Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session Z32: Polymer Structure, Morphology, and Self-Assembly
11:30 AM–2:18 PM,
Friday, March 8, 2024
Room: 102D
Sponsoring
Unit:
DPOLY
Chair: Joshua Lequieu, Drexel University
Abstract: Z32.00004 : Coarse-grained models of bottlebrush polymers from solutions to melts using a wormlike cylinder model*
12:06 PM–12:18 PM
Presenter:
Haisu Kang
(University of Illinois at Urbana-Champaign)
Authors:
Haisu Kang
(University of Illinois at Urbana-Champaign)
Charles E Sing
(University of Illinois at Urbana-Champaign)
In this study, we expanded the capability of the ISC model to include concentrated solution and melts. First, we show how to adapt the ISC model to semidilute conditions by introducing a concentration-dependent persistence length. We designed a scaling model to parameterize the interaction potential and model parameters, which can be incorporated into molecular dynamics simulations to observe concentration-dependent self-assembly of block bottlebrush polymers. Structural factors and the estimated length scales from the semidilute ISC model are consistent with self-assembly as a function of concentration in experiment. We also consider the limit of the concentrated bottlebrush melts, where we mapped an ISC model of bottlebrush melts from single-chain mean-field (SCMF) simulations. The resulting ISC model was again modeled as a flexible WLCy as a function of different architectures. We describe how the interaction potential is derived in this ISC melts model using structural information.
*This work was supported by National Science Foundation under DMREF Award number DMR-2119172.
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