The Polymer Society of Korea

Abstract

Effective drug delivery systems require high-payload capacity and long circulation times to maximize therapeutic efficacy while minimizing side effects. Bottlebrush polymers offer promising solutions through their tunable architecture—backbone length, grafting density, and side chain composition, enabling stable micelle formation. However, this architectural flexibility introduces complex structure-property relationships that are difficult to predict and optimize through experimental approaches alone. To address this challenge, we performed coarse-grained molecular dynamics simulations investigating how structural parameters affect micelle properties across varying concentrations. We systematically evaluated three systems: pure bottlebrush micelles, blends with amphiphilic linear block copolymers, and core-shell bottlebrushes incorporating the copolymer as side chains.