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Title: Experimental and computer simulation studies of the removal of carbon dioxide from mixtures with methane using AlPO{sub 4}-5 and MCM-41

Abstract

The selective adsorption of carbon dioxide-methane mixtures in AlPO{sub 4}-5 and MCM-41 materials have been studied using gas chromatography mass spectrometry and Grand Canonical Monte Carlo computer simulations. AlPO{sub 4}-5 and MCM-41 are molecular sieves consisting of uniform arrays of unidimensional pore channels. The materials were shown to be selective for carbon dioxide under all conditions studied. There was qualitative agreement between experimental and simulation adsorption and selectivity data. Any discrepancies that were observed were attributed to the effect of pore blocking by adsorbate molecules, which was not accounted for in the simulation model. In the case of MCM-41, quantitative differences in selectivity were the result of the simplistic models of MCM-41 used in the simulations. Partial interaction potential models were used in Monte Carlo calculations to determine the factors that effect carbon dioxide selectivity over methane. Molecular shape and fluid-wall interactions were found to have a significant effect on selectivity, while electrostatics were less important.

Authors:
; ; ; ;
Publication Date:
Research Org.:
King's Coll. London (GB)
OSTI Identifier:
20000533
Report Number(s):
CONF-9808111-
Journal ID: ISSN 0743-7463; LANGD5
Resource Type:
Journal Article
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 15; Journal Issue: 18; Conference: Third international symposium on effects of surface heterogeneity in adsorption and catalysis on solids, Torun (PL), 08/09/1998--08/16/1998; Other Information: PBD: 31 Aug 1999; Journal ID: ISSN 0743-7463
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; EXHAUST GASES; METHANE; CARBON DIOXIDE; ADSORPTION; MOLECULAR SIEVES; PERFORMANCE; COMPUTERIZED SIMULATION; AIR POLLUTION ABATEMENT; GREENHOUSE GASES

Citation Formats

Koh, C.A., Montanari, T., Nooney, R.I., Tahir, S.F., and Westacott, R.E. Experimental and computer simulation studies of the removal of carbon dioxide from mixtures with methane using AlPO{sub 4}-5 and MCM-41. United States: N. p., 1999. Web. doi:10.1021/la9814337.
Koh, C.A., Montanari, T., Nooney, R.I., Tahir, S.F., & Westacott, R.E. Experimental and computer simulation studies of the removal of carbon dioxide from mixtures with methane using AlPO{sub 4}-5 and MCM-41. United States. doi:10.1021/la9814337.
Koh, C.A., Montanari, T., Nooney, R.I., Tahir, S.F., and Westacott, R.E. Tue . "Experimental and computer simulation studies of the removal of carbon dioxide from mixtures with methane using AlPO{sub 4}-5 and MCM-41". United States. doi:10.1021/la9814337.
@article{osti_20000533,
title = {Experimental and computer simulation studies of the removal of carbon dioxide from mixtures with methane using AlPO{sub 4}-5 and MCM-41},
author = {Koh, C.A. and Montanari, T. and Nooney, R.I. and Tahir, S.F. and Westacott, R.E.},
abstractNote = {The selective adsorption of carbon dioxide-methane mixtures in AlPO{sub 4}-5 and MCM-41 materials have been studied using gas chromatography mass spectrometry and Grand Canonical Monte Carlo computer simulations. AlPO{sub 4}-5 and MCM-41 are molecular sieves consisting of uniform arrays of unidimensional pore channels. The materials were shown to be selective for carbon dioxide under all conditions studied. There was qualitative agreement between experimental and simulation adsorption and selectivity data. Any discrepancies that were observed were attributed to the effect of pore blocking by adsorbate molecules, which was not accounted for in the simulation model. In the case of MCM-41, quantitative differences in selectivity were the result of the simplistic models of MCM-41 used in the simulations. Partial interaction potential models were used in Monte Carlo calculations to determine the factors that effect carbon dioxide selectivity over methane. Molecular shape and fluid-wall interactions were found to have a significant effect on selectivity, while electrostatics were less important.},
doi = {10.1021/la9814337},
journal = {Langmuir},
issn = {0743-7463},
number = 18,
volume = 15,
place = {United States},
year = {1999},
month = {8}
}