Structural and dynamical properties for confined polymers undergoing planar Poiseuille flow

The authors present the results from nonequilibrium molecular dynamics simulations for the structural and dynamical properties of highly confined linear polymer fluids undergoing planar Poiseuille flow. They study systems confined within pores of several atomic diameters in width and investigate the dependence of the density profiles, the mean squared radius of gyration, the mean squared end-to-end distance, streaming velocity, strain rate, shear stress, and streaming angular velocity as functions of average fluid density and chain length. Their simulation results show that, sufficiently far from the walls, the radius of gyration for molecules under shear in the middle of the pore follows the power law Rg=ANbv, where Nb is the number of bonds and the exponent has a value of 0.5 which resembles the value for a homogeneous equilibrium fluid. Under the conditions simulated, the authors find the onset of flat velocity profiles but with very little wall slippage. These flat profiles are most likely due to the restricted layering of the fluid into just one or two molecular layers for narrow pore widths compared to chain length, rather than typical plug-flow conditions. The angular velocity is shown to be proportional to half the strain rate in the pore interior when the chain length is sufficiently small compared to the pore width, consistent with the behavior for homogeneous fluids in the linear regime.