Liu Bei, Smit Berend, Calero Sofia
Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Normale Supérieure, 46 allée d'Italie, 69007 Lyon, France.
J Phys Chem B. 2006 Oct 19;110(41):20166-71. doi: 10.1021/jp064413j.
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.
Dubbeldam等人（《物理评论快报》，2004年，93卷，088302期）最近提出的用于烷烃在MFI型沸石中吸附的联合原子力场在本工作中被扩展到其他沸石。详细评估了其对FER型沸石的适用性，为此计算了亨利系数、等量吸附热、吸附等温线以及烷烃在FER型沸石中的位置，并与实验值进行了比较。结果表明，新的力场对FER沸石效果良好。此外，研究了其对MWW-、MTW-、CFI-、LTA-和STF型沸石的适用性，我们发现除了STF型沸石外，实验等温线可以被准确预测。这项工作表明，Dubbeldam等人提出的新联合原子力场适用于大多数纯硅沸石。
