Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite

Shaji Chempath; Randall Q. Snurr; John J. Low

doi:10.1002/aic.10040

Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite

Shaji Chempath, Randall Q. Snurr^*, John J. Low

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

58 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	463-469
Number of pages	7
Journal	AIChE Journal
Volume	50
Issue number	2
DOIs	https://doi.org/10.1002/aic.10040
State	Published - Feb 2004

Keywords

GCMC
Liquid phase adsorption
Silicalite
Toluene
Xylene

ASJC Scopus subject areas

Biotechnology
Environmental Engineering
General Chemical Engineering

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10.1002/aic.10040

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title = "Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite",

abstract = "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.",

keywords = "GCMC, Liquid phase adsorption, Silicalite, Toluene, Xylene",

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AU - Chempath, Shaji

AU - Snurr, Randall Q.

AU - Low, John J.

PY - 2004/2

Y1 - 2004/2

N2 - 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.

AB - 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.

KW - GCMC

KW - Liquid phase adsorption

KW - Silicalite

KW - Toluene

KW - Xylene

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Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite

Abstract

Keywords

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