Related papers: Saturated Sodium Chloride Solution under an Extern…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
A solid-state electro-aerodynamic propulsion system applies a high electric potential difference between two electrodes to ionize air within the resulting electric field, accelerating the ions to generate thrust. Previously, the so-called…
The velocity (v) and attenuation constant (a) for ultrasonic waves of frequencies 1MHz and 2MHz propagating through aqueous sodium chloride solution have been measured over the concentration (c) region 0-5.3 mol.L-1 at room temperature (250…
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…
When a finite volume of etching solution is in contact with a disordered solid, complex dynamics of the solid-solution interface develop. If the etchant is consumed in the chemical reaction, the dynamics stop spontaneously on a self-similar…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We consider the effect of metal electrodes on the polarizability and nucleation of metal phases responsible for the operations of the emerging solid state memory. Our analysis is based on the image charge approach. We find results for point…
Experiments using the Surface Force Apparatus (SFA) have found anomalously long ranged charge-charge underscreening in concentrated salt solutions. Meanwhile, theory and simulations have suggested ion clustering to be the possible origin of…
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the…
We report Molecular Dynamics (MD) simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na+ concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium…
We used molecular dynamics simulations and the path sampling technique known as forward flux sampling to study homogeneous nucleation of NaCl crystals from supersaturated aqueous solutions at 298 K and 1 bar. Nucleation rates were obtained…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
Electric field dynamics at a positive ion imbedded in an electron gas is considered using a semiclassical description. The dependence of the field autocorrelation function on charge number is studied for strong ion-electron coupling via MD…
The existence of electric fields close to their critical value $E_c=\frac{m_e^2 c^3}{e \hbar}$ has been proved for massive cores of $10^7$ up to $10^{57}$ nucleons using a proton distribution of constant density and a sharp step function at…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
Many ionic surfactants, such as sodium dodecyl sulphate (SDS) crystallize out of solution if the temperature falls below the crystallization boundary. The crystallization temperature is impacted by solution properties, and can be decreased…
Angle-resolved photoelectron spectroscopy of the unpaired electron in sodium-doped water, methanol, ammonia, and dimethyl ether clusters is presented. The experimental observations and the complementary calculations are consistent with…