相关论文: Hydration at highly crowded interfaces
The permeation, rejection, and transport of electrolytes in water-filled nanopores are critical to ion current gating and desalinalion processes in synthetic porous membranes and the functions of biological ion channels. Mile the effects of…
Electrical double layers play a key role in a variety of electrochemical systems. The mean free path of secondary electrons in aqueous solutions is on the order of a nanometer, making them suitable for probing of ultrathin electrical double…
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 ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Although perovskite oxides hold promise in applications ranging from solid oxide fuel cells to catalysts, their surface chemistry is poorly understood at the molecular level. Here we follow the formation of the first monolayer of water at…
Surface freezing is a phenomenon in which crystallization is enhanced at a vapor-liquid interface. In some systems, such as $n$-alkanes, this enhancement is dramatic, and results in the formation of a crystalline layer at the free interface…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Microscopic insight into interactions is a key for understanding the properties of heterogenous interfaces. We analyze local attraction in non-covalently bonded Xe{Cs+ aggregates and monolayers on Cu(111) as well as repulsion upon electron…
Within a general framework we study the effective, deformation-induced interaction between two colloids trapped at a fluid interface. As an application, we consider the interface deformation owing to the electrostatic field of charged…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
While hydroxyl radicals ($\cdot$OH) play an important role as potent oxidizing agents in various plasma applications, their high reactivity confines them to a thin layer at the plasma-liquid interface, posing challenges in comprehending the…
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…
Ion specificity and related Hofmeister effects, ubiquitous in aqueous systems, can have spectacular consequences in hydrated clays, where ion-specific nanoscale surface forces can determine large scale cohesive, swelling and shrinkage…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…
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…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…