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The aim of this work is to study heat pump cycles, using CO 2 based mixtures as working fluids. Since adding other chemicals to CO 2 moves the critical point and generally equilibrium lines, it is expected that lower operating pressures as…
The evaporation of a binary sessile ethanol-water droplet on an inclined substrate is studied experimentally just below the critical sliding angles for different substrate temperatures. A customized goniometer equipped with a CMOS camera…
Recent high-dispersion spectroscopy from ground-based telescopes and high-precision spectroscopy from space observatories have enabled atmospheric observations of substellar objects, such as brown dwarfs and hot gaseous exoplanets, with…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
Water/glycerol mixtures are common for experiments with biomacromolecules at cryogenic temperatures due to their vitrification properties. Above the glass transition temperature, they undergo liquid-liquid phase separation. Using the novel…
We have constructed three-dimensional models for the equilibrium abundance of molecular hydrogen within diffuse interstellar clouds of arbitrary geometry that are illuminated by ultraviolet radiation. The position-dependent photo-…
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.…
Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
We report comprehensive measurements of the refractive index as a function of wavelength and temperature for four less commonly studied glycols: pentaethylene glycol, hexaethylene glycol, dipropylene glycol (mixture of isomers), and…
Propylene oxide, a favorite target of experimental and theoretical studies of circular dichroism, was recently discovered in interstellar space, further amplifying the attention to its role in the current debate on protobiological…
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,…
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…
On-chip measurement of thermo-optic coefficient (TOC) of samples along with on-chip temperature measurements can be used to compensate for thermal fluctuation induced noise in refractometry using integrated photonic sensors. In this article…
The X-ray emission spectrum of liquid ethanol was calculated using density functional theory and a semi-classical approximation to the Kramers-Heisenberg formula including core-hole-induced dynamics. Our spectrum agrees well with the…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
We have measured optical absorption in mid-infrared spectral range on hydrogen intercalated epitaxial graphene grown on silicon face of SiC. We have used attenuated total reflection geometry to enhance absorption related to the surface and…
We present results of molecular dynamics simulations of water confined in a silica pore. A cylindrical cavity is created inside a vitreous silica cell with geometry and size similar to the pores of real Vycor glass. The simulations are…