Related papers: Temperature dependent dynamics in water-ethanol li…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…
There are emerging applications for photothermal conversion utilizing MXene, but the mechanism under these applications related interfacial energy migration from MXene to the attached surface layer is still unknown. In this paper, with…
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself in a large variety of physical manifestations,…
Ethanol (CH3CH2OH) has been detected in interstellar ices within regions associated with the early stages of star and planet formation. Its solid-phase pathways can lead to diverse conditions that can significantly influence its…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
The Brownian motion in water-ethanol mixtures exhibits abnormally large displacements. Using falling-ball viscometry applied to colloidal particles, we experimentally verified that no anomaly exists in the viscosity coefficient of the…
Mixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or nitrobenzene have been investigated based on a whole set of thermophysical properties available in the literature: excess molar functions (enthalpies,…
Controversy exists regarding the possible existence of a transition between the liquid and glassy states of water. Here we use experimental measurements of the entropy, specific heat, and enthalpy of both liquid and glassy water to…
A significant deviation from the Debye model of rotational diffusion in the dynamics of orientational degrees of freedom in an equimolar mixture of ellipsoids of revolution and spheres is found to begin precisely at a temperature at which…
Structure and dynamics of water remain a challenge. Resolving the properties of hydrogen bonding lies at the heart of this puzzle. Here we employ ab initio Molecular Dynamics (AIMD) simulations over a wide temperature range. The total…
Strong correlations between equilibrium fluctuations of the configurational parts of pressure and energy are found in the Lennard-Jones liquid and other simple liquids, but not in hydrogen-bonding liquids like methanol and water. The…
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
We report relaxation dynamics of glycerol-water mixtures as probed by megahertz-to-terahertz dielectric spectroscopy in a frequency range from 50 MHz to 0.5 THz at room temperature. The dielectric relaxation spectra reveal several…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Because of the negative inclination of the solid-liquid phase separation line in water, ice Ih melts on compression. On further increase in pressure the liquid water transforms into a high density metastable glassy state, characterized by a…
We derive an influence action for the heat diffusion equation and from its spectral dependence show that long wavelength hydrodynamic modes are most readily decohered. The result is independent of the details of the microscopic dynamics,…
The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed…