Related papers: Hydrogen bonding and percolation in propan-2-ol --…
We use high signal-to-noise ratio, high-resolution VLT-UVES data of Q J0643-5041 amounting to a total of more than 23 hours exposure time and fit the neutral hydrogen, metals and H2 absorption features with multiple-component Voigt…
A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…
In imaging-based studies of flow around solid objects, it is useful to have materials that are refractive-index-matched to the surrounding fluid. However, materials currently in use are usually rigid and matched to liquids that are either…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The temperature dependent stepwise deprotonation of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin is investigated using photoelectron spectroscopy. An abundance of pyrrolic relative to iminic nitrogen and a decrease in the ratio of the amount…
The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…
Although liquid water has been studied for many decades by (X-ray and neutron) diffraction measurements, new experimental results keep appearing, virtually every year. The reason for this is that neither X-ray, nor neutron diffraction data…
The twice-activation method for analysis of experimental viscosity-temperature data reveals a set of interconnected parameters describing the state of the flowing glass-forming liquid in terms of convergation point which describes an…
We study the diffusion of water in weakly-hydrated samples of the smectite clay Na-fluorohectorite. The quasi one-dimensional samples are dry compounds of nano-layered particles consisting of ~ 80 silicate platelets. Water diffuses into a…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
1,2-Ethanediol, 1,2-propanediol and their aqueous solutions are widely used as heat transfer fluids. Their thermal conductivity is a vital physical property, yet there are only few reports in literature. In this paper, thermal conductivity…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
The fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5 to 16 eV. Four distinct ion species are identified: $\text{H}^{-}$, $\text{O}^{-}$, $\text{OH}^{-}$, and…
When irradiated with violet light, hexaazatrinaphthylene (HATN) extracts a hydrogen atom from an alcohol forming a long-living hydrogenated species. The apparent kinetic isotope effect for fluorescence decay time in deuterated methanol…
We use both chirped-pulse Fourier transform and frequency modulated absorption spectroscopy to study the rotational spectrum of 2-methoxyethanol in several frequency regions ranging from 8.7-500 GHz. The resulting rotational parameters…
(Abridged). In this paper, we present results from a large set of numerical simulations that demonstrate that H2 formation occurs rapidly in turbulent gas. Starting with purely atomic hydrogen, large quantities of molecular hydrogen can be…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R_mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including…