Related papers: Evaluation of Constant Potential Method in Simulat…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
We revisit a classical problem of theoretical electrochemistry: the response of an electric double layer capacitor (EDLC) subject to a small, suddenly applied external potential. We solve the Debye-Falkenhagen equation to obtain exact…
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
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…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
We present results from a fully kinetic particle-in-cell (PIC) simulation of direct current magnetron sputtering (dcMS) in a 2D cylindrically symmetric geometry. The particle-in-cell model assumes an electrostatic approximation and includes…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science it remains unclear…
We introduce an efficient description of electrodes, characterized by their Thomas-Fermi screening length lTF inside the metal, for Brownian dynamics (BD) simulations of capacitors. Within a Born-Oppenheimer approximation for the electron…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
Fr atom can be successively used to search for the atomic permanent electric dipole moment (EDM) [Hyperfine Interactions 236, 53 (2015); Journal of Physics: Conference Series 691, 012017 (2016)]. It can be induced by the permanent electron…
Charge multiplication (CM) in p$^+$n epitaxial silicon pad diodes of 75, 100 and 150 $\upmu$m thickness at high voltages after proton irradiation with 1 MeV neutron equivalent fluences in the order of $10^{16}$ cm$^{-2}$ was studied as an…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
We report the existence of an enhanced operating regime for a high-frequency, low-pressure capacitively coupled plasma (CCP) discharge in the presence of a weak magnetic field applied parallel to the electrodes. Our PIC-MCC simulations show…
The purpose of this project is to investigate the use of charge couple devices (CCDs) to detect electrons directly. This can be done in transmission electron microscopy (TEM) for electrons over 100 KeV, but for space plasma instruments,…