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Monte-Carlo simulations of methane/carbon dioxide and ethane/carbon dioxide mixture adsorption in zeolites and comparison with matrix treatment of statistical mechanical lattice model

In this paper we discuss the development of obtaining multicomponent adsorption isotherms calculated using an exact statistical mechanical lattice model and Monte-Carlo simulations. The key achievements of this approach are twofold. Firstly, once parameterised against the much more expensive Monte-Carlo isotherm a rapid exploration of the adsorption parameter space can be made. Secondly, the lattice model can provide a deep insight into the fundamental adsorption behaviour which otherwise can be difficult to obtain. Hence, the combination of statistical mechanical Monte-Carlo and lattice model studies form a powerful tool.