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We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
We have developed and implemented an implicit electrolyte model in the Vienna Ab initio Simulation Package (VASP) that includes nonlinear dielectric and ionic responses as well as a nonlocal definition of the cavities defining the spatial…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
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.…
We investigate electro-osmosis in aqueous solutions of polyelectrolytes using mean-field equations. A solution of positively charged polyelectrolytes is confined between two negatively charged planar surfaces, and an electric field is…
Short-range correlations in electrolyte solutions lead to oscillatory profiles of water polarization and ionic concentration at electrode-electrolyte interfaces. The recently developed density-potential-polarization functional theory…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer. Despite its industrial importance, the reaction mechanism of…
We calculate the ion distributions around an interface in fluid mixtures of highly polar and less polar fluids (water and oil) for two and three ion species. We take into account the solvation and image interactions between ions and…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
Electrowetting is a commonly used tool to manipulate sessile drops on hydrophobic surfaces. By applying an external voltage over a liquid and a dielectric-coated surface, one achieves a reduction of the macroscopic contact angles for…
The electric double layer (EDL) that forms at the interface between a polyelectrolyte gel and a salt bath is studied using asymptotic and numerical methods. Specifically, matched asymptotic expansions, based on the smallness of the Debye…
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…
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…
Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…