Related papers: Energy calculations of charged point defects on su…
The "catastrophe" in solving the Dirac equation for an electron in the field of a point electric charge, which emerges for the charge numbers Z > 137, is removed in this work by effective accounting of finite dimensions of nuclei. For this…
Layered materials tend to exhibit intriguing crystalline symmetries and topological characteristics based on their two dimensional (2D) geometries and defects. We consider the diffusion dynamics of positively charged ions (cations)…
We present a method of calculating the electric charge density of glass and silica surfaces in contact with aqueous electrolytes for two cases of practical relevance that are not amenable to standard techniques: surfaces of low specific…
We study the electrostatic energy of binary ionic mixtures (BIMs) in the form of Coulomb crystals with the main focus on ordered crystals. We consider 15 different binary bcc-like lattices, accurately calculate their electrostatic energies…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
Various types of equilibrium processes involve electric fields. In some cases, the electrical energy appears to be negative (e.g. if the voltage is fixed by an external source). This paper explains how to derive the correct thermo-dynamic…
The Bragg-Williams free energy is used to incorporate nearest-neighbor interactions into the lattice gas model of a solvent-free ionic liquid near a planar electrode. We calculate the differential capacitance from solutions of the…
Vacuum energies are computed in light-cone field theories to obtain effective potentials which determine vacuum condensate. Quantization surfaces interpolating between the light-like surface and the usual spatial one are useful to define…
We propose a new numerical method to determine the central charge of the conformal field theory models corresponding to the 2D lattice models. In this method, the free energy of the lattice model on the torus is calculated by the…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to…
Lithium-ion (Li-ion) batteries are ubiquitous in electric vehicles (EVs) as efficient energy storage devices. The reliable operation of Li-ion batteries depends critically on the accurate estimation of battery capacity. However,…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
The impact of liquid drops onto solid surfaces leads to conversion of kinetic energy of directed drop motion into various forms of energy including surface energy, vibrational energy, heat, and under suitable conditions, electrical energy.…
A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…
Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…
The self-wetting properties of ionic crystal surfaces are studied, using NaCl(100) as a prototype case. The anomalously large contact angle measured long ago by Mutaftschiev is well reproduced by realistic molecular dynamics simulations.…
Vacuum fluctuations of quantum fields between physical objects depend on the shapes, positions, and internal composition of the latter. For objects of arbitrary shapes, even made from idealized materials, the calculation of the associated…
We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…