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The adsorption of linear, branched, and cyclic hydrocarbons in MCM-41 is studied using Configurational Bias Monte Carlo simulations. A new computational model for MCM-41 is proposed which, although simple, is able to predict adsorption isotherms which are in agreement with the scarce experimental data. The structure of the adsorbed phase is analyzed and found to be similar to that of studies using small, hard spheres trapped in pores. The adsorption of mixtures is investigated, and the adsorption hierarchy is discussed. The structure of the adsorbed mixture is revealed and shows that all components of the mixture exhibit structure, even if they are only adsorbed in small quantities. Finally, the model is modified to include surface roughness and the effect on the adsorption isotherms and structure of the adsorbed phase is discussed.

Monte Carlo simulations are used to predict the adsorption isotherms at 300 and 600 K for binary and ternary mixtures of linear, branched, and cyclic alkanes in silicalite-1, AlPO4-5, and the recen...

Monte Carlo simulations are used to model the properties of C6 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, 10−6–108 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.