JOURNAL OF CHEMICAL PHYSICS

volume 125, pages 18402-184914::

"Schmidt number effects in Dissipative Particle Dynamics simulation of polymers"

Vasileios Symeonidis, George Em Karniadakis and Bruce Caswell




Abstract: Simulation studies for dilute polymeric systems are presented using the Dissipative Particle Dynamics (DPD) method. By employing two different thermostats, the velocity-Verlet and Lowe's scheme, we show that the Schmidt number (Sc) of the solvent strongly affects non-equilibrium polymeric quantities. The fractional extension of wormlike chains subjected to steady shear is obtained as a function of Sc. Poiseuille flow in microchannels for fixed polymer concentration and varying number of repeated units within a chain is simulated. The non-uniform concentration profiles and their dependence on Sc is computed. We show the effect of the bounce-forward wall boundary condition on the depletion layer thickness. A power law fit of the velocity profile in stratified Poiseuille flow in a microchannel yields wall-viscosities different from bulk values derived from uniform, steady plane Couette flow. The form of the velocity profiles indicates that the slip flow model is not useful for the conditions of these calculations.