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Brownian dynamics simulations in hydrogels using an adaptive time-stepping algorithm
RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Sveriges tekniska forskningsinstitut, SIK – Institutet för livsmedel och bioteknik.ORCID iD: 0000-0001-9979-5488
2009 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, E-ISSN 1550-2376, Vol. 79, no 1, 16102- p.Article in journal (Refereed) Published
Abstract [en]

The adaptive time-stepping algorithm for Brownian simulation of solute diffusion in three-dimensional complex geometries previously developed by the authors of this paper was applied to heterogeneous three-dimensional polymer hydrogel structures. The simulations were performed on reconstructed three-dimensional hydrogels. The obstruction effect from the gel strands on water and diffusion of dendrimers with different sizes were determined by simulations and compared with experimental nuclear magnetic resonance diffusometry data obtained from the same material. It was concluded that obstruction alone cannot explain the observed diffusion rates, but an interaction between the dendrimers and the gel strands should be included in the simulations. The effect of a sticky-wall interaction potential with geometrically distributed residence times on the diffusion rate has been studied. It was found that sticky-wall interaction is a possible explanation for the discrepancy between simulated and experimental diffusion data for dendrimers of different sizes diffusing in hydrogels. © 2009 The American Physical Society.

Place, publisher, year, edition, pages
2009. Vol. 79, no 1, 16102- p.
Keyword [en]
Food Engineering
Keyword [sv]
Livsmedelsteknik
National Category
Food Science
Identifiers
URN: urn:nbn:se:ri:diva-9325DOI: 10.1103/PhysRevE.79.016102OAI: oai:DiVA.org:ri-9325DiVA: diva2:967200
Available from: 2016-09-08 Created: 2016-09-08 Last updated: 2017-02-06Bibliographically approved

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