title: Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites.
abstract: The recently proposed united atom force field by Dubbeldam et al. (Phys. Rev. Lett. 2004, 93, 088302) for the adsorption of alkanes in MFI-type zeolites was extended to other zeolites in this work. Its applicability to FER-type zeolites was evaluated in detail, for which the Henry coefficients, the isosteric heat of adsorption, the adsorption isotherms, as well as the locations of alkanes in the FER-type zeolites were computed and compared to experimental values. The results show that the new force field works well for FER zeolites. Furthermore, its applicability to MWW-, MTW-, CFI-, LTA-, and STF-type zeolites was investigated, and we found that the experimental isotherms could be accurately predicted except for STF-type zeolites. This work shows that the new united atom force field proposed by Dubbeldam et al. is applicable to most pure silica zeolites.
authors.affiliation: Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Normale Supérieure, 46 allée d'Italie, 69007 Lyon, France. bliu@science.uva.nl
authors.forename: Bei
authors.initials: B
authors.lastname: Liu
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
authors.forename: Sofia
authors.initials: S
authors.lastname: Calero