Related papers: Charge Renormalization and Charge Oscillation in A…
Electrostatic interactions between point charges embedded into interfaces separating dielectric media are omnipresent in soft matter systems and often control their stability. Such interactions are typically complicated and do not resemble…
The subtle interplay of band topology and symmetry broken phase, induced by electron correlations, has immense contemporary relevance and potentially offers novel physical insights. Here, we demonstrate charge density wave (CDW) in bulk…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
We investigate end-effects in the ion distribution around strongly charged, flexible polyelectrolytes with a quenched charge distribution by molecular dynamics simulations of dilute polyelectrolyte solutions. We take the counterions…
In this work the role that charge delocalization plays in the non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for the non-linear process of second harmonic generation (SHG) and second…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries and supercapacitors. The conventional wisdom, based on…
We test the concepts of renormalized charge and potential saturation, introduced within the framework of highly asymmetric Coulomb mixtures, on exactly solvable Coulomb models. The object of study is the average electrostatic potential…
The screened Coulomb interaction between uniformly charged flat plates is considered at very small plate separations for which the Debye layers are strongly overlapped, in the limit of small electrical potentials. If the plates are of…
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
Manipulation of the charge of the dielectric interface between two bulk liquids not only enables the adjustment of the interfacial tension but also controls the storage capacity of ions in the ionic double layers adjacent to each side of…
We study the transient response of an electrolytic cell subject to a small, suddenly applied temperature increase at one of its two bounding electrode surfaces. An inhomogeneous temperature profile then develops, causing, via the Soret…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
Fast dynamic processes between electrons in solids and a foreign atom represent a fundamental challenge for describing interactions in many-body systems and are a prerequisite for modelling materials modification. We experimentally…
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
The charge reduction effect, produced by the nonlinear Debye screening of high-Z charges occuring in strongly-coupled plasmas, is investigated. An analytic asymptotic expression is obtained for the charge reduction factor which determines…
The effect of fixed discrete colloidal charges in the primitive model is investigated for spherical macroions. Instead of considering a central bare charge, as it is traditionally done, we distribute \textit{discrete} charges randomly on…
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…
Charge regulation is a fundamental mechanism in most chemical, geochemical, and biochemical systems. Various minerals surfaces and proteins are well-known to change their charge state as a function of the activity of the hydronium ions,…