Related papers: Mapping electrostatic potential in electrolyte sol…
In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the…
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not reproduce the experimental values of…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
The spectroscopic properties of Li atom and Li-like Ca and Ti ions in the plasma environment are investigated using a relativistic coupled-cluster (RCC) method. Assuming the plasma is of low density and very hot, we consider the Debye model…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
We present a unique experimental design that enables the measurement of photoelectron circular dichroism (PECD) from chiral molecules in aqueous solution. The effect is revealed from the intensity difference of photoelectron emission into a…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
In this work, a comprehensive study about the influence on shear viscosity of polyelectrolyte concentration, persistence length, salt concentration and solvent quality is reported, using numerical simulations of confined solutions under…
We investigate the effect on biomembrane mechanical properties due to the presence an external potential for a non-conductive non-compressible membrane surrounded by different electrolytes. By solving the Debye-Huckel and Laplace equations…
The $T$-matrix, often obtained with Waterman's extended boundary condition method (EBCM), is a widely-used tool for fast calculations of electromagnetic scattering by particles. Here we investigate the quasistatic or long-wavelength limit…
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
The technique presented here for the measurement of electrical conductivity is based on the principle that the current converges on a small disk electrode. Most of the ohmic resistance therefore lies within a narrow region surrounding the…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
In a previous paper [S. Ghosal, Phys. Rev. E 74, 041901 (2006)] a hydrodynamic model for determining the electrophoretic speed of a polyelectrolyte through an axially symmetric slowly varying nanopore was presented in the limit of a…
A methodology for substantially increasing the magnitude of the electrokinetic streaming potential (Vs) from ~ 0.02 V to as large as ~ 1.6 V is proposed. This is done through deploying textured, liquid-filled surfaces (LFS), filled with low…