The structure and dynamics of bottlebrushes: Simulation and experimental studies combined

W Raj and K Halagan and S Kadlubowski and P Maczugowska and K Szutkowski and JL Jung and J Pietrasik and S Jurga and A Sikorski, POLYMER, 261, 125409 (2022).

DOI: 10.1016/j.polymer.2022.125409

Bottlebrushes are complex macromolecular structures composed of polymer chains densely tethered to another polymer chain via a stable covalent bond linkage. Although numerous experimental techniques have been successfully applied for the characterization of bottlebrush polymers, some parameters still cannot be deter-mined. Herein new simulation method using a dedicated machine was used to confront its applicability for complex macromolecules simulations. The bottlebrushes were synthesized by atom transfer radical polymeri-zation (ATRP) with varied degree of polymerization (N) of the side chains, poly(methyl methacrylate) (PMMA). Poly(2-(2-bromoisobutyryloxy)ethyl methacrylate) (PBiBEM) was used as macroinitiator with a degree of polymerization Nbb = 102. Degree of polymerization of side chains (Nsc) changed from 28 to 113. The bottle -brushes were characterized by Gel Permeation Chromatography - Multiangle Laser Light Scattering (GPC-MALLS), Pulsed- field Gradient Spin Echo Nuclear Magnetic Resonance (PGSE NMR), and combined Static and Dynamic Light Scattering methods (SLS-DLS). A novel calculation strategy via the Monte Carlo-class Dynamic Lattice Liquid (DLL) algorithm executed on a dedicated machine ARUZ was applied for theoretical studies. The experimental values concerning the scaling behavior of polymer size and dynamics were compared and con-fronted with simulation results.

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