Related papers: Polyelectrolytes in Multivalent Salt Solutions und…
Mapping the electrostatic potential (ESP) distribution around ions in electrolyte solution is crucial for the establishment of a microscopic understanding of electrolyte solution properties. For solutions in the bulk phase, it has not been…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
The elusive presence of an anomalously increasing screening length at high ionic concentrations hampers a complete picture of interactions in electrolytes. Theories which extend the diluted Debye-Huckel framework to higher concentrations…
We report a systematic study of the dynamics of chain formation in electrorheological (ER) fluids using Brownian Dynamics simulations. The parameters of the system such as applied electric field, polarizability, dipole moment, friction…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening parameter, we map the data for systems…
We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to…
In conventional ferroelectrics the electric dipoles are generated by off-center displacements of ions. In recent years, a new type of so-called electronic ferroelectrics has attracted great attention, where the polarization is driven by…
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…
Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li or Na based salts, with the same anion as…
We applied the mean-field approach to a columnar bundle assembled by the parallel arrangement of stiff polyelectrolyte rods in a salt bath. The electrostatic potential can be divided into two regions: inside the bundle for condensed…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using mean-field approach accounting for solvent polarization and non-uniform size effect. Applying a…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…
Electrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent coupling, give rise to complex behavior,…
A robust non-Newtonian fluid model of dilute polyelectrolyte solutions is derived from kinetic theory arguments. Polyelectrolyte molecules are modeled as finitely elongated nonlinear elastic dumbbells, where effective charges (interacting…
By molecular dynamics simulation, we study the charge inversion phenomenon of a rod macroion in the presence of polyelectrolyte counterions. We simulate electrophoresis of the macroion under an applied electric field. When both counterions…