Related papers: Modelling the ion-exchange equilibrium in nanoporo…
The interaction between water and ions within droplets plays a key role in the chemical reactivity of atmospheric and man-made aerosols. Here we report direct computational evidence that in supercooled aqueous nanodroplets a lower density…
We study the electron dynamics at a monocrystalline Pd(111) surface with stepped vicinal nanostructures modeled in a simple Kronig-Penney scheme. The unoccupied bands of the surface are resonantly excited \textit{via} the resonant charge…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…
The properties of a system of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion are investigated. In the mean-field approximation without Coulomb interaction, the system…
The response of liquid xenon to various types of ionizing radiation has been extensively studied theoretically and experimentally. Recent progress in direct detection dark matter experiments highlights the significance of composite events,…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
We present a mesoscopic model for thermoelectric phenomena in terms of an interacting particle system, a lattice electron gas dynamics that is a suitable extension of the standard simple exclusion process. We concentrate on electronic heat…
We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter…
We study the selective adsorption of various cations into a layered slit system using grand canonical Monte Carlo simulations. The slit system is formed by a series of negatively charged membranes. The electrolyte contains two kinds of…
Transport of water through ion-exchange membranes is of importance both for electrodialysis (ED) and reverse electrodialysis (RED). In this work, we extend our previous theory [J. Membrane Sci., 510, (2016) 370-381] and include water…
In 1987, Liechtenstein et al. came up with the idea to formulate the problem of interatomic exchange interactions, which would describe the energy change caused by the infinitesimal rotations of spins, in terms of the magnetic…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilizes an expanded ensemble in which the insertion and deletion of large particles…
Integral equation theories (IETs) based on the Ornstein-Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no…
The article explores the ion flux response of a capacitor configuration to an alternating voltage. The model system comprises a symmetric binary electrolyte confined between plan-parallel capacitor plates. The AC response is investigated…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
A variational theory is developed to study electrolyte solutions, composed of interacting point-like ions in a solvent, in the presence of dielectric discontinuities and charges at the boundaries. Three important and non-linear…
A model for the current-voltage characteristic of the junction between an Ion-Sensitive-Membrane and an electrolyte solution is derived and compared with numerical simulations of the Poisson-Nernst-Planck model for ion transport. The…