This article recapitulates the state of the art regarding simulations of ionization equilibria of
weak polyelectrolyte solutions and gels. We start out by reviewing the essential …

We developed a new method for coarse-grained simulations of acid–base equilibria in a
system coupled to a reservoir at a given pH and concentration of added salt, that we term the …

In this work we study the titration behavior of weak polyelectrolytes by computer simulations.
We analyze the local pH near the chains at various conditions and provide molecular-level …

This article reviews the state of the art of the studies on charge regulation (CR) effects in
flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of …

The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to
charged nanoparticles and membranes, depends on the local dissociation equilibrium of …

Complex formation between a weak flexible polyelectrolyte chain and one positively
charged nanoparticle in presence of explicit counterions and salt particles is investigated …

In this study, we investigated the effect of pH on single weak acidic polyelectrolyte microgels
under salt-free conditions with (i) varying microgel concentration,(ii) varying content of acidic …

The complexation between a charged nanoparticle and an oppositely charged linear
polyelectrolyte is studied using coarse-grained Semi-Grand Canonical Monte Carlo …

We model a process of seawater desalination that employs compression of a weak
polyelectrolyte hydrogel as the drawing force for ion transfer. We model seawater as an …

In this work, a quantitative comparison between experimental swelling data of thermo-
sensitive microgels and computer simulation results obtained from a coarse-grained model …