Atoms and springs : on the development and use of models to study polymer behavior

Abstract

In this work, we continue the long tradition of modeling polymers under a variety of circumstances using a number of tools. More specifically, we use kinetic theory, Brownian dynamics and molecular dynamics in order to study a number of polymer systems. First, we develop a kinetic theory for a dumbbell bead spring in order to describe the non-monotonic migration of flexible polyelectrolytes in a combination of electric field and fluid flow. By confirming our kinetic theory with Brownian dynamics simulations, we were able to develop a simple close formed expression that predicted the amount of migration as well as a number of related observables. Further, our theory yielded insight to the mechanism that undergirds the migration itself and can be used to guide development of new microfluidic devices.