Paper Number
SM25 

Session
Polymers Solutions, Melts and Blends

Title
Dynamics of bottlebrush polymers in dilute solution

Presentation Date and Time
October 22, 2019 (Tuesday) 4:10

Track / Room
Track 3 / Room 201

Authors (Click on name to view author profile)

1. Dutta, Sarit (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
2. Pan, Tianyuan (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
3. Wade, Matthew A. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
4. Walsh, Dylan J. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
5. Patel, Bijal B. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
6. Guironnet, Damien S. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
7. Diao, Ying (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
8. Rogers, Simon A. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
9. Sing, Charles E. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)

Author and Affiliation Lines (in printed abstract book)
Sarit Dutta, Tianyuan Pan, Matthew A. Wade, Dylan J. Walsh, Bijal B. Patel, Damien S. Guironnet, Ying Diao, Simon A. Rogers, and Charles E. Sing
Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801

Speaker / Presenter 
Dutta, Sarit

Text of Abstract
Bottlebrush polymers are a canonical example of hyperbranched polymers, characterized by a central backbone with numerous polymeric side chains grafted onto it. The presence of side chains endows the molecule with a thickness, forcing the backbone to adopt an extended conformation, resulting in a significant departure from the conformational behavior of the bare backbone. Such polymers have been studied widely in recent years for numerous applications, e.g. in photonic materials and soft elastomers. Here we present a study of bottlebrush polymer conformations in dilute solution using a combination of Brownian Dynamics and Monte Carlo simulations performed on a suitably parameterized coarse-grained bead-spring model. We present results that highlight the effects of backbone length, side chain length, and grafting density on the equilibrium static and near-equilibrium dynamic properties of bottlebrushes. We compare our simulation results with viscometric and light scattering measurements performed on well-characterized bottlebrush samples with poly(norbornene) backbone and poly(lactic acid) side chains. The simulations results are in good agreement with experimental measurements. Nevertheless, large scale simulations pose considerable computational challenge due to the large number of particles required to model a single molecule. To address this problem, we have developed a implicit side chain model of bottlebrushes based on a wormlike cylinder. Performing simulations based on a appropriately parameterized discretized version of the wormlike cylinder, we show that this model can adequately capture the large-scale conformational properties of these quantities over a wide range of side chain lengths and grafting densities.