Radiation Scattering by Dilute Polymer Solutions in Shear Flow: An Example of Mesoscale Modeling and Brownian Dynamics Simulation

Abstract

The intention of the paper is to illustrate the ability of the Brownian dynamics simulation technique applied to mesoscale polymer models in order to reproduce light scattering experiments of dilute polymer solution under flow. After suitable parameterization of a real polymeric system, polystyrene solved in a oligostyrene/toluene mixture at 299 K (good solvent conditions), a bead-spring model of the polymer chain is built and used to generate molecular trajectories on a computer. Such trajectories will capture the deformational and orientational processes experienced by the real polymer chain under flow. Then, from the set of molecular conformations generated, several polymer properties as well as typical scattering patterns can be reproduced quite accurately. FENE springs were used and excluded volume and non-preaveraging hydrodynamic interaction were taken into account in order to build a chain model as realistic as needed.

Keywords

• brownian dynamics
• bead-spring model
• shear flow
• light scattering