Related papers: Solvent Induced Proton Hopping at a Water-Oxide In…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
The magnitude of the pH of the surface of water continues to be a contentious topic in the physical chemistry of aqueous interfaces. Recent theoretical studies have shown little or no preference for the proton to be at the surface compared…
Understanding the dynamic nature of the semiconductor-water interface is crucial for developing efficient photoelectrochemical water splitting catalysts, as it governs reactivity through charge and mass transport. In this study, we employ…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
For the first time, an ab initio molecular dynamics simulation was performed to describe the C$_3$S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable hydroxide groups.…
Recent experimental reports on in-plane proton conduction in reduced graphene oxide (rGO) films open a new way for the design of proton exchange membrane essential in fuel cells and chemical filters. At high humidity condition, water…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
Understanding the dynamics of charge exchange between a solid surface and a liquid is fundamental to various situations, ranging from nanofiltration to catalysis and electrochemistry. Charge transfer is ultimately determined by…
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquids display structural fluctuations on femto- to picosecond…
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of concerted hopping events and <span>rattling</span> events, and…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…
Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two-centuries of investigation, the mechanism underlying why…
The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…