Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites.
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.
Liu
Bei
B
Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Normale Supérieure, 46 allée d'Italie, 69007 Lyon, France. bliu@science.uva.nl
Smit
Berend
B
Calero
Sofia
S