Related papers: Finite electric displacement simulations of polar …
An electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field time scales for planar EDLC relaxation to equilibrium, after a…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…
The behavior of saturated aqueous sodium chloride solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations have indicated that the irreversible nucleation process…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Electrochemical desalination devices that use redox-active cation intercalation electrodes show promise for desalination of salt-rich water resources with high water recovery and low energy consumption. While previous modeling and…
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…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…
Applying electric fields is an attractive way to control and manipulate single particles or molecules, e.g., in lab-on-a-chip devices. However, the response of nanosize objects in electrolyte solution to external fields is far from trivial.…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…