science B.V.