Related papers: Peculiar points in the phase diagram of the water-…
An extensive series of neutron diffraction experiments and molecular dynamics simulations has shown that mixtures of methanol and water exhibit extended structures in solution despite the components being fully miscible in all proportions.…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
In this paper we investigate the possibility to detect the hypothesized liquid-liquid critical point of water in supercooled aqueous solutions of salts. Molecular dynamics computer simulations are conducted on bulk TIP4P water and on an…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
Water is the most important liquid in the Universe. At the same time it is the most anomalous liquid. It demonstrates several dozens of anomalies, among which are density anomaly, diffusion anomaly etc. Anomalous behavior of water is a…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid-liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical…
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise…
We introduce a model of water contemplating true supercooled-liquid states that, as such, are metastable with respect to the crystalline-solid ones. Its numerical solutions reproduce from Speedy-Angell's stability-limit picture to Poole et…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the anomalous properties of supercooled water may be caused by a critical point that terminates a line of liquid-liquid separation of lower-density and higher-density…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
In the paper the behavior of density (or specific volume), the heat of evaporation and entropy per molecule for normal and heavy water on their coexistence curves is discussed. The special attention is paid on the physical nature of the…
Tetrahedral liquids such as water and silica-melt show unusual thermodynamic behavior such as a density maximum and an increase in specific-heat when cooled to low temperatures. There is a debate in the literature whether these phenomena…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…
Supercooled liquid state is a particularly interesting state in that it exhibits several unusual physical properties. To illustrate, the liquid displays a single peak relaxation frequency at high temperatures, which splits into $\alpha$…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
Recent experiments and theoretical studies strongly indicate that water exhibits a liquid-liquid phase transition (LLPT) in the supercooled domain. An open question is how the LLPT of water can affect the properties of aqueous solutions.…