相关论文: Decoupling Electric Field and Temperature-Driven A…
We investigate the generation of entanglement through a quantum dot molecule under the influence of vibrational phonon modes in a bias voltage junction. The molecular quantum dot system is realized by coupled quantum dots inside a suspended…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
A dynamical low-rank approximation is developed for reduced-order modeling (ROM) of the filtered density function (FDF) transport equation, which is utilized for large eddy simulation (LES) of turbulent reacting flows. In this methodology,…
Empirical force fields remain the primary tool for large-scale molecular simulation, yet their limited flexibility and transferability often hinder predictive modeling in chemically complex condensed-phase systems. Here we present ORION, a…
One dimensional fluid/electron Monte Carlo simulations of capacitively coupled Ar/O2 discharges driven by sawtooth up voltage waveforms are performed as a function of the number of consecutive harmonics driving frequencies of 13.56 MHz, N…
Active colloids and externally actuated semi-flexible filaments provide basic building blocks for designing autonomously motile micro-machines. Here, we show that a passive semi-flexible filament can be actuated and transported by attaching…
We present first principles simulations of the direct collisionless coupling of the free energy of fusion-born ions into electron current in a magnetically confined fusion plasma. These simulations demonstrate, for the first time, a key…
With the broad recent research on ferroelectric hafnium oxide for non-volatile memory technology, depolarization effects in HfO2-based ferroelectric devices gained a lot of interest. Understanding the physical mechanisms regulating the…
Non-equilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit description of the electrons, which in turn must be free to enter and…
Several diatomic transition metal oxides, rare-earth metal oxides and fluorides have the unusual property that their bond dissociation energy is larger than their ionization energy. In these molecules, bound levels above the ionization…
The implementation of current deep learning training algorithms is power-hungry, owing to data transfer between memory and logic units. Oxide-based RRAMs are outstanding candidates to implement in-memory computing, which is less…
This study presents theoretical and numerical investigation of the coupled longitudinal and radial wakefields excited by ultrarelativistic electron beams propagating through a cold plasma channel subjected to an external axial magnetic…
The influence of the electric field and electric current on the behavior of oxygen vacancies (VOs) in TiO2 anatase was investigated with Scanning Tunneling Microscopy (STM). At the anatase (101) surface VOs are not stable; they migrate into…
We demonstrate low energy, forming and compliance-free operation of a resistive memory obtained by the partial oxidation of a two-dimensional layered van-der-Waals semiconductor: hafnium disulfide (HfS$_2$). Semiconductor - oxide…
Two-dimensional (2D) transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS$_2$), are emerging as promising materials for next-generation electronic devices. They have proved to be serious candidates for integration with…
Gradual switching between multiple resistance levels is desirable for analog in-memory computing using resistive random-access memory (RRAM). However, the filamentary switching of $HfO_x$-based conventional RRAM often yields only two stable…
The evanescent field surrounding nano-scale optical waveguides offers an efficient interface between light and mesoscopic ensembles of neutral atoms. However, the thermal motion of trapped atoms, combined with the strong radial gradients of…
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
This paper presents synthesis methods and multifunctional properties of porous Co3O4 nanoplatelets and nanowires. Surprisingly, significantly superior Li-ion battery performance compared to other cathode materials is exhibited in the same…