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dc.contributor.author Van den Berg, Annemieke W. C.
dc.contributor.author Flikkema, Edwin
dc.contributor.author Lems, Sander
dc.contributor.author Bromley, Stefan T.
dc.contributor.author Jansen, Jacobus C.
dc.date.accessioned 2008-12-10T09:10:10Z
dc.date.available 2008-12-10T09:10:10Z
dc.date.issued 2006-12-09
dc.identifier.citation Van den Berg , A W C , Flikkema , E , Lems , S , Bromley , S T & Jansen , J C 2006 , ' Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: Application to H-2 in losod ' Journal of Physical Chemistry B , vol 110 , no. 1 , pp. 501-506 . , 10.1021/jp055033l en
dc.identifier.issn 1520-6106
dc.identifier.other PURE: 89893
dc.identifier.other dspace: 2160/1501
dc.identifier.uri http://hdl.handle.net/2160/1501
dc.description Van den Berg, A. W. C., Flikkema, E., Lems, S., Bromley, S. T., Jansen, J. C. (2006). Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: Application to H-2 in losod. Journal of physical chemistry b, 110 (1), 501-506. RAE2008 en
dc.description.abstract The anisotropic self-diffusion of molecular hydrogen in the multiple cage clathrasil losod (LOS) is modeled by means of molecular dynamics (MD) simulations of up to 1 μs for the temperature range 900−1200 K while treating the framework as fully flexible. The LOS diffusion tensor is calculated employing an analytical method based on hopping rates. The diffusion in the c-direction of the unit cell is found to be approximately two times more rapid than in the a- and the b-directions, a characteristic of importance for the application of LOS as a membrane. The overall diffusion is based on five different hop types for which the individual hopping rates and diffusion barriers are calculated separately. We show explicitly that the shape and volume of the cages have a significant effect on the hopping rates and further that even small deformations of the circular Si6O6 apertures have a large influence on the energetic barrier for hydrogen diffusion. Compared to the single cage clathrasils dodecasil 3C (MTN) and sodalite (SOD), LOS has a lower diffusion rate. However, from a technical point of view this rate (at 573 K) is still fast enough for LOS to be interesting as a size-selective membrane or as a hydrogen-adsorption medium. en
dc.format.extent 6 en
dc.language.iso eng
dc.relation.ispartof Journal of Physical Chemistry B en
dc.title Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: Application to H-2 in losod en
dc.type Text en
dc.type.publicationtype Article (Journal) en
dc.identifier.doi http://dx.doi.org/10.1021/jp055033l
dc.contributor.institution Institute of Mathematics & Physics (ADT) en
dc.contributor.institution Materials Research en
dc.description.status Peer reviewed en


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