Related papers: Molecular Dynamics simulations of concentrated aqu…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
In this work, we present a semiclassical approach to model Intermolecular Coulombic Electron Capture (ICEC) in aqueous solutions using molecular dynamics simulations with OpenMM. We investigate the behavior of an excess electron in the…
Using both dynamical density functional theory and particle-resolved Brownian dynamics simulations, we explore the flow of two-dimensional colloidal solids and fluids driven through a linear channel with a geometric constriction. The flow…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…
A liquid volume containing dissolved solutes moves through a charged nanofluidic channel under the influence of the concentration gradient of the solutes, non-trivially modulated by the electrostatic interaction between ionic liquid and…
Electrokinetic transport phenomena can strongly influence the behaviour of macromolecules and colloidal particles in solution, with applications in, e.g., DNA translocation through nanopores, electro-osmotic flow in nanocapillaries, and…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
The electric conductivity of ionic solutions is well understood at low ionic concentrations of up to a few millimolar but becomes difficult to unravel at higher concentrations that are still common in nature and technological applications.…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break-junctions are used to couple thiol endgroups of single molecules to two gold electrodes. Current-voltage characteristics (IVs) of…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
Recent advances in nanofluidics have enabled the confinement of water down to a single molecular layer. Such monolayer electrolytes show promise in achieving bio-inspired functionalities through molecular control of ion transport. However,…