Related papers: Dressed Counterions: Poly- and monovalent ions at …
We calculate the ion distributions around an interface in fluid mixtures of highly polar and less polar fluids (water and oil) for two and three ion species. We take into account the solvation and image interactions between ions and…
Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and…
We explore structural correlations of strongly asymmetric mixtures of binary charged colloids within the primitive model of electrolytes considering large charge and size ratios of 10 and higher. Using computer simulations with explicit…
Understanding the effect of inhomogeneity on the charge regulation and dielectric properties, and how it depends on the conformational characteristics of the macromolecules is a long-standing problem. In order to address this problem, we…
The counterion-condensation transition at charged cylinders is studied using Monte-Carlo simulation methods. Employing logarithmically rescaled radial coordinates, large system sizes are tractable and the critical behavior is determined by…
By decomposing the Coulomb interaction into a long distance component appropriate for mean-field theory, and a nonmean-field short distance component, we compute the counterion density near a charged surface for all values of the counterion…
A simple model is presented to calculate the potential of mean force between a polyion and a multivalent counterion inside a polyelectrolite solution. We find that under certain conditions the electrostatic interactions can lead to a strong…
The transport and dispersion of multiple species of charged ions are central to many biological and physical processes, including electrokinetic ion separation. However, most theoretical studies of dispersion in channels have focused on…
The effects of image charges (i.e., induced surface charges of polarization) in spherical geometry and their implication for charged colloidal systems are investigated. We study analytically and exactly a single microion interacting with a…
We present a theory of effective electrostatic interactions in polydisperse suspensions of charged macroions, generalizing to mixtures a theory previously developed for monodisperse suspensions. Combining linear response theory with a…
Charge-stabilized colloidal suspensions display a rich variety of microstructural and thermodynamic properties, which are determined by electro-steric interactions between all ionic species. The large size asymmetry between molecular-scale…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…
We present a novel microfield approach for studying the dependence of the orientational polarization of the water in aqueous electrolyte solutions upon the salt concentration and temperature. The model takes into account the orientation of…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
Charge regulation is a fundamental mechanism in most chemical, geochemical, and biochemical systems. Various minerals surfaces and proteins are well-known to change their charge state as a function of the activity of the hydronium ions,…
Adsorption of multivalent counterions on the charged surface of a macroion is known to lead to inversion of the macroion charge due to the strong lateral correlations of counterions. We consider a nontrivial role of the excluded volume of…
Confronting grand canonical titration Monte Carlo simulations (MC) with recently published titration and charge reversal (CR) experiments on silica surfaces by Dove et al. and van der Heyden it et al, we show that ion-ion correlations…
Charged rod-like polymers are not able to bind all their neutralizing counter-ions: a fraction of them evaporates while the others are said to be condensed. We study here counter-ion condensation and its ramifications, both numerically by…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…