Macromolecules, Vol.39, No.2, 886-892, 2006
Simulations of concentrated suspensions of semirigid fibers: Effect of bending on the rotational diffusivity
Brownian dynamics simulations of the behavior of semirigid polymers demonstrate that small deviations from rigid models affect the dynamics of rod suspensions and that the dynamics are sensitive to the hydrodynamic model. Simulations were performed with two models having different short-time diffusivities. The first was a slender-body dimer model, where two rigid slender-bodies are joined at their ends, and the second was a three-bead trimer model where the beads are connected by rigid rods. A potential was applied to hinder the bending of the rods. An aspect ratio (rod length over diameter) of 50 was used for all simulations, and an excluded volume potential was used to prevent the rods from crossing one another. Simulations of systems of stiff rods which are not quite rigid show a delayed onset of semidilute behavior in comparison to simulations of rigid rod systems, with different hydrodynamic models providing different power-law scalings of the rotational diffusivities within the semidilute concentration regime.