Related papers: Mechanistic insights into water autoionization
Partitioning and transport of water and small solutes into and through nanopores is important to a variety of chemical and biological processes and applications. Here we study the partitioning of positive ions of increasing size into the…
Hydrogen recombination is one of the most important atomic processes in many astrophysical objects such as Type II supernova (SN~II) atmospheres, the high redshift universe during the cosmological recombination era, and H II regions in the…
We examine phase separation in aqueous mixtures due to preferential solvation with a low-density solute (hydrophilic ions or hydrophobic particles). For hydrophilic ions, preferential solvation can stabilize water domains enriched with…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
Water dimer $(\text{H}_2\text{O})_2$ -- a vital component of the earth's atmosphere -- is an important prototypical hydrogen-bonded system. It provides direct insight into fundamental chemical and biochemical processes, e.g., proton…
Radiation hydrodynamical transport of ionization fronts in the next generation of cosmological reionization simulations holds the promise of predicting UV escape fractions from first principles as well as investigating the role of…
The self-purification process of water streams is studied and the physical-chemical mechanism of it is determined. The naturally occurring self-purification process at the Boyne River site is monitored. Experiments at several creeks and…
Imidazolium-based ionic liquids are widely used in conjunction with molecular liquids for various applications. Solvation, miscibility and similar properties are of fundamental importance for successful implementation of theoretical…
We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
Liquid water at ambient temperature displays ultrafast molecular motions and concomitant fluctuations of very strong electric fields originating from the dipolar H2O molecules. We show that such random intermolecular fields induce tunnel…
Dissolved ions can alter the local permittivity of water, nevertheless most theories and simulations ignore this fact. We present a novel algorithm for treating spatial and temporal variations in the permittivity and use it to measure the…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
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…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
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…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
Water isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy. Separation of…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…