Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering.

ABSTRACT: The chemical feedback between building blocks in templated polymerization of diblock copolymers and their consecutive micellization was studied for the first time by means of coarse-grained molecular dynamics simulations. Using a stochastic polymerization model, we were able to reproduce the experimental findings on the effect of chemical feedback on the polymerization rates at low and high solution concentrations. The size and shape of micelles were computed using a newly developed software in Python conjugated with graph theory. In full agreement with the experiments, our simulations revealed that micelles formed by the templated micellization are more spherical and have a lower radius of gyration than those formed by the traditional two-step micellization method. The advantage of molecu

SUBMITTER: Gioldasis C 

PROVIDER: S-EPMC10383549 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature