Garcia-Perez, ElenaBárcia, Patrick da SilvaSilva, José A.C.Rodrigues, AlírioCalero, Sofia2011-12-032011-12-032011Silva, José A.C.; Garcia-Perez, Elena; Rodrigues, Alirio; Bárcia, Patrick da Silva; Calero, Sofia (2011). Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA. Theoretical Chemistry Accounts. ISSN: 1432-881X. 128, p. 695-7031432-881Xhttp://hdl.handle.net/10198/6373We have performed configurational-bias Monte Carlo simulations to compute pure component adsorption isotherms of n-hexane, 3-methylpentane and 2,2-dimethylbutane in BEA-Polymorphs A and B at 423 K. The effect of the density and nature of influence of non-framework cations was systematically analyzed. Our results show that differences in the type and concentration of the nonframework cations lead to differences in adsorption loading. We found that this behavior is directly related to the preferential adsorption sites of the isomers as well as to the amount and location of the non-framework cations.engZeolitesAdsorptionSumulationsMonte Carlojournal article10.1007/s00214-010-0769-8