Related papers: Molecular Simulation of Electrode-Solution Interfa…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
In this tutorial we discuss the chemical potential of ions in water (i.e., in a salt solution, in an electrolyte phase) and inside (charged) nanoporous materials such as porous membranes. In water treatment, such membranes are often used to…
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,…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
We consider an electrolyte solution confined by semipermeable membranes in contact with a salt-free solvent. Membranes are uncharged, but since small counter-ions leak-out into infinite salt-free reservoirs, we observe a distance-dependent…
Electrical double layers (EDLs) arise when an electrolyte is in contact with a charged surface, and are encountered in several application areas including batteries, supercapacitors, electrocatalytic reactors, and colloids. In the modeling…
Electrostatic correlations play an important role in physics, chemistry and biology. In plasmas they lead to thermodynamic instability similar to the liquid-gas phase transition of simple molecular fluids. For charged colloidal suspensions…
The interaction between charged objects in solution is generally expected to recapitulate two central principles of electromagnetics: (i) like-charged objects repel, and (ii) they do so regardless of the sign of their electrical charge.…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
The role of electronic interactions in the level structure of semiconductor quantum dots is analyzed in terms of the correspondence to the integrability of a classical system that models these structures. We find that an otherwise simple…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics simulations and theoretical analysis. We show that…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
Electrolyte theories enable to describe the structural and dynamical properties of simple electrolytes in solution, such as sodium chloride in water. Using these theories for aqueous solutions of charged nanoparticles is a straightforward…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…