Adsorption of guest molecules in zeolitic materials: Computational aspects

Recent progress in the computation of thermodynamic properties of guest molecules in zeolites, using classical molecular simulation techniques, is reviewed. It is shown that grand canonical Monte Carlo simulations, using statistical biaising for studying large anisotropic molecules, together with an appropriate guest-guest force field, may provide a reasonably accurate prediction of single component and binary mixture adsorption data for systems such as normal and branched alkanes, benzene, alkyl benzene isomers and halocarbon molecules in a variety of aluminosilicate hosts. The Monte Carlo algorithms used to obtain reliable thermodynamics data (adsorption isotherms and heats) are discussed as well as the newly developed semiempirical force fields, which allow a better transferability of the potential parameters from one guest/host system to another.