Related papers: Local theory for ions in binary liquid mixtures
Assuming an effective quadratic Hamiltonian, we derive an approximate, linear stochastic equation of motion for the density-fluctuations in liquids, composed of overdamped Brownian particles. From this approach, time dependent two point…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
We study sedimentation equilibrium of low-salt suspensions of binary mixtures of charged colloids, both by Monte Carlo simulations of an effective colloids-only system and by Poisson-Boltzmann theory of a colloid-ion mixture. We show that…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
X-ray reflectivity and fluorescence near total reflection experiments were performed to examine the affinities of divalent ions ($\mathrm{Ca^{2+}}$ and $\mathrm{Ba^{2+}}$) from aqueous solution to a charged phosphatidic-acid (PA) surface. A…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
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…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
The influence of short-range interactions between a multi-phase, multi-component mixture and a solid wall in confined geometries is crucial in life sciences and engineering. In this work, we extend the Cahn-Hilliard model with dynamic…
We present a generalized mode-coupling theory for a dense binary fluid mixture. The theory is used to calculate molecular-scale renormalizations to the stress-tensor autocorrelation function (STAF) and to the long-wavelength zero-frequency…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
For binary solvent mixtures composed of ions and two kinds of polar solvents, electric double layer near a charged object is strongly affected by not only the binary solvent composition but also nature of solvents such as volume and dipole…
Macromolecules, when immersed in a polar solvent like water, become charged by a fixed surface charge density which is compensated by ``counter-ions'' moving out of the surface. Such classical particle systems exhibit poor screening…
Selectivity of particles in a region of space can be achieved by applying external potentials to influence the particles in that region. We investigate static and dynamical properties of size selectivity in binary fluid mixtures of two…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…