Related papers: Modelling the ion-exchange equilibrium in nanoporo…
The replica Ornstein-Zernike equations for an electrolyte adsorbed in a charged, disordered matrix were applied to a model, where both subsystems consisted of points carrying a single (positive or negative) charge. While the system as a…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
We study the fluid inclusion of both Lennard-Jones particles and particles with competing interaction ranges --short range attractive and long range repulsive (SALR)-- in a disordered porous medium constructed as a controlled pore glass in…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
Monte Carlo simulations of a spherical macroion, surrounded by a size-asymmetric electrolyte in the primitive model, were performed. We considered 1:1 and 2:2 salts with a size ratio of 2 (i.e., with coions twice the size of counterions),…
Near-critical binary mixtures containing ionic solutes near a charged wall preferentially adsorbing one component of the solvent are studied. Within the Landau-Ginzburg approach extended to include electrostatic interactions and the…
Ionic polymer-metal composites consist in a thin film of electro-active polymers (Nafion R for example) sandwiched between two metallic electrodes. They can be used as sensors or actuators. The polymer is saturated with water, which causes…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
In this paper we propose and explore a method of analysis of the scattering experimental data for uniform liquid-like systems. In our pragmatic approach we are not trying to introduce by hands an artificial small parameter to work out a…
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
Two theory-driven models of electron ionization cross sections, the Binary-Encounter-Bethe model and the Deutsch-M\"ark model, have been design and implemented; they are intended to extend the simulation capabilities of the Geant4 toolkit.…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…