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Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites

Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites

Journal of Physical Chemistry. B 110(41): 20166-20171

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.

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Accession: 048993659

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PMID: 17034191

DOI: 10.1021/jp064413j

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