相关论文: Simulation of electrochemical processes during oxy…
Two dimensional electric potential maps based on voltage detection in conducting paper are common practice in many physics courses in college. Most frequently, students work on `capacitor-like' geometries with current flowing between two…
Electron and proton acceleration in three-dimensional electric and magnetic fields is studied through test particle simulations. The fields are obtained by a three-dimensional magnetohydrodynamic simulation of magnetic reconnection in slab…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
Dielectric barrier discharge (DBD) plasma is used for various applications. DBD is also one of the most efficient and low-cost methods for active fluid flow control. In this study, a detailed physical model of DBD in atmospheric pressure at…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
Energies and wave functions of edge states in twodimensional electron gas are evaluated for a finite step potential barrier model. The spectrum, instead of smooth bending of Landau branches in the vicinity of the barrier acquires a steplike…
In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…
Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a…
We investigated a high-quality MgB$_{2}$ thin film with a thickness of $\sim$1000 nm on an Al$_{2}$O$_{3}$ substrate using optical spectroscopy. We measured the reflectance spectra of the film at various temperatures both below, and above,…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
This study investigates methods for controlling the physical properties of the intrinsic magnetic topological insulator MnBi$_2$Te$_4$ (MBT) by substituting Mn with Pb in Mn$_{1-x}$Pb$_x$Bi$_2$Te$_4$ (MPBT) solid solutions. This…
The dielectric enhancement and modulation of a cuprous oxide (Cu2O) microwave-active catalyst material is investigated from an experimental and computational point of view. Experimental synthesis of two particle morphologies that included a…