Copolymers consisting of hydrophilic and hydrophobic monomer units with well-designed compositional distributions like block, gradient or block-gradient structures are important in e.g. drug/gene delivery and (bio)compatibilization. Monomer sequences of individual chains can be visualized with a matrix-based kinetic Monte Carlo (kMC) modeling tool which uses kinetic parameters tuned based on average experimental data.1-3 The average structural or compositional deviation (&lt;SD&gt;) of a synthesized copolymer from a theoretical copolymer molecule with a pre-designed targeted compositional distribution can thus be quantified. In this work,1 kMC simulations are used to characterize copolymer sequences of copolymers prepared by living cationic ring-opening polymerization (CROP) of 2-methyl-2-oxazoline (MeOx) and 2-phenyl-2-oxazoline (PhOx). The copolymer species are divided into populations of non-side reacted target chains, and linear and branched side products. Linear side products show a higher &lt;SD&gt; when compared to branched side products. Di-block copolymers most closely resemble the ideal structures, benefiting from a semi-batch procedure that reduces the total contribution of chain transfer to monomer side reactions resulting in a smoother transition of linear side-products into the structurally lower deviated branched side-products.

Identifying optimal synthesis protocols via the in silico characterization of (a)symmetric block and gradient copolymers with linear and branched chains

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ACS Fall 2022

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