Related papers: Connecting systems with short and long ranged inte…
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric ionic liquid on a charged conductive electrode. Taking into…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
The interaction between thin structures and incompressible Newtonian fluids is ubiquitous both in nature and in industrial applications. In this paper we present an isogeometric formulation of such problems which exploits a boundary…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
The electrostatic interaction in ionic fluids is well-known to give rise to a characteristic phase behavior and structure. Sometimes its long range is proposed to single out the electrostatic potential over other interactions with shorter…
We examine the equilibrium properties of hot, dilute, non-relativistic plasmas. The partition function and density correlation functions of a classical plasma with several species are expressed in terms of a functional integral over…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Electrolyte solutions play an important role in energy storage devices, whose performance highly relies on the electrokinetic processes at sub-micron scales.\ Although fluctuations and stochastic features become more critical at small…
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…
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…
This is the second in a series of papers that investigates the topological susceptibility in the interacting instanton liquid model (IILM) at finite temperature, and deals with the technical issues relating to the Monte Carlo simulations.…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…
The binding of small metal ions to complex macromolecular structures is typically dominated by strong local interactions of the ion with its nearest ligands. For this reason, it is often possible to understand the microscopic origin of ion…