Related papers: End-effects of strongly charged polyelectrolytes -…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
We study the ionic distribution near a charged surface. A new method for performing Monte Carlo simulations in this geometry is discussed. A theory is then presented that allows us to accurately reproduce the density profiles obtained in…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
We briefly discuss our recent field-theoretic study of polyelectrolyte complexation, which occurs in solutions of two oppositely charged polyelectrolytes. Charged systems require theoretical methods beyond the mean-field (or self-consistent…
Charge and spin density distributions are studied within a nano-ring structure endowed with Rashba and Dresselhaus spin orbit coupling (SOI). For a small number of interacting electrons, in the presence of an external magnetic field, the…
The collapse of flexible polyelectrolytes in a solution of multivalent counterions is studied by means of a two state model. The states correspond to rod-like and spherically collapsed conformations respectively. We focus on the very dilute…
We investigate the effect of excluded volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core effects should be taken into account beyond standard mean…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
This paper considers the self-consistent Coulomb interaction within arrays of self-assembled InAs quantum dots (QDs) which are embedded in a pn structure. Strong emphasis is being put on the statistical occupation of the electronic QD…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
Realistic charged macromolecules are characterized by discrete (rather than homogeneous) charge distributions. We investigate the effects of surface charge discretization on the counterion distribution at the level of mean-field theory…
We study the attractive interactions between rod-like charged polymers in solution that appear in the presence of multi-valence counterions. The counterions condensed to the rods exhibit both a strong transversal polarization and a…
There is a large body of literature investigating the static and dynamic properties of polyelectrolytes due both to their widespread application in industrial processes and their ubiquitous presence in biology. Because of their highly…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
Molecular Dynamics simulations are used to study the effective interactions in charged stabilized colloidal suspensions. For not too high macroion charges and sufficiently large screening, the concept of the potential of mean force is known…
Most theoretical and simulation studies on charged particles suspensions are at infinite dilution conditions. Hence these studies have been focused on the electrolyte structure around an isolated central particle (or elctrode), where…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
The effect of hydrodynamic interactions on the free-solution electrophoresis of polyelectrolytes is investigated with coarse-grained molecular dynamics simulations. By comparing the results to simulations with switched-off hydrodynamic…
In order to better understand the collapse of polyions in poor solvent conditions the effective charge and the solvent quality of the hypothetically uncharged polymer backbone need to be known. In the present work this is achieved by…
Ewald summation is an important technique used to deal with long-range Coulomb interaction. While it is widely used in simulations of molecules and solid state materials, many important results are dispersed in literature and their…