Physchem.cz

The relationship between ionization and morphology in weak polyelectrolyte systems is complex and is influenced by external conditions such as pH, ionic strength, and polymer concentration. While extensive studies have clarified the behavior of weak polyelectrolytes in dilute solutions, understanding their characteristics in the semidilute and concentrated regimes remains an unexplored gap in current research. The aim of this work is to contribute to the understanding of this under-researched area using molecular simulations.
This work will focus on the study of the behavior of weak polyelectrolyte systems in relation to pH, ionic strength, and polymer architecture. The results will be analysis of the scaling of polymer chain size with concentration and degree of ionization at given pH and ionic strength. These results will be compared with findings from scattering methods and theoretical predictions from scaling theories.
In this work, we will use Monte Carlo simulations, Molecular dynamics, and Reaction ensemble methods. If interested, the student will also have the opportunity to actively contribute to the development of the methodologies used.