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Computational study of the CO adsorption and diffusion in zeolites: validating the Reed–Ehrlich model
Department of Applied Mathematics and High-performance ComputingM.V.Lomonosov Northern (Arctic) Federal University, Arkhangelsk.ORCID iD: 0000-0003-1694-5896
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
2018 (English)In: Adsorption, ISSN 0929-5607, E-ISSN 1572-8757, Vol. 24, no 4, p. 403-413Article in journal (Refereed) Published
Abstract [en]

Molecular simulations have been employed to explore at the microscopic scale the adsorption of CO in zeolites (MFI, CHA and DDR). On the basis of classical force fields, grand canonical Monte Carlo simulations are performed to predict the adsorption properties (isotherms) of these types of zeolites up to high pressure. Subsequent careful analysis yields details the microscopic mechanism in play, along the whole adsorption process, together with a considering of the arrangements of CO in MFI at high pressure. This work also summarizes an approach which uses single component diffusion data in prediction of multicomponent diffusion.

Place, publisher, year, edition, pages
Springer, 2018. Vol. 24, no 4, p. 403-413
National Category
Condensed Matter Physics Physical Chemistry Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-68541DOI: 10.1007/s10450-018-9948-zISI: 000432610800006Scopus ID: 2-s2.0-85046018279OAI: oai:DiVA.org:ltu-68541DiVA, id: diva2:1202658
Funder
Swedish National Infrastructure for Computing (SNIC)Swedish Foundation for Strategic Research
Note

Validerad;2018;Nivå 2;2018-08-07 (rokbeg)

Available from: 2018-04-28 Created: 2018-04-28 Last updated: 2019-01-18Bibliographically approved

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Öberg, Sven

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