Related papers: Nanoscale heterogeneity at the aqueous electrolyte…
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte…
The spatial structure of the transition region between an insulator and an electrolyte solution was studied with x-ray scattering.The electron density profile across the n-hexane/silica sol interface (solutions with 5-nm, 7-nm, and 12-nm…
This study investigates the molecular-level mechanism of Alternating Current Electrohydrodynamic (AC-EHD) flow in nanopores under high-frequency conditions, using molecular dynamics simulations. A gold-NaCl system with symmetric and…
A simple model of water nanoelectrolysis-defined as the nanolocalization at a single point of any electrolysis phenomenon-is presented. It is based on the electron tunneling assisted by the electric field through the thin film of water…
Electrogenerated gas nanobubbles strongly influence the performance of electrochemical energy-conversion systems, yet their nucleation and early evolution remain poorly understood due to limitations of existing experimental and…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
All-atom molecular dynamics simulations of 1,2-dimyristoyl-sn-glycerol-3-phosphocholine lipid membranes reveal a membrane phase transition dictated drastic growth in the interface water (IW) heterogeneity length scales. It acts as an…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
Sum frequency generation vibrational spectra of the water molecules at the NaF and KF aqueous solution surfaces showed significantly different spectral features and different concentration dependence. This result is the first direct…
We characterize the electrokinetic flow due to the transport of electrolytes embedded in nanochannels of varying cross-section with inhomogeneous slip on their walls, modeled as an effective slip length on the channel wall. We show that,…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
An understanding of the hydrophobicity of complex heterogeneous molecular assemblies is crucial to characterize and predict interactions between biomolecules. As such, uncovering the subtleties of assembly processes hinges on an accurate…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…
The interactions of charged particles with carbon nanotubes may excite electromagnetic modes in the electron gas produced in the cylindrical graphene shell constituting the nanotube wall. This wake effect has recently been proposed as a…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
Manipulation of the charge of the dielectric interface between two bulk liquids not only enables the adjustment of the interfacial tension but also controls the storage capacity of ions in the ionic double layers adjacent to each side of…
Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing in particular the importance of interfaces that emerge in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of…