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We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…
The form of a sheath near a small electrode, with bias changing from below to above the plasma potential is studied using 2D particle-in-cell (PIC) simulations. Five cases are studied: (A) an electrode biased more than the electron…
The interaction of ultraintense laser pulses with solids is largely affected by the plasma gradient at the vacuum-solid interface, which modifies the absorption and ultimately, controls the energy distribution function of heated electrons.…
The dynamics of electron injection in the direct laser acceleration (DLA) regime was investigated by means of three-dimensional particle-in-cell simulations and theoretical analysis. It is shown that when an ultra-intense laser pulse…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
High-entropy alloys (HEAs) with various promising applications have attracted significant interest. However, alloying immiscible metal elements while controlling the morphology and crystallinity remains extremely challenging. We report a…
The behavior of H-like ions embedded in astrophysical plasmas in the form of \emph{dense, strongly and weakly coupled} plasmas are investigated. In these, the increase and decrease in temperature is impacted with a change in confinement…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
We consider weakly ionized plasma where frequent elastic scattering of electrons on neutrals change the individual acts and the rate of electron-electron collisions significantly. In this case, the kinetics of electron thermalization is…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative to the bulk phase. Here, we provide a…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
An improved virial expansion for the low-density limit of the electrical conductivity $\sigma (T,n)$ of hydrogen as the simplest ionic plasma is presented. Quantum statistical methods provide exact values for the lowest virial coefficients,…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
The dynamics of H atom recombination on materials of interest for a EUV lithographer was studied under a longterm low-pressure H2 plasma exposure. The similarity of the experimental plasma with the typical EUV-induced plasma over the…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…