Related papers: Unexpected water-hydroxide ion structure and diffu…
Recent interferometer observations have found that the D2O/HDO abundance ratio is higher than that of HDO/H2O by about one order of magnitude in the vicinity of low-mass protostar NGC 1333-IRAS 2A, where water ice has sublimated. Previous…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
Low-energy hydrogen irradiation is known to induce bubble formation in tungsten, while its atomistic mechanisms remain little understood. Using first-principles calculations and statistical models, we studied the self-clustering behavior of…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
Recent reports on the spontaneous formation of H2O2(aq) at the air-water interface and the solid-water interface have been sensational. The speculated mechanism at the air-water interface is based on instantaneous ultrahigh electric fields…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
Spontaneous emergence of organized states in materials driven by non-equilibrium conditions is of significant fundamental and technological interest. In many cases, the organized states are complex, hence, with some well-studied exceptions,…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
We study suspensions of hydrophobic charged colloidal spheres dispersed in a demixed oil-water mixture by means of a modified Poisson-Boltzmann theory, taking into account image charge effects and partitioning of the monovalent ions. We…
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n =…
Ultra-low-crosslinked (ULC) microgels are among the softest colloidal particles nowadays routinely synthesized experimentally. Despite a growing literature of experimental results, their microscopic behavior under crowded conditions is yet…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
A statistical analysis of the geometries of particle trajectories in the supercooled liquid state is reported. We examine two structurally different fragile glass-forming liquids simulated by molecular dynamics. In both liquids, the…
Recent reports on the formation of hydrogen peroxide (H$_2$O$_2$) in water microdroplets produced via pneumatic spraying or capillary condensation have garnered significant attention. How covalent bonds in water could break under such…