Precision of Architecture-Controlled Bottlebrush Polymer Synthesis: A Monte Carlo Analysis

• DOI: 10.1021/acs.macromol.2c01835
• Publication Date: 2022-12-01T20:27:00Z
• Authors: Yash Laxman Kamble; Dylan J. Walsh; Damien Guironnet
• Keywords: Dispersity; Polymer architecture

Bottlebrush polymers are large macromolecules with a high density of brushes grafted onto central backbone. Recent experimental work has seen the expansion these polymer architectures beyond cylinders. Herein we develop Monte Carlo (MC) method to explore precision which noncylindrical materials can be produced and look generate design rules for synthesis materials. The computational captures stochasticity polymerization methods generates ensembles bottlebrush using various synthetic parameters like brush dispersity, backbone rate polymerization. For each cases studied, three independent descriptors (two them describing geometrical aspect one variance in lengths) were evaluated. highlights varying tolerance conversion as function target architecture need low (<1.2) narrow dispersity get highest control polymers. Furthermore, MC is utilized draw comparisons between different methodologies control. visualization developed provides new way characterize architecture-controlled that complementary traditional characterization techniques.