Related papers: The hydration state of HO$^-$(aq)
The behavior of the subsystem of hydrogen atoms of the KIO_3*HIO_3 crystal, whose IR absorption spectra exhibit equidistant submaximums in the vicinity of the maximums in the frequency range of stretching and bending vibrations of OH bonds,…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
Water is the main component of interstellar ice mantles, is abundant in the solar system and is a crucial ingredient for life. The formation of this molecule in the interstellar medium cannot be explained by gas-phase chemistry only and its…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
The dynamics of the approach to equilibrium of the hydrogen atom is investigated numerically through a Monte Carlo procedure. We show that, before approaching ionization, the hydrogen atom may live in a quasi-equilibrium state,…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
Active-elastic instabilities are common phenomena in the natural world which have the aspect of sudden mechanical morphings. Frequently, the driving force of the instability mechanisms has a chemo-mechanical nature which makes these kind of…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Some aspects of direct ion transfer across the water/1,2-dichloroethane are analyzed using a very simple model based on thermodynamic considerations. It was concluded that ion solvation by water molecules may occur in some particular cases…
"Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling and simulation protocols for the estimation of relative…
Ion-molecule reactions between clusters of H$_2$/D$_2$ and O$_2$ in liquid helium nanodroplets were initiated by electron-induced ionization (at 70 eV). Reaction products were detected by mass spectrometry and can be explained by a primary…
In part I of this paper the electric behaviour of pure water is described by an interstitial-ice model, the so-called Protonic-Semiconductor Interstitial-Ice or PSII model. Liquid water consists of an intact ice-like lattice with a…
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspecific contributions accounting for packing…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
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…
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…
The transition between atomic and molecular hydrogen is associated with important changes in the structure of interstellar clouds, and marks the beginning of interstellar chemistry. Because of the relatively simple networks controlling…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
The free energies to evacuate the first hydration shell around a solute and a cavity defined by the first hydration shell depend on the system size. This observation interpreted within the quasichemical theory shows that both the…