Bottlebrush polymers are a class of macromolecules consisting of linear backbones with densely grafted side-chains. The steric repulsion between these side-chains give rise to interesting equilibrium and dynamic properties in solution, as they serve to both stiffen the molecular contour and suppress molecular entanglements. However, it remains difficult to model these molecules, due to the challenge of accounting for the many side-chain degrees of freedom in an efficient way. Our group has recently developed a coarse-graining scheme that maps from an 'explicit side-chain' representation that can capture the behavior of single bottlebrush molecules in solution to an 'implicit side-chain' representation that relies on parameterizing a wormlike cylinder model to match with dilute solution conformations. We show how this model is developed, and can be used to model the molecular assembly of block bottlebrush molecules in a way that is consistent with experimental measurements of block bottlebrush phase behavior.

Coarse-grained models for block bottlebrush self-assembly

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ACS Fall 2022

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