(376br) Studying Shape-Dependence of Structural Conformations for Coarse-Grained Thermo-Sensitive Bottle-Brush Polymer Models

Thermo-responsive polymers are a class of “smart” materials that show the ability to respond to a change in surrounding temperature. This has attracted much scientific interest for biomedical applications including drug delivery, tissue engineering, and gene delivery. In recent years, significant efforts have been made to develop coarse-grained (CG) models to facilitate the modeling of systems with larger length-scales (~𝝁m) for longer time-scales (~𝝁s). In the present study, we have employed CG model of poly(N-isopropylacrylamide) (PNIPAM) to study its bottlebrushes with different shapes. Effect of the shape, backbone length, and grafting density of the side-chains on the conformations of individual side-chain and backbone have been studied. Coarse-grained MD simulations were performed below (290 K) and above (320 K) the lower critical solution temperature (LCST) of PNIPAM in an aqueous medium. The CG MD simulation trajectories were analyzed for radius of gyration of BBPs and individual chains.