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Transferable force-field for modelling of CO2, N-2, O-2 and Ar in all silica and Na+ exchanged zeolites
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 2
2016 (English)In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 24, no 4, 045002Article in journal (Refereed) Published
Abstract [en]

In this work we propose a new force field for modelling of adsorption of CO2, N-2, O-2 and Ar in all silica and Na+ exchanged Si-Al zeolites. The force field has a standard molecular-mechanical functional form with electrostatic and Lennard-Jones interactions satisfying Lorentz-Berthelot mixing rules and thus has a potential for further extension in terms of new molecular types. The parameters for the zeolite framework atom types are optimized by an iterative procedure minimizing the difference with experimental adsorption data for a number of different zeolite structures and Si:Al ratios. The new force field shows a good agreement with available experimental data including those not used in the optimization procedure, and which also shows a reasonable transferability within different zeolite topologies. We suggest a potential usage in screening of different zeolite structures for carbon capture and storage process, and more generally, for separation of other gases.

Place, publisher, year, edition, pages
2016. Vol. 24, no 4, 045002
Keyword [en]
force fields, Monte Carlo simulations, adsorption, zeolites, CO2 vcapture
National Category
Materials Engineering Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-131217DOI: 10.1088/0965-0393/24/4/045002ISI: 000375596400002OAI: oai:DiVA.org:su-131217DiVA: diva2:936744
Available from: 2016-06-14 Created: 2016-06-14 Last updated: 2016-06-14Bibliographically approved

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Vujić, BojanLyubartsev, Alexander P.
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Department of Materials and Environmental Chemistry (MMK)
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