Related papers: Unexpected water-hydroxide ion structure and diffu…
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…
Liquid water is not only of obvious importance but also extremely intriguing, displaying many anomalies that still challenge our understanding of such an a priori simple system. The same is true when looking at nanoconfined water: The…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long…
We study, by Monte Carlo simulations, a coarse-grained model of a water monolayer between hydrophobic walls at partial hydration, with a wall-to-wall distance of about 0.5 nm. We analyze how the diffusion constant parallel to the walls,…
Clays control carbon, water and nutrient transport in the lithosphere, promote cloud formation5 and lubricate fault slip through interactions among hydrated mineral interfaces. Clay mineral properties are difficult to model because their…
Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if those protein channels provide environments similar to the aqueous solution hydration environment. Indeed, bulk aqueous solution is an…
We calculate the ion distributions around an interface in fluid mixtures of highly polar and less polar fluids (water and oil) for two and three ion species. We take into account the solvation and image interactions between ions and…
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…
The structure of ionic adsorption layers is studied via a proper thermodynamic treatment of the electrostatic and non-electrostatic interactions between the surfactant ions as well as of the effect of thermodynamic non-locality. The…
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…
It has been recently shown that a colloidal monolayer, e.g., formed at a fluid interface or by means of a suitable confining potential, exhibits anomalous collective diffusion. This is a consequence of the hydrodynamic interactions mediated…
It is proposed that the rapid observed homogeneous nucleation of ice dust in a cold, weakly-ionized plasma depends on the formation of hydroxide (OH$^-$) by fast electrons impacting water molecules. These OH$^{-}$ ions attract neutral water…
A number of basic scientific questions relating to ion conduction in homogeneously disordered solids are discussed. The questions deal with how to define the mobile ion density, what can be learned from electrode effects, what is the ion…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
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…
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 necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the…
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…