Related papers: Revealing Local Field Effects at the Electrical Do…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot…
This work investigates two physics-based models that simulate the non-linear partial differential algebraic equations describing an electric double layer supercapacitor. In one model the linear dependence between electrolyte concentration…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
We perform extensive 2D Particle-In-Cell (PIC) electromagnetic simulations of low pressure Inductively Coupled Plasma (ICP) discharges with various coil current and driving frequencies. Our simulations show that in low-frequency cases,…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
We address the problem of 2D particle density control. The particles are immersed in dielectric fluid and acted upon by manipulating an electric field. The electric field is controlled by an array of electrodes and used to bring the…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The rapid charging and/or discharging of electrochemical cells can lead to localized depletion of electrolyte concentration. This depletion can significantly impact the system's time dependent resistance. For systems with porous electrodes,…
The extracellular space has an ambiguous role in neuroscience. It is present in every physiologically relevant system and often used as a measurement site in experimental recordings, but it has received subordinate attention compared to the…
An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design of catalysts under EEFs targeting specific operation conditions essentially requires accurate predictions of the…
A setup for studying the influence of external electric fields on dynamic surface processes is described. Spatially-extended homogeneous electric fields are realized by applying a DC voltage in between a planar electrode and a metallic…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The plasma-material interactions present in multiple fusion and propulsion concepts between the flow of plasma through a channel and a material wall drive the emission of secondary electrons. This emission is capable of altering the…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
We study the electronic properties of dual-gated electron-hole bilayers in which the two layers are separated by a perfectly opaque tunnel barrier. Combining an electrostatic and thermodynamic analysis with mean-field theory estimates of…