Increasing development and synthesis of shape-controlled polymeric materials require the establishment of structure-function relationships with accurate characterization of the polymer. A Monte Carlo model was developed for simulating the synthesis of architecture-controlled bottlebrush polymers and visualizing the precision achieved in various synthesis methodologies. Herein, I studied the effect of various synthetic parameters on the precision of architecture-controlled bottlebrush synthesis. The simulation was used to generate individual bottlebrush polymers with unique architectures and average profiles resembling that of the targeted design. Each of these macromolecules generated by the model were parameterized using three independent descriptors (two of them describing the geometrical aspect of the macromolecules and one for its surface roughness). These three parameters were then plotted against each other to provide a visualization of the precision the synthesis. The evolution of the spread of these molecular parameters as a function of the synthetic parameters provide an effective tool to understand the effect of the individual synthetic parameters on the precision of the architecture-controlled bottlebrush synthesis. We show that such a visualization provided by the model can overcome the limitations offered by the traditional characterization techniques for understanding the precision achieved by architecture-controlled bottlebrush polymer synthesis.

Precision in architecture-controlled bottlebrush polymers synthesis: A Monte Carlo analysis

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