Exjobbsförslag från företag

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Förslaget inkom 2006-07-03

Simulation of Brownian motion in biopolymer gels

Diffusion is one important transport mechanism in many materials used by man. The rate by which a molecule may diffuse through a certain material is determined to a large extent by the structure of the material. The relevant lengths-scales depending on the type of material and application may be in the nano- or micrometer range. Knowledge about the intrinsic coupling between diffusion rate and morphology is important in many applications; release of drugs or antioxidants in medicine or functional foods, water uptake in biological systems, molecular separation in liquid chromatography, barrier properties in various packing materials, rheological properties and taste to mention just a few.

Diffusion may be described by a random motion process called Brownian motion. In a simple liquid the probability for a molecule to move in a certain direction is spatially uniform. However, if the motion is hindered by a physical constraint like a cell wall, membrane or polymer gel strand, the diffusion process is not so simple to describe analytically. This is why computer simulations are becoming more important every year as the computer power increase. This is a prerequisite to perform computer simulations at the molecular level required in order to understand how the surrounding structure influences the global diffusion rate of molecules in inhomogeneous materials.

In previous diploma works, Brownian dynamic simulations of diffusion of small molecules in a 3D biopolymer gel structure have been performed. The results have been compared with experimental results obtained by NMR Diffusometry to verify that the simulations are performed correctly.
This diploma work involves Monte Carlo simulations of larger molecules in a 3D biopolymer gel structure and introduction of interactions between the diffusing molecules and the surrounding gel matrix.

The applicant should have an interest in mathematics and computer programming. The diploma work will be supervised by Magnus Nydén at the department of Applied Surface Chemistry at Chalmers and Niklas Lorén at SIK, and it will be part of an SSF financed project called ¿structure and mobility in heterogeneous systems¿. If you are interested please contact Magnus Nydén, 031 ¿ 772 29 73, [email protected], or Niklas Lorén, [email protected], 031 ¿ 335 13 14 for further information.


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