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Advisor(s)
Abstract(s)
We 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.
Description
Keywords
Zeolites Adsorption Sumulations Monte Carlo
Citation
Silva, 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. 695-703
Publisher
Springer Nature