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Title: A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

Abstract

Monte Carlo simulations in the grand canonical and Gibbs ensembles were carried out to predict the adsorption isotherms of argon, nitrogen, and n-perfluorohexane in BCR-704, a faujasite-type calcium aluminosilicate with a Si/Al ratio of 1.6. Starting from existing force fields for the sorbate molecules and a transferable force field for all-silica zeolites, attempts were made to develop a force field that would reproduce the experimentally determined argon and nitrogen adsorption isotherms in BCR-704. However, good agreement for the nitrogen adsorption isotherm could only be obtained either for a set of force field parameters with a greatly reduced partial charge on the calcium cation or using a larger partial charge and assuming that co-adsorbed water molecules are present at the temperature used for the argon and nitrogen adsorption isotherms. Predictions of the adsorption isotherm for n-perfluorohexane in BCR-704 using the latter force field parameters and the FAU-X structure with a water/calcium ratio of 1 yield good agreement with the experimental benchmark data.

Authors:
 [1];  [2];  [1];  [3];  [1];  [2]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Carleton College, Northfield, MN (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Contributing Org.:
Minnesota Supercomputing Institute
OSTI Identifier:
1492040
Grant/Contract Number:  
FG02-12ER16362; SC0008688
Resource Type:
Accepted Manuscript
Journal Name:
Fluid Phase Equilibria
Additional Journal Information:
Journal Volume: 366; Journal Issue: C; Journal ID: ISSN 0378-3812
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Monte Carlo simulation; Adsorption isotherm; Zeolite

Citation Formats

Bai, Peng, Ghosh, Pritha, Sung, Jeffrey C., Kohen, Daniela, Siepmann, J. Ilja, and Snurr, Randall Q. A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704. United States: N. p., 2013. Web. doi:10.1016/j.fluid.2013.07.018.
Bai, Peng, Ghosh, Pritha, Sung, Jeffrey C., Kohen, Daniela, Siepmann, J. Ilja, & Snurr, Randall Q. A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704. United States. doi:10.1016/j.fluid.2013.07.018.
Bai, Peng, Ghosh, Pritha, Sung, Jeffrey C., Kohen, Daniela, Siepmann, J. Ilja, and Snurr, Randall Q. Thu . "A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704". United States. doi:10.1016/j.fluid.2013.07.018. https://www.osti.gov/servlets/purl/1492040.
@article{osti_1492040,
title = {A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704},
author = {Bai, Peng and Ghosh, Pritha and Sung, Jeffrey C. and Kohen, Daniela and Siepmann, J. Ilja and Snurr, Randall Q.},
abstractNote = {Monte Carlo simulations in the grand canonical and Gibbs ensembles were carried out to predict the adsorption isotherms of argon, nitrogen, and n-perfluorohexane in BCR-704, a faujasite-type calcium aluminosilicate with a Si/Al ratio of 1.6. Starting from existing force fields for the sorbate molecules and a transferable force field for all-silica zeolites, attempts were made to develop a force field that would reproduce the experimentally determined argon and nitrogen adsorption isotherms in BCR-704. However, good agreement for the nitrogen adsorption isotherm could only be obtained either for a set of force field parameters with a greatly reduced partial charge on the calcium cation or using a larger partial charge and assuming that co-adsorbed water molecules are present at the temperature used for the argon and nitrogen adsorption isotherms. Predictions of the adsorption isotherm for n-perfluorohexane in BCR-704 using the latter force field parameters and the FAU-X structure with a water/calcium ratio of 1 yield good agreement with the experimental benchmark data.},
doi = {10.1016/j.fluid.2013.07.018},
journal = {Fluid Phase Equilibria},
number = C,
volume = 366,
place = {United States},
year = {2013},
month = {7}
}

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