Bridging Simulation Length Scales of Bottlebrush PolymersUsing a Wormlike Cylinder Model

Bottlebrush polymers, formed from a linear backbone polymer with a high density of grafted side chains, are functional macromolecules useful in molecular assembly and responsive materials due to their unique physical properties. Interactions between the side chains stiffen the molecular backbone and imbue it with a molecular dimension beyond simply the polymer length, drastically altering dynamic relaxation and intrapolymer interactions. Simulation prediction of these material properties remains a challenge, however, because they specifically depend on side chain degrees of freedom that are computationally expensive to model. In this work, we use the wormlike cylinder framework to systematically map molecular features from a single-molecule hybrid Brownian dynamics and Monte Carlo (BD/MC) simulation with explicit side chains to a simple touched-bead polymer model. We use static properties from the explicit side chain simulations such as end-to-end distance and radius of gyration to parameterize the wormli...