A COMPUTATIONAL INVESTIGATION OF THE SORPTION OF METHANE INTO ZEOLITIC STRUCTURES

We report a computational investigation of the sorption of methane int o a number of different siliceous microporous sorbents. We find that t he site distributions in the sorbed systems depend strongly on both th e structure of the host and the degree of loading. Our calculations sh ow that there is extensive clustering of the methane molecules in chab azite silica in contrast to the structures arrived at by simulation fo r methane sorbed into the mordenite framework. The value of our method ology is underlined by the good agreement between calculated and exper imental data for methane sorbed in silicalite-I. (C) 1997 Elsevier Sci ence B.V.