Simulating the adsorption of linear, branched and cyclic alkanes in silicalite-1 and AlPO4-5

Monte Carlo simulations are used to model the properties Of C-6 alkanes (linear, branched and cyclic) in silicalite-1 using new potential parameters for cyclohexane. The vapour-liquid coexistence curves for the three types of alkane are in good agreement with the experimental data. The heats of adsorption and Henry coefficients match the available experimental work. The adsorption isotherms are simulated Over a wide temperature and pressure range (303-573 K, 10(-6)-10(-8) kPa) and are in good agreement with the available experimental data. The microscopic predictions made using the simulation data show behaviour consistent with the macroscopic experimental observations. The potential parameters for the zeolite-alkane interaction can be transferred to AlPO4-5 to provide qualitative agreement with experiment. (C) 2004 Elsevier Inc. All rights reserved.