Related papers: Interaction between random heterogeneously charged…
We study the nonlinear electrostatic response of electrolyte-filled, hollow charged nanoparticles, modeled as nanocapacitors with finite wall thickness and curved geometry.
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…
The mutual entropic depletion force felt by two solute "big" hard spheres immersed in a binary mixture solvent of nonadditive "small" hard spheres is calculated as a function of the surface-to-surface distance by means of canonical Monte…
We implement a comprehensive simulation of photon surface interactions using a Monte Carlo approach. This is effective in simulating the interaction of light with telescope mirrors and lenses. We use a full electromagnetic solution to…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
The role of electrostatics on the interfacial properties of polyelectrolyte microgels has been discussed controversially in the literature. It is not yet clear if, or how, Coulomb interactions affect their behavior under interfacial…
We explore interactions between equally charged surfaces, in the presence of simple salt and either neutral or monovalently charged polyampholytes. We consider the possibility of using these charged polymers as crude models of ion clusters.…
Monte Carlo simulations were employed to study two negative rods confined between two parallel plates. The system is immersed in a 1-1 restricted primitive model electrolyte. Ion distributions and forces per unit of area (pressures) on rods…
The interplay between electrostatic interactions and orientational correlations is studied for a model system of charged rods positioned on a chain, using Monte Carlo simulation techniques. It is shown that the coupling brings about the…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
We present new method for studying the equilibrium properties of interacting fluids in an arbitrary external filed. The method is valid in any dimension and it yields an exact results in one dimension. Using this approach, we derive a…
In this $\ll$ contribution we address the question to what extent surface charges affect contact-mode scanning force microscopy measurements. % We therefore designed samples where we could generate localized electric field distributions…
We study the modification to the energy level shifts of an atom induced by the quenched monopolar charge disorder inside the bulk of neighboring dielectric slabs as well as their surfaces. By assuming that the charge disorder follows…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We study the asymptotic long-range behavior of the time-dependent correlation function of the surface charge density induced on the interface between two media of distinct dielectric functions which are in thermal equilibrium with one…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…