Transferable force fields for adsorption of small gases in zeolites

We provide transferable force fields for oxygen, nitrogen, and carbon monoxide that are able to reproduce experimental adsorption in both pure silica and alumino-substituted zeolites at cryogenic and high temperatures. The force field parameters can be combined with those previously reported for car...

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Published in:Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (37), p.24048-24055
Main Authors: Martin-Calvo, A, Gutiérrez-Sevillano, J J, Parra, J B, Ania, C O, Calero, S
Format: Article
Language:English
Subjects:
Adsorption
Carbon dioxide
Carbon monoxide
Catalysis
Chemical Sciences
Environmental Engineering
Environmental Sciences
Isotherms
Lead (metal)
Material chemistry
Methane
Simulation
Zeolites
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cited_by cdi_FETCH-LOGICAL-c468t-b008d5c647b5bb983697ddc07d13865874a760b8fb484f2577cb30c1c22480c73
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container_end_page 24055
container_issue 37
container_start_page 24048
container_title Physical chemistry chemical physics : PCCP
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creator Martin-Calvo, A
Gutiérrez-Sevillano, J J
Parra, J B
Ania, C O
Calero, S
description We provide transferable force fields for oxygen, nitrogen, and carbon monoxide that are able to reproduce experimental adsorption in both pure silica and alumino-substituted zeolites at cryogenic and high temperatures. The force field parameters can be combined with those previously reported for carbon dioxide, methane, and argon, opening the possibility for studying mixtures of interest containing the six components. Using these force field parameters we obtained some adsorption isotherms at cryogenic temperatures that at first sight were in discrepancies with experimental values for certain molecules and structures. We attribute these discrepancies to the sensitiveness of the equipment and to kinetic impedimenta that can lead to erratic results. Additional problems can be found during simulations when extra-framework cations are present in the system as their lack of mobility at low temperatures could lead to kinetic effects that hinder experimental adsorption.
doi_str_mv 10.1039/c5cp03749b
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1463-9084
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subjects Adsorption
Carbon dioxide
Carbon monoxide
Catalysis
Chemical Sciences
Environmental Engineering
Environmental Sciences
Isotherms
Lead (metal)
Material chemistry
Methane
Simulation
Zeolites
title Transferable force fields for adsorption of small gases in zeolites
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