Simulating the Adsorption of Alkanes in Zeolites

Science  20 May 1994:
Vol. 264, Issue 5162, pp. 1118-1120
DOI: 10.1126/science.264.5162.1118


The configurational-bias Monte Carlo technique is applied to simulate the adsorption of long chain alkanes in zeolites. This simulation technique is several orders of magnitude more efficient than conventional methods that can be used to simulate the adsorption of long chain alkanes. The calculated heats of adsorption are found to be in excellent agreement with experimental data. The results show a surprising chain length dependence of the heats of adsorption. This dependence has a simple molecular explanation in terms of preferential siting of the long chain alkanes.