Three-dimensional Brownian diffusion of rod-like macromolecules in the presence of randomly distributed spherical obstacles: Molecular dynamics simulation

Details Three-dimensional Brownian diffusion of rod-like macromolecules in the presence of randomly distributed spherical obstacles: Molecular dynamics simulation Three-dimensional Brownian diffusion of rod-like macromolecules in the presence of randomly distributed spherical obstacles: Molecular dynamics simulation

2010-12-06

arxiv.org/abs/1012.1155v1

Physics

Condensed Matter

Soft Condensed Matter

7pages, 6 figures, accepted for publication in JCP, 2010

Scientific paper

Brownian diffusion of rod-like polymers in the presence of randomly distributed spherical obstacles is studied using molecular dynamics (MD) simulations. It is observed that dependence of the reduced diffusion coefficient of these macromolecules on the available volume fraction can be described reasonably by a power law function. Despite the case of obstructed diffusion of flexible polymers in which reduced diffusion coefficient has a weak dependence on the polymer length, this dependence is noticeably strong in the case of rod-like polymers. Diffusion of these macromolecules in the presence of obstacles is observed that is anomalous at short time scales and normal at long times. Duration time of the anomalous diffusion regime is found that increases very rapidly with increasing both the polymer length and the obstructed volume fraction. Dynamics of diffusion of these polymers is observed that crosses over from Rouse to reptation type with increasing the density of obstacles.

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