Conformation and Ionization Behavior of Charge-Regulating Polyelectrolyte Brushes in a Poor Solvent
Yuan J. Wang Y.
23 September 2021American Chemical Society
Journal of Physical Chemistry B
2021#125Issue 3710589 - 10596 pp.
Understanding the structural response of weak polyelectrolyte brushes upon external stimuli is crucial for their applications ranging from modifying surface properties to the development of smart and intelligent materials. In this work, coarse-grained molecular dynamics simulations were carried out to investigate the conformation and ionization behavior of charge-regulating polyelectrolyte brushes under poor solvent conditions, using an implicit solvent model. The results show that, while the thickness of a sparse polyelectrolyte brush shows a similar behavior to that of a single chain, namely, a monotonic change as a function of solvent quality (modeled by an effective segment-segment attraction strength parameter) and solution pH, a dense polyelectrolyte brush exhibits more complex behavior. An unexpected reexpansion is observed when the effective segment-segment attraction strength is further increased, especially in the case of a high pH. In the latter case, strong attraction in polymer segments promotes the formation of large, interchain, cylindrical aggregates, leading to an increase in brush thickness.
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School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai, 200240, China
Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, 53 Kabanbay Batyr Avenue, Nur-Sultan, 010000, Kazakhstan
Laboratory of Computational Materials Science for Energy Applications, Center for Energy and Advanced Materials Science, National Laboratory Astana, 53 Kabanbay Batyr Avenue, Nur-Sultan, 010000, Kazakhstan
School of Physics and Astronomy
Department of Chemical and Materials Engineering
Laboratory of Computational Materials Science for Energy Applications
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