Related papers: Molecular Simulation of Electrode-Solution Interfa…
Electrical and electrochemical processes in a bioactive soda-lime phosphosilicate glasses and in a bioabsorbable soda-lime phosphate glass during thermal poling were studied by means of thermally stimulated depolarization current…
The work reviews on a general level various modified Poisson-Boltzmann equations and demonstrates their use on the specific system of charged particles at an interface. This system is special, first, because it exhibits the long-range…
We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…
We investigate numerically and on the scaling level the adsorption of a charged colloid on an oppositely charged flexible membrane. We show that the long ranged character of the electrostatic interaction leads to a wrapping reentrance of…
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…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…
The detailed atomistic modeling of electrochemically deposited metal monolayers is challenging due to the complex structure of the metal-solution interface and the critical effects of surface elec- trification during electrode polarization.…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
The structure of ionic adsorption layers is studied via a proper thermodynamic treatment of the electrostatic and non-electrostatic interactions between the surfactant ions as well as of the effect of thermodynamic non-locality. The…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Attaining accurate average structural properties in a molecular simulation should be considered a prerequisite if one aims to elicit meaningful insights into a system's behavior. For charged surfaces in contact with an electrolyte solution,…
Ionic liquids (ILs) are appealing electrolytes for their favorable physicochemical properties. However, despite their longstanding use, understanding the capacitive behavior of ILs remains challenging. This is largely due to the formation…
Electrochemical gating has been demonstrated as a powerful tool to tune the physical properties of two-dimensional (2D) materials, leading to lots of fascinating quantum phenomena. However, the reported liquid-nature electrolytes (e.g,…