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Interactive Molecular Model Assembly with 3D Printing

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Interaction potential for coarse-grained models of bottlebrush polymers.

Tianyuan Pan¹, Sarit Dutta², Charles E Sing²

¹Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, 1304 W. Green Street, Urbana, Illinois 61801, USA.

The Journal of Chemical Physics

|January 9, 2022

Summary

We developed a coarse-grained model for bottlebrush polymers, simplifying simulations by implicitly representing side chains. This approach accelerates computational studies of polymer solutions and materials assembly.

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Area of Science:

Polymer Science
Computational Chemistry
Materials Science

Background:

Bottlebrush polymers are complex macromolecules with potential in advanced materials.
Simulating these polymers is computationally intensive due to explicit side chain modeling.
Existing models often rely on scaling arguments for interactions, lacking systematic development.

Purpose of the Study:

To develop a coarse-grained molecular model for bottlebrush polymers with implicit side chains.
To enable faster simulations by accessing longer length and time scales.
To systematically derive coarse-grained interaction potentials from finer-grained models.

Main Methods:

Developed a coarse-grained model representing bottlebrush polymers with implicit side chains.
Systematically calculated coarse-grained interaction potentials using Monte Carlo and Brownian dynamics simulations.
Validated the model by comparing its predictions (potential of mean force, osmotic second virial coefficient, interpenetration function) against explicit side chain models.

Main Results:

Successfully incorporated a systematically calculated interaction potential into the implicit side chain model.
Demonstrated the model's ability to reproduce key properties compared to explicit side chain simulations.
Highlighted the range of applicability and limitations of the coarse-grained representation.

Conclusions:

The proposed implicit side chain model significantly accelerates simulations of bottlebrush polymers.
This method is adaptable to various solvent conditions and monomer chemistries.
The model is expected to be valuable for large-scale simulations of bottlebrush solutions and self-assembly.