Gioldasis, C.; Gkamas, A.; Moultos, O.; Vlahos, C.H. Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering. Polymers2023, 15, 3024.
Gioldasis, C.; Gkamas, A.; Moultos, O.; Vlahos, C.H. Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering. Polymers 2023, 15, 3024.
Gioldasis, C.; Gkamas, A.; Moultos, O.; Vlahos, C.H. Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering. Polymers2023, 15, 3024.
Gioldasis, C.; Gkamas, A.; Moultos, O.; Vlahos, C.H. Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering. Polymers 2023, 15, 3024.
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 development 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 lower radius of gyration than those formed by the traditional two-step micellization method. Understanding the underlying mechanisms in templated reaction/assembly of polymers will help for rational design of new synthetic supramolecular materials.
Keywords
Molecular Dynamics; polyelectrolytes; polymerization; self-assembly; graph theory
Subject
Chemistry and Materials Science, Polymers and Plastics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
