Related papers: Solvent Induced Proton Hopping at a Water-Oxide In…
In a systematic study we investigate the effect of dopant level and hydration on the short-range structure of the proton conducting perovskite-type oxide BaIn_{x}Zr_{1-x}O_{3-x/2} (x = 0-0.75), using infrared and Raman spectroscopy. The…
In our recent works, based on the structural studies on water and interfacial water (topmost water layer at the solute/water interface), hydration free energy is derived and utilized to investigate the physical origin of hydrophobic…
The electronic structure of ZnPc, from sub-monolayers to thick films, on bare and iodated Pt(111) is studied by means of X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and scanning tunneling microscopy (STM).…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretical studies of the mechanism of proton transport in imidazole…
We study, using Monte Carlo simulations, the interaction between charged colloidal particles confined to the air-water interface. The dependence of force on ionic strength and counterion valence is explored. For 1:1 electrolyte, we find…
The exchange of protons and deuterons is a very fast process, even on macroscopic length scales. Here we directly measure quantitatively the formation of HDO within the first 100 microseconds of the reaction at the liquid-liquid interface…
A wide range of natural and industrial processes involve heat and mass transport in porous media. In some important cases the transported substance may undergo phase change, e.g. from liquid to solid and vice versa in the case of freezing…
A new type of traveling interface modulations has been observed in the NH$_3$ + O$_2$ reaction on a Rh(110) surface. A model is set up which reproduces the effect, which is attributed to diffusional mixing of two spatially separated…
We study the features of a radial Stokes flow due to a submerged jet directed toward a liquid-air interface. The presence of surface-active impurities confers to the interface an in-plane elasticity that resists the incident flow. Both…
The protonic conductivity in the hydrogen bonded chains is investigated theoretically in the framework of the two-stage transport model. The strong interactions with optical phonon stretching mode are considered. We obtain the transition…
The mass storage and removal in solid conductors always played vital role on the technological applications such as modern batteries, permeation membranes and neuronal computations, which were seriously lying on the ion diffusion and…
The hydroxide anion plays an essential role in many chemical and biochemical reactions. But a molecular-scale description of its hydration state, and hence also its transport, in water is currently controversial. The statistical mechanical…
As programs to support efficient and sustainable energy sources are expanding, research into the potential applications of the hydrogen vector is accelerating. Proton exchange membrane fuel cells are electrochemical converters that…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure…
Unstructured proteins can modulate cellular responses to environmental conditions by undergoing coil-globule transitions and phase separation. However, the molecular mechanisms of these phenomena still need to be fully understood. Here, we…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
The aqueous proton displays an anomalously large diffusion coefficient that is up to 7 times that of similarly sized cations. There is general consensus that the proton achieves its high diffusion through the Grotthuss mechanism, whereby…