NDLI: Computer simulation of adsorption and sitting of CO2, N2, CH4 and water on a new Al(OH)-fumarate MOF

Content Provider	Springer Nature Link
Author	Coelho, Juliana A. Lima, Adria E. O. Rodrigues, Alírio E. Azevedo, Diana C. S. Lucena, Sebastião M. P.
Copyright Year	2017
Abstract	The water present in all gas stream leads to changes in the adsorbed amount of the target gas and the selectivity among the constituents of the mixture. The high stability characteristics and low cost of the new Al(OH) fumarate MOF synthetized by BASF, makes it an interesting porous material with mild hydrophobic properties for industrial use. Thus, new force field parameters were proposed for the CO2, N2 and CH4 /Al(OH) fumarate systems validated by adsorption experimental data in three temperatures. The sittings of CO2, N2, CH4 and H2O molecules inside the MOF pores at high (303 K) and low (150 K or 230 K) temperatures were also presented. An alternative approach that performed Monte Carlo simulations on two ensembles, the canonical ensemble (NVT) and the grand canonical ensemble (µVT), was validated and applied to evaluate the coadsorption of CO2/H2O, N2/H2O and CH4/H2O for a MOF exposure to the relative humidity of 14, 20, 25, 30 and 40% at 303 K. The gases molecules fill the center of the pores of the Al(OH) fumarate MOF near the aluminum clusters. The water molecules showed a complex behavior, forming clusters even in the early stages of adsorption. The Al(OH)-fumarate MOF, when compared to NaX, shows hydrophobic behavior and impaired in CO2 capacity only at relative humidity above 20%. We also found that CO2 selectivity increases for CO2/N2 and CO2/CH4 as the amount of water increases. We hope that the proposed methodology to study water coadsorption could be applied to other frameworks to assist in the screening of MOF for separation/capture.
Starting Page	423
Ending Page	431
Page Count	9
File Format	PDF
ISSN	09295607
Journal	Adsorption
Volume Number	23
Issue Number	2-3
e-ISSN	15728757
Language	English
Publisher	Springer US
Publisher Date	2017-02-22
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Al(OH)-fumarate CO2 capture Water Adsorption Industrial Chemistry/Chemical Engineering Surfaces and Interfaces, Thin Films Engineering Thermodynamics, Heat and Mass Transfer
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering Surfaces and Interfaces

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