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Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A

Punnathanam, Sudeep and Denayer, Joeri FM and Daems, Inge and Baron, Gino V and Snurr, Randall Q (2011) Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A. In: The Journal of Physical Chemistry C, 115 (3). pp. 762-769.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp110627g


Adsorption of n-alkane mixtures in the zeolite LTA-5A under liquid-phase conditions has been studied using grand canonical Monte Carlo (GCMC) simulations combined with parallel tempering. Normal GCMC techniques fail for some of these systems due to the preference of linear molecules to coil within a single cage in the zeolite. The narrow zeolite windows severerly restrict interactions of the molecules, making it difficult to simulate cooperative rearrangements necessary to explore configuration space. Because of these reasons, normal GCMC simulations results show poor reproducibility in some cases. These problems were overcome with parallel tempering techniques. Even with parallel tempering, these are very challenging systems for molecular simulation. Similar problems may arise for other zeolites such as CHA, AFX, ERI, KFI, and RHO having cages connected by narrow windows. The simulations capture the complex selectivity behavior observed in experiments such as selectivity inversion and azeotrope formation.

Item Type: Journal Article
Publication: The Journal of Physical Chemistry C
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 07 Apr 2011 09:20
Last Modified: 07 Apr 2011 09:20
URI: http://eprints.iisc.ac.in/id/eprint/36023

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