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Tracer diffusion in a polymer gel: simulations of static and dynamic 3D networks using spherical boundary conditions
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Mathematics.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
2016 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 28, no 47, 475101Article in journal (Refereed) Published
Abstract [en]

We have investigated an alternative to the standard periodic boundary conditions for simulating the diffusion of tracer particles in a polymer gel by performing Brownian dynamics simulations using spherical boundary conditions. The gel network is constructed by randomly distributing tetravalent cross-linking nodes and connecting nearest pairs. The final gel structure is characterised by the radial distribution functions, chain lengths and end-to-end distances, and the pore size distribution. We have looked at the diffusion of tracer particles with a wide range of sizes, diffusing in both static and dynamic networks of two different volume fractions. It is quantitatively shown that the dynamical effect of the network becomes more important in facilitating the diffusional transport for larger particle sizes, and that one obtains a finite diffusion also for particle sizes well above the maximum in the pore size distribution.

Place, publisher, year, edition, pages
2016. Vol. 28, no 47, 475101
Keyword [en]
tracer diffusion, Brownian dynamics simulation, polymer network, polymer gel, spherical boundary conditions, 3-sphere, hypersphere
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-307510DOI: 10.1088/0953-8984/28/47/475101ISI: 000385445100001PubMedID: 27662260OAI: oai:DiVA.org:uu-307510DiVA: diva2:1048207
Available from: 2016-11-21 Created: 2016-11-17 Last updated: 2016-11-21Bibliographically approved

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Kamerlin, NatashaElvingson, Christer
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