About Molecular Simulations of Weak Polyelectrolytes in Semidilute Regime, PhD - at Faculty of Science, Charles University

Project summary:

Polyelectrolytes are polymer systems which carry ionizable units. Strong polyelectrolytes in solutions are fully ionized, but the degree of ionization of weak polyelectrolytes depends on external conditions, like pH. While the ionization behavior of weak polyelectrolytes in dilute solutions was already studied [1], the opposite is true for more concentrated solutions, i.e. the semidilute regime [2]. Semidilute polymer solutions are used in water-in-salt electrolyte based materials, where polymer chains act either as an inert carrier or even can take part in the electrochemical process. The water-in-salt systems contain low amounts of water and high amounts of salt, which makes the polymer chain properties and ionization behavior difficult to predict.

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