Direct modeling of flow of FENE fluids

Abstract

Direct simulations of macromolecular fluids are carried out for flows between parallel plates and in expanding and contracting channels. The macromolecules are modeled as FENE dumbbells with soft disks or Lennard-Jones dumbbell-dumbbell interactions. The results are presented in terms of profiles and contour plots of velocity, pressure, temperature, density, and flow fields. In addition the data for potential energy, shear stress, and the normal components of the stress tensor are collected. In general, an excellent agreement is found between the simulated profiles and the well-known flow structures, such as flow separation and formation of viscous eddies, indicating that micro-hydrodynamics is a viable tool in linking macroscopic phenomena with the underlying physical mechanisms. The simulations are performed in the Newtonian regime, for medium-size systems comprising up to 3888 dumbbells. This number is sufficiently large to control boundary and particle number effects. The flow is induced by gravity. The traditional stochastic (thermal) and periodic boundary conditions are employed. Also, diffusive boundary conditions, which could include a stagnant fluid layer and repulsive potential walls, are developed. The scaling problems, which are related to the application of a large external force in a microscopic system (of the size of the order 100 A), result in extreme pressure and temperature gradients. In addition, the viscosity and thermal conductivity coefficients obtained from velocity and temperature profiles of the channel flow are presented. These results are confirmed independently from modeling of Couette flow by the SLLOD equations of motion and from the Evans algorithm for thermal conductivity.