Related papers: Interaction between two overall neutral charged mi…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under external magnetic fields (eMFs). However, the molecular-level…

We review some of the recent results in the context of the Coulomb interaction between dielectric surfaces which are randomly charged but remain net-neutral on the average. Such surfaces are found to interact in vacuum with attractive…

We study the electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water…

We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…

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…

In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…

Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…

Fluid mixtures that exhibit an azeotrope cannot be purified by simple bulk distillation. Consequently, there is strong motivation to understand the behavior of azeotropic mixtures under confinement. We address this problem using an…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

Wetting of a charged substrate by an electrolyte solution is investigated by means of classical density functional theory applied to a lattice model. Within the present model the pure, i.e., salt-free solvent, for which all interactions are…

We analyze theoretically the electrostatic interaction of surface-charged colloids at water interfaces with special attention to the experimentally relevant case of large charge densities on the colloid-water interface. Whereas linear…

Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…

A study of the relation between the electrostatic charge density at a point on a conducting surface and the curvature of the surface (at that point) is presented. Two major scientific literature on this topic are reviewed and the apparent…

We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…

We study the effective interaction between a planar array of uniformly negatively charged, stiff rods parallel to a negatively charged planar substrate in the absence of salt in a continuous, isotropic dielectric medium. Using Brownian…

We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…

Investigating the correlations between dynamic and static storage properties of nanoporous electrodes is beneficial for further progress of supercapacitors-based technologies. While the dependence of the capacitance on the pores' sizes is…

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…

Polyelectrolyte surfactant mixtures and their interactions with fluid interfaces are an important research field due to their use in technological applications. Most of the existing knowledge on these systems is based on models in which the…