Related papers: Heterogeneous surface charge confining an electrol…
This chapter deals with charged polymers (polyelectrolytes) in solution and at surfaces. The behavior of polyelectrolytes is markedly different from that of neutral polymers. In bulk solutions, i.e. disregarding the surface effect, there…
We analyze the depletion interaction between two hard colloids in a hard--sphere solvent and pay special attention to the limit of large size ratio between colloids and solvent particles which is governed by the well--known Derjaguin…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
When two reservoirs of a distinct salinity are connected by channels or pores, a fluid flow termed diffusio-osmotic is generated. This article investigates the flow emerging in an uniformly charged long slit whose thickness exceeds the…
In this paper, the initial value problem for the Debye--Hueckel drift-diffusion equation is studied. This equation was introduced as a model describing plasma behavior and is also known as a simulation model of MOSFET, and so its solution…
We study the low-frequency dielectric response of highly charged spheres arranged in a cubic lattice and immersed in an electrolyte solution. We focus on the influence of the out-of-phase current in the regime where the ionic charge is…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
In this work, the pressure-driven flow of symmetric electrolyte liquid through a heterogeneously charged contraction-expansion (4:1:4) microfluidic device has been investigated numerically. Total potential ($U$), ion concentrations…
The study of the electrical double layer lies at the heart of colloidal and interfacial science. The standard mean-field Poisson-Boltzmann (PB) theory is incapable of modeling many phenomena originated from ion correlation. An important…
Understanding overcharging and charge inversion is one of the long-standing challenges in soft matter and biophysics. To study these phenomena, we employ the modified Gaussian renormalized fluctuation theory, which allows for the…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
We consider the interactions between two uncharged planar macroscopic surfaces immersed in an electrolyte solution which are induced by interfacial selectivity. These forces are taken into account by introducing a depletion free-energy…
We theoretically study the electrokinetic problem of a pressure-induced liquid flow through a narrow long channel with charged walls, going beyond the classical Helmholtz-Schmolukowski picture by considering the surprisingly strong combined…
We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…
We study the effect of asymmetry in solvent and ionic size on the equilibrium properties of multivalent ionic solutions near a charged surface. For a single ionic species in solution, we derive a generalized Grahame equation at the charged…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…