Related papers: Local theory for ions in binary liquid mixtures
The microscopic approach to the description of the phase behaviour and critical phenomena in binary fluid mixtures is proposed. It is based on the method of collective variables with a reference system. The physical nature of the order…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
We study discrete solvent effects on the interaction of two parallel charged surfaces in ionic aqueous solution. These effects are taken into account by adding a bilinear non-local term to the free energy of Poisson-Boltzmann theory. We…
Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and…
Motivated by current interest in strongly correlated quasi-one-dimensional (1D) Luttinger liquids subject to axial confinement, we present a novel density-functional study of few-electron systems confined by power-low external potentials…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Approximate scattering functions for polydisperse ionic colloidal fluids are obtained by a corresponding states approach. This assumes that all pair correlation functions $g_{\alpha \beta}(r)$ of a polydisperse fluid are conformal to those…
The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…
Integral equation theory calculations within the mean spherical approximation (MSA) and grand canonical Monte Carlo (MC) simulations are employed to study the phase behaviour of a symmetrical binary fluid mixture in the presence of a field…
I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…
The influence of poor solvent quality on fluid demixing of a model mixture of colloids and nonadsorbing polymers is investigated using density functional theory. The colloidal particles are modelled as hard spheres and the polymer coils as…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
The impact of mesoscale organization on dynamics and ion transport in binary ionic liquid mixtures is investigated by broadband dielectric spectroscopy, dynamic-mechanical spectroscopy, x-ray scattering, and molecular dynamics simulations.…
When a binary liquid is confined by a strongly repulsive wall, the local density is depleted near the wall and an interface similar to that between the liquid and its vapor is formed. This analogy suggests that the composition of the binary…
The dynamic and static critical behavior of five binary Lennard-Jones liquid mixtures, close to their continuous demixing points (belonging to the so-called model H' dynamic universality class), are studied computationally by combining…