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

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.

Automated summary

A new simulation method was used to study the complex macromolecular structure of bottlebrushes, and its applicability was confirmed by comparing with experimental results. Experimental techniques such as gel permeation chromatography - multiangle laser light scattering, pulsed-field gradient spin echo nuclear magnetic resonance, and static and dynamic light scattering were used for characterization. The research findings contribute to a better understanding of the properties and behavior of bottlebrushes.