Understanding conformational and dynamical evolution of semiflexible polymers in shear flow.

ABSTRACT

A clear description of the conformational and dynamical evolution of polymer chains in shear flow is the fundamental basis of microfluidic separations and macroscopic rheological behaviors. We employ graph theory analysis to analyze the local deformation and dynamics of linear polymer chains with different rigidities in shear flow based on the simulation trajectories that record the instantaneous conformations and dynamics. Our results show that all semiflexible chains experience quasi-periodic tumbling motions when the shear strain overwhelms the U-shape (or S-shape) deformation energy barrier. More interestingly, the contact map provides solid evidence for the asymmetric deformation in the whole tumbling motion. In the stretching process at small and intermediate shear strength, flexible polymers show a quasi-affine deformation while semiflexible ones are initially unfolded from the center of the chains, then both of them follow the extension with half dumbbell- or dumbbell-like ends; at high shear strength, all polymer chains present only a dumbbell-like extension. In the collapse process, all chains prefer to initiate the folding from chain ends. This finding can facilitate our understanding on how semiflexible polymer chains relax and dissipate the stress in shear flow.