Related papers: Deciphering water-solid reactions during hydrother…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
The interfacial resistance to evaporation, in particular for the case of water, is a longstanding issue. The previous data on its main characterizing parameter, the accommodation coefficient, manifest a dispersion over three orders of…
Corrosion originates from atomistic reactions occurring at dynamic solid liquid interfaces however, direct experimental observation of these reactions has remained elusive due to the inability to preserve transient interfacial states during…
A model for the formation of cavitation nuclei in liquids has recently been presented with basis in interfacial liquid tension at non-planar solid surfaces of concave form. In the present paper investigations of water-solid interfaces by…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand-canonical-ensemble molecular dynamics (REGC-MD) and apply…
When an experimentalist or a biological mechanism applies an external force onto a cell chemically sticking to its substrate, a reacting 'suction' force, due to the slow penetration of the surrounding fluid between the cell and the…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…
Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO$_{2}$ (silicon dioxide) surface were carried out. Simulations showed that…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
Overheating has emerged as a primary challenge constraining the reliability and performance of next-generation high-performance electronics, such as chiplets and (ultra)wide bandgap electronics. Advanced heterogeneous integration not only…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
The interfacial structure and dynamics of water in a microscopically confined geometry is imaged in three dimensions and on millisecond time scales. We developed a 3D wide-field second harmonic microscope that employs structured…
The main mechanisms and conditions of interaction of lava-like fuel-containing materials (LFCM) with the atmosphere, water and aqueous solutions are presented. The mechanisms of destruction of the LFCM surface, including ion-exchange…
Superhydrophobic surfaces play an important role in the development of new product coatings such as cars, but also in mechanical engineering, especially design of turbines and compressors. Thus a vital part of the design of these surfaces…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
We present a numerical study of the structural correlations associated to gas adsorption/desorption in silica aerogels in order to provide a theoretical interpretation of scattering experiments. Following our earlier work, we use a…
It is widely known that freezing breaks soft, wet materials. However, the mechanism underlying this damage is still not clear. To understand this process, we freeze model, brittle hydrogel samples, while observing the growth of ice-filled…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…