相关论文: The coupling of the hydrated proton to its first s…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
Aqueous cations permeate subnanoscale pores by crossing free energy barriers dominated by competing enthalpic contributions from transiently decreased ion-solvent and increased ion-pore electrostatic interactions. This commonly accepted…
Graphitic carbon nitride ($g$-CN) has attracted vast interest as a promising inexpensive metal-free photocatalyst for water splitting with solar photons. The heptazine (Hz) molecule is the building block of graphitic carbon nitride. The…
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…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…
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…
Excited state hydrogen transfer (ESHT) is responsible to various photochemical processes of aromatics including photoprotection of nuclear basis. Its mechanism is explained by the internal conversion from aromatic $\pi$$\pi$* to…
The nature of mobility of ions and water molecules in dilute aqueous solutions of electrolytes (at most fifteen water molecules per ion) is investigated. It is shown that the behavior of the mobility coefficients of water molecules and…
We comment some recent unexpected experimental results on proton/deuteron deep inelastic scattering off water molecules in H2O-D2O mixtures (C.A. Chatzidimitrou-Dreismann et al. Phys. Rev. Lett. 79, 2839 (1997)) where a strong dependence of…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…
Understanding the mechanisms of proton energy deposition in matter and subsequent damage formation is fundamental to radiation science. Here we exploit the picosecond (10^-12 s) resolution of laser-driven accelerators to track ultra-fast…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…
The kinetic Monte Carlo simulations are employed to study the proton conductivity for anhydrous heterocyclic based polymers. The proton transport is based on a two-step process called the Grotthuss mechanism. In the referring system the…
Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems unveil microscopic details of such interactions. We uncover a specific hydrogen-bonding motif of the biomolecular building block…