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Understanding and quantifying entanglement entropy is crucial to characterize the quantum behaviors that drive phenomena in a variety of systems. Rare-earth spin complexes, with their unique magnetic properties, provide fertile ground for…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
The study of the electrical double layer lies at the heart of colloidal and interfacial science. The standard mean-field Poisson-Boltzmann (PB) theory is incapable of modeling many phenomena originated from ion correlation. An important…
The solution of the Poisson--Boltzmann equation for counterions confined between two charged plates is known analytically up to a constant, namely, the ion density in the middle of the channel. This quantity is relevant also because it…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
Ionic transport within charged nanopores is commonly represented by resistor-capacitor transmission line circuits, where charging electrical double layers are modeled as capacitors, and the resistance to ionic current is modeled as…
Polyelectrolytes are commonly used to chelate multi-valent ions in aqueous solutions, playing a critical role in water softening and the prevention of mineralization. At sufficient ionic strength, ion-mediated…
We have developed a Monte Carlo simulation for ion transport in hot background gases, which is an alternative way of solving the corresponding Boltzmann equation that determines the distribution function of ions. We consider the limit of…
Distribution of a two component electrolyte mixture between the model adsorbent and a bulk aqueous electrolyte solution was studied using the replica Ornstein-Zernike theory and the grand canonical Monte Carlo method. The electrolyte…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
Electrochemical cells serve as a building block for producing and storing electrical energy from chemical reactions. The analysis of ion transport in these systems forms the foundation for understanding more complex electrochemical systems…
We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
We report an accurate Monte Carlo calculation of the phase diagram and clustering properties of the restricted primitive model with non-additive hard-sphere diameters. At high density the positively non-additive fluid shows more clustering…
The non-equilibrium steady states of a semi-infinite quasi-one-dimensional univalent binary electrolyte solution, characterised by non-vanishing electric currents, are investigated by means of Poisson-Nernst-Planck (PNP) theory. Exact…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…
We investigate transport dynamics of a single low-energy ionic impurity in a Bose-Einstein condensate. The impurity is implanted into the condensate starting from a single Rydberg excitation, which is ionized by a sequence of fast electric…
We have developed a molecular mean-field theory -- fourth-order Poisson-Nernst-Planck-Bikerman theory -- for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
The role of Coulomb interaction between the mobile particles in ionic conductors is still under debate. To clarify this aspect we perform Monte Carlo simulations on two simple lattice models (Counter Ion Model and Random Energy Model) which…