Related papers: Heterogeneous surface charge confining an electrol…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
We utilize the self-consistent field theory to explore the mechanical and electrical properties of charged surfaces immersed in polyelectrolyte solutions that could be potentially useful for electrochemical applications. Our research…
We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
Ion clustering has been proposed as a mechanism leading to the peculiar 'anomalous underscreening' phenomenon seen for electrostatic interactions between charge surfaces immersed in concentrated electrolytes. These interactions have been…
A hard sphere fluid confined by hard, structureless, and parallel walls is investigated using a certain version of weighted density functional theory. The density profile, the excess coverage, the finite size contribution to the free…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
We investigate the effects of image charges, interfacial charge discreteness, and surface roughness on spherical electric double layers in electrolyte solutions with divalent counter-ions in the setting of the primitive model. By using…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The Debye charging method is generalized to study the linear response properties of the asymmetric primitive model for electrolytes. Analytic results are obtained for the effective charge distributions of constituent ions inside the…
Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…
Screening is one of the most important concepts in the study of charged systems. Near a dielectric interface, the ion distribution in a salt solution can be highly nonuniform. Here, we develop a theory that self-consistently treats the…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
We study the asymptotic long-range behavior of the time-dependent correlation function of the surface charge density induced on the interface between two media of distinct dielectric functions which are in thermal equilibrium with one…