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Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
Capacitively coupled plasmas (CCP) comprise one of the main tool in active use in the plasma processing industry. However, increasing the driving frequency and electrode size is limited by the emergence of plasma radial nonuniformity…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
Accurate electric energy metering (EEM) of fast charging stations (FCSs), serving as critical infrastructure in the electric vehicle (EV) industry and as significant carriers of vehicle-to-grid (V2G) technology, is the cornerstone for…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
Today's most sensitive experiments for detecting CP-violating permanent electric dipole moments (EDM) rely on molecular spectroscopy. The high sensitivity arises from large internal electric fields that interact with the constituents of the…
An 18-level argon collisional radiative model (CRM) suitable for low pressure was established. The model can be solved by combining the optical emission spectroscopy (OES) with Langmuir probe calibration. In the capacitively coupled plasmas…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
This study has numerically investigated the charge-heterogeneity effects in the electroviscous flow of symmetric ($1$:$1$) electrolyte liquid through a uniform slit microfluidic device. The Poisson's, Nernst-Planck (N-P), Navier-Stokes…
The traditional explicit electrostatic momentum-conserving Particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical accuracy. The explicit electrostatic energy-conserving Particle-in-Cell…
A Finite-Difference Time-Domain (FDTD) scheme with Perfectly Matched Layers (PMLs) is considered for solving the time-dependent Schr\"{o}dinger equation, and simulate the ionization of an electron initially bound to a one-dimensional…
We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the two-dimensional Coulomb gas of pointlike $\pm$ unit…
In most PIC/MCC simulations of radio frequency capacitively coupled plasmas (CCPs) several simplifications are made: (i) fast neutrals are not traced, (ii) heavy particle induced excitation and ionization are neglected, (iii) secondary…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
Phase change memory (PCM) has recently emerged as a promising technology to meet the fast growing demand for large capacity memory in computer systems, replacing DRAM that is impeded by physical limitations. Multi-level cell (MLC) PCM…