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 …

The ionization degree, charge density, and conformation of weak polyelectrolytes can be
adjusted through adjusting the pH and ionic strength stimuli. Such polymers thus offer a …

We use particle-based, coarse-grained simulations to study the influence of divalent
counterions on a weak polyelectrolyte brush. Our simulations show a profound influence of …

The effect of various seawater electrolytes on the zeta potential and viscosity of silica
suspensions has been studied as a function of electrolyte concentration, pH, flocculant and …

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

The reaction ensemble and the constant pH method are well-known chemical equilibrium
approaches to simulate protonation and deprotonation reactions in classical molecular …

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 used Langevin dynamics simulations to study coarse-grained knotted copolyelectrolytes,
composed by a neutral and a charged segment, in solutions of different salt concentrations …

Multicoated magnetite (Fe3O4) magnetic nanoparticles (MNPs) with polyacrylic acid (PAA)
as a terminal hydrophilic ligand were synthesized and examined for use as a draw solution …