Related papers: Surface Tension of Electrolyte Interfaces: Ionic S…
The goal of this work is to propose a simple continuous model that captures the dielectric properties of water at the nanometric scale. We write an electrostatic energy as a functional of the polarisation field containing a term in $P^4$…
Surface tension and wetting are dominating physical effects in micro and nanoscale flows. We present an efficient and reliable model of surface tension and equilibrium contact angles in Smoothed Particle Hydrodynamics for free-surface…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
In this paper, we investigate the consequences of ion association, coupled with the considerations of finite size effects and orientational ordering of Bjerrum pairs as well as ions and water molecules, on electric double layer near charged…
Many theoretical studies were devoted in the past to ion-specific effects, trying to interpret a large body of experimental evidence, such as surface tension at air/water interfaces and force measurements between charged objects. Although…
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…
In this paper we establish the incompressible limit for the compressible free-boundary Euler equations with surface tension in the case of a liquid. Compared to the case without surface tension treated recently, the presence of surface…
Short-range correlations in electrolyte solutions lead to oscillatory profiles of water polarization and ionic concentration at electrode-electrolyte interfaces. The recently developed density-potential-polarization functional theory…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
When the theoretical values of the interfacial tension -resulting from the homogeneous distribution of ionic surfactant molecules amongst the interface of emulsion drops- are plotted against the total surfactant concentration, they produce…
Recent experimental results by the Surface Force Apparatus (SFA) have identified a dramatic deviation from previously established theories of simple electrolytes. This deviation, referred to as anomalous underscreening, suggests that the…
Water-in-Salt-Electrolytes (WiSEs) are a promising class of next-generation electrolytes. Unlike classical dilute electrolytes or more conventional battery electrolytes, WiSEs are characterised by their super-concentrated salt concentration…
The intricate role of shear viscosity and ion-pair relaxations on ionic conductivity mechanisms and the underlying changes induced by salt concentration ($c$) in organic liquid electrolytes remain poorly understood despite their widespread…
The interfacial tension of a liquid droplet surrounded by another liquid in the presence of microscopic ions is studied as a function of the droplet radius. An analytical expression for the interfacial tension is obtained within a linear…
Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
We investigate the ion distribution and overcharging at charged interfaces with dielectric inhomogeneities in the presence of asymmetric electrolytes containing polyvalent and monovalent ions. We formulate an effective "dressed counterion"…
A new modified Poisson-Boltzmann equation accounting for the finite size of the ions valid for realistic salt-free concentrated suspensions has been derived, extending the formalism developed for pure salt-free suspensions [Roa et al.,…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the…