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Confronting grand canonical titration Monte Carlo simulations (MC) with recently published titration and charge reversal (CR) experiments on silica surfaces by Dove et al. and van der Heyden it et al, we show that ion-ion correlations…

Effects of size and charge asymmetry between oppositely charged ions or particles on spatial inhomogeneities are studied for a large range of charge and size ratios. We perform a stability analysis of the primitive model (PM) of ionic…

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

We investigate the PDE system resulting from even electromechanical coupling in elastomers. Assuming a periodic microstructure and a periodic distribution of micro-charges of a prescribed order, we derive the homogenized system. The results…

The structures of dilute electrolyte solutions close to non-uniformly charged planar substrates are systematically studied within the entire spectrum of microscopic to macroscopic length scales by means of a unified classical density…

Mobile charge in an electrolytic solution can in principle be represented as the divergence of ionic polarization. After adding explicit solvent polarization a finite volume of electrolyte can then be treated as a composite non-uniform…

Image charge effect is a fundamental problem in electrostatics. However, a proper treatment at the continuum level for many-ion systems, such as electrolyte solutions or ionic liquids, remains an open theoretical question. Here, we…

A new, sensitive method allows one to search for the enhancement of events with nearly equal-sized fragments as predicted by theoretical calculations based on volume or surface instabilities. Simulations have been performed to investigate…

Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…

Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…

We consider the problem of sliding motion of a charge-density-wave subject to static disorder within an elastic medium model. Starting with a field-theoretical formulation, which allows exact disorder averaging, we propose a self-consistent…

When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…

A simple similarity has been proposed for kinetic (e.g., particle-in-cell) simulations of plasma transport that can effectively address the longstanding challenge of reconciling the tiny Debye length with the vast system size. This applies…

A coarse-grained description of the restricted primitive model is considered in terms of the local charge- and number-density fields. Exact reduction to a one-field theory is derived, and exact expressions for the number-density correlation…

We present an exact field-theoretic formulation for a fluctuating, generally asymmetric, salt density in the presence of a charged plate. The non-linear Poisson-Boltzmann equation is obtained as the saddle-point of our field theory action.…

Solid polymer electrolytes are considered a promising alternative to traditional liquid electrolytes in energy storage applications because of their good mechanical properties, and excellent thermal and chemical stability. A gap, however,…

Three analytic results are proposed for a linear form of the modified Poisson-Boltzmann equation in the theory of bulk electrolytes. Comparison is also made with the mean spherical approximation results. The linear theories predict a…

The interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has…

Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel…

Electric field dynamics at a positive ion imbedded in an electron gas is considered using a semiclassical description. The dependence of the field autocorrelation function on charge number is studied for strong ion-electron coupling via MD…