Brownian dynamics simulations in hydrogels using an adaptive time-stepping algorithm
Artikel i vetenskaplig tidskrift, 2009

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.

polymer-solutions

computer-simulation

self-diffusion

model

gels

liquid theory

diffusion

nuclear magnetic resonance

liquid structure

polymer gels

nuclear-magnetic-resonance

dendrimers

Författare

Mats Kvarnström

Chalmers, Teknisk fysik, Bionanofotonik

A. Westergard

Swedish Institute for Food and Biotechnology

N. Lorén

Swedish Institute for Food and Biotechnology

Magnus Nydén

SuMo Biomaterials

Chalmers, Kemi- och bioteknik, Teknisk ytkemi

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

1539-3755 (ISSN)

Vol. 79 Article Number: 016102 -

Ämneskategorier

Fysik

DOI

10.1103/PhysRevE.79.016102