Bottlebrush polymers are a class of highly branched macromolecules that show promise for applications such as self-assembled photonic materials and tunable elastomers. However, computational studies of bottlebrush polymer solutions and melts remain challenging due to the high computational cost involved in explicitly accounting for the presence of side chains. Here, we consider a coarse-grained molecular model of bottlebrush polymers where the side chains are modeled implicitly, with the aim of expediting simulations by accessing longer length and time scales. The key ingredients of this model are the size of a coarse-grained segment and a suitably coarse-grained interaction potential between the non-bonded segments. Prior studies have not focused on developing explicit forms of such potentials, instead, relying on scaling arguments to model non-bonded interactions. Here, we show how to systematically calculate an interaction potential between the coarse-grained segments of bottlebrush from finer grained explicit side chain models using Monte Carlo and Brownian dynamics and then incorporate it into an implicit side chain model. We compare the predictions from our coarse-grained implicit side chain model with those obtained from models with explicit side chains in terms of the potential of mean force, the osmotic second virial coefficient, and the interpenetration function, highlighting the range of applicability and limitations of the coarse-grained representation. Although presented in the context of homopolymer bottlebrushes in athermal solvents, our proposed method can be extended to other solvent conditions as well as to different monomer chemistries. We expect that our implicit side chain model will prove useful for accelerating large-scale simulations of bottlebrush solutions and assembly.
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7 January 2022
Research Article|
January 03 2022
Interaction potential for coarse-grained models of bottlebrush polymers
Special Collection:
2021 JCP Emerging Investigators Special Collection
Tianyuan Pan
;
Tianyuan Pan
1
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign
, 1304 W. Green Street, Urbana, Illinois 61801, USA
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Sarit Dutta
;
Sarit Dutta
2
Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign
, 600 S. Mathews Avenue, Urbana, Illinois 61801, USA
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Charles E. Sing
Charles E. Sing
a)
2
Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign
, 600 S. Mathews Avenue, Urbana, Illinois 61801, USA
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the 2021 JCP Emerging Investigators Special Collection.
J. Chem. Phys. 156, 014903 (2022)
Article history
Received:
October 25 2021
Accepted:
December 10 2021
Citation
Tianyuan Pan, Sarit Dutta, Charles E. Sing; Interaction potential for coarse-grained models of bottlebrush polymers. J. Chem. Phys. 7 January 2022; 156 (1): 014903. https://doi.org/10.1063/5.0076507
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