Related papers: Charge regulation and local dielectric function in…
A solid ionic conductor with cation conductivity in the interelectrode region is studied. Due to their large size, the anions are considered fixed and form a homogeneous neutralizing electric background. The model can be used to describe…
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…
Ferroelectric order in polar liquids has been observed in numerical simulations and liquid-crystal experiments. In mean-field frameworks, this behavior is associated to sample-shape dependent, surface contribution to the free energy. This…
Binding and phase behavior of oppositely charged polyelectrolytes and surfactants were studied in aqueous bulk solutions and at air-water interfaces. In particular, we have investigated the polyanion poly(sodium 4-styrenesulfonate) (NaPSS)…
We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…
When electrolyte solutions are confined in micro- and nanochannels their conductivity is significantly different from those in a bulk phase. Here we revisit the theory of this phenomenon by focusing attention on the reduction in the ion…
We present a theoretical description of the effect of polyvalent ions on the interaction between titratable macro-ions. The model system consists of two point-like macro-ions with dissociable sites, immersed in an asymmetric ionic mixture…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled 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 electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water…
It is well established that when multivalent counterions or salts are added to a solution of highly-charged polyelectrolytes (PEs), correlation effects can cause charge inversion of the PE, leading to electrophoretic mobility (EM) reversal.…
We study the bending rigidity of highly charged stiff polyelectrolytes, for both a single chain and many chains forming a bundle. A theory is developed to account for the interplay between competitive binding of counterions and charge…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
The influence of ions on the bulk phase behavior of binary liquid mixtures acting as their solvents and on the corresponding interfacial structures close to a planar wall is investigated by means of density functional theory based on local…
Studies of charge-charge (ion-ion, ion-electron, and electron-electron) coupling properties for ion impurities in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential without…
Formation of localized impurity levels within the band gap in bigraphene under applied electric field is considered and the conditions for their collectivization at finite impurity concentration are established. It is shown that a…
The number of precise conductance measurements in nanopores is quickly growing. In order to clarify the dominant mechanisms at play and facilitate the characterization of such systems for which there is still no clear consensus, we propose…
Polyelectrolyte gels are a very attractive class of actuation materials with remarkable electronic and mechanical properties with a great similarity to biological contractile tissues. They consist of a polymer network with ionizable groups…
We have studied the electrostatic screening effect of NaCl solutions on the interactions between anionic lipid bilayers in the fluid lamellar phase using a Poisson-Boltzmann based mean-field approach with constant charge and constant…
The experimentally observed swelling and collapse response of weakly charged polymers to the addition of specific salts displays quite convoluted behavior that is not easy to categorize. Here we use a minimalistic implicit solvent /…