NDLI: Adsorption of n-alkanes in faujasite zeolites: molecular simulation study and experimental measurements

Content Provider	Springer Nature Link
Author	Wender, A. Barreau, A. Lefebvre, C. Lella, A. Boutin, A. Ungerer, P. Fuchs, A. H.
Copyright Year	2007
Abstract	We report an application of a previously developed force field for adsorption of hydrocarbons in silicalite (Pascual, P., et al. in Phys. Chem. Chem. Phys. 5:3684–3693, 2003), to the case of the linear alkane-sodium faujasite systems. In order to extend this force field from siliceous to cationic zeolites, we propose to take into account the polarization part of the zeolite-molecule interaction energy. A first order polarization term is explicitly considered for this purpose, using standard molecular polarizabilities. Polarization appears to amount to 30–40% of the zeolite-alkane interaction energy, as a consequence of the strong electric field created by the sodium cation distribution and negatively charged framework. This approach is compared with experimental adsorption isotherms of ethane, propane, n-octane and n-decane in NaY from the literature and with original measurements of n-butane isotherms in NaY obtained by thermal gravimetry. Henry constants and heats of adsorption at zero coverage of n-alkanes (n=6–10) are also compared with experimental measurements. Although no specific parameter has been calibrated for extending the force field, the general agreement between simulation results and experiments is satisfactory. Cation redistribution upon alkane adsorption is not observed in these simulations.
Starting Page	439
Ending Page	451
Page Count	13
File Format	PDF
ISSN	09295607
Journal	Adsorption
Volume Number	13
Issue Number	5-6
e-ISSN	15728757
Language	English
Publisher	Springer US
Publisher Date	2007-09-22
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Adsorption Alkanes Zeolites Faujasites Grand Canonical Monte Carlo Simulation Engineering Thermodynamics, Transport Phenomena Industrial Chemistry/Chemical Engineering Surfaces and Interfaces, Thin Films
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering Surfaces and Interfaces

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