Atoms and springs : on the development and use of models to study polymer behavior
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Authors
Setaro, Angelo C.
Issue Date
2020-05
Type
Electronic thesis
Thesis
Thesis
Language
ENG
Keywords
Chemical engineering
Alternative Title
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.
Description
May 2020
School of Engineering
School of Engineering
Full Citation
Publisher
Rensselaer Polytechnic Institute, Troy, NY