Molecular modeling of binary liquid-phase adsorption of aromatics in silicalite

被引：57

作者：

Chempath, S

Snurr, RQ ^{[1
]}

Low, JJ

机构：

[1] Northwestern Univ, Dept Chem Engn, Evanston, IL 60208 USA

[2] Northwestern Univ, Ctr Catalysis & Surface Sci, Evanston, IL 60208 USA

[3] UOP Res Ctr, Des Plaines, IL 60017 USA

来源：

AICHE JOURNAL | 2004年 / 50卷 / 02期

关键词：

GCMC; liquid phase adsorption; silicalite; xylene; toluene;

D O I：

10.1002/aic.10040

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Adsorption in the zeolite silicalite from binary liquid mixtures of p-Xylene, m-xylene, and toluene was investigated using grand canonical Monte Carlo (GCMC) simulations. The results obtained agree well with experimental excess adsorption isotherms from the literature. The agreement is very good when the zeolite-is modeled using the PARA form of the silicalite structure, but the results obtained with the native ORTHO structure are in some cases even qualitatively wrong. This supports the previous suggestion that the structure of silicalite undergoes a transition from ORTHO to PARA upon adsorption of aromatic molecules'. Molecular-level details of the energetics and siting within the zeolite provide insights into the macroscopic behavior. The simulated single-component and binary results were used to test ideal adsorbed solution theory for these systems. (C) 2004 American Institute of Chemical Engineers.

引用

页码：463 / 469

页数：7

共 28 条

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