Mesoscopic simulations of accelerated polymer drift in microfluidic capillaries

We use a mesoscopic simulation technique to study the transport of polymers in dilute solution flowing through a cylindrical tube. The simulations use an explicit solvent model to include all the relevant hydrodynamic couplings and a coarse grained ideal chain model for the polymers (appropriate for systems near the theta temperature). For the interactions between the solvent and the tube wall we use a novel method that ensures continuity of the stress at the interface. We show that the results for the polymer drift velocity are independent of the degree of coarse graining. Further, for the case where the size of the chains is small but not negligible compared to the tube radius, our results are in excellent agreement with experiment. However, they also show that in this regime, the "accelerated" drift, relative to the average solvent flow velocity, is described by the steric effect of the tube wall excluding the polymer center of mass from sampling the full cross section of the tube. Hydrodynamic interactions have a negligible influence in this regime. Consequently, the agreement between experiment and theories that approximates the former but includes the latter is fortunate. When the undisturbed polymer radius approaches or exceeds the tube radius, the hydrodynamic interactions do have a significant effect. They reduce the drift velocity, in qualitative agreement with theoretical predictions. The accelerated drift still approaches the maximum value, one would expect based on a Poiseuille flow but more slowly than if one neglects hydrodynamics. Finally, we propose an empirical fit that accurately describes data in the intermediate regime.