Periodic orientational motions of rigid liquid-crystalline polymers in shear flow

The collective periodic motions of liquid-crystalline polymers in a nematic phase in shear flow have, for the first time, been simulated at the particle level by Brownian dynamics simulations. A wide range of parameter space has been scanned by varying the aspect ratio L/D between 10 and 60 at three different scaled volume fractions L/D and an extensive series of shear rates. The influence of the start configuration of the box on the final motion has also been studied. Depending on these parameters, the motion of the director is either characterized as tumbling, kayaking, log-rolling, wagging, or flow-aligning. The periods of kayaking and wagging motions are given by T=4.2(L/D)–1 for high aspect ratios. Our simulation results are in agreement with theoretical predictions and recent shear experiments on fd viruses in solution. These calculations of elongated rigid rods have become feasible with a newly developed event-driven Brownian dynamics algorithm.