Related papers: Dehydration, Dissolution and Melting of Cyclodextr…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
We conducted experiments to directionally freeze agar hydrogel drops with different polymer concentrations, on a copper substrate maintained at low temperature. Unlike the water droplet studied in the literature, where the liquid part can…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
The photodesorption of icy grain mantles has been claimed to be responsible for the abundance of gas-phase molecules toward cold regions. Being water a ubiquitous molecule, it is crucial to understand its role in photochemistry and its…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…
The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, since in some cases they may be…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages…
We present a series of ab-initio calculations of spectroscopic properties of liquid water at ambient conditions. Our results show that all available theoretical and experimental evidence is consistent with the standard model of the liquid…
Dendrites formation in the course of crystallization presents very general phenomenon, which is analyzed in details via the example of ice crystals growth in deionized water. Neutral molecules of water on the surface are combined into the…
Consistency between theory predictions and measurements and calculations revealed that the skin of ice, containing water molecules with fewer than four neighbours, forms a supersolid phase that is highly polarized, elastic, hydrophobic,…
Controlled crystallization, melting and vitrification are important fundamental processes in nature and technology. However, the microscopic details of these fundamental phenomena still lack understanding, in particular how the cooling rate…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Hydrocarbons are observed in the gas or solid phases of solar system objects, including comets, Trans-Neptunian Objects, planets and their moons. In the presence of water ice in these environments, hydrocarbons-bearing clathrate hydrates…
We study theoretically the thermodynamics, over a broad temperature range (5 C to 125 C), related to hydrated water upon protein unfolding. The hydration effect is modeled as interacting dipoles in an external field, mimicking the influence…
The nanoscale structure of molecular assemblies plays a major role in many ($\mu$)-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are widely used in a variety of applications from…
Water is the main constituent of interstellar ices, and it plays a key role in the evolution of many regions of the interstellar medium, from molecular clouds to planet-forming disks. In cold regions of the ISM, water is expected to be…
Capillary condensation of water is ubiquitous in nature and technology. It routinely occurs in granular and porous media, can strongly alter such properties as adhesion, lubrication, friction and corrosion, and is important in many…