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High-resolution ALMA observations have revealed asymmetric dust crescents in several protoplanetary disks, suggesting efficient dust trapping mechanisms potentially linked to gas vortices. While such features have been associated with…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
Millimeter-sized, spherical silicate grains abundant in chondritic meteorites, which are called as chondrules, are considered to be a strong evidence of the melting event of the dust particles in the protoplanetary disk. One of the most…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
Cyclodextrins (CD) are a family of oligosaccharides with a toroid shape, which exhibit a remarkable ability to include guest molecules in their internal cavity providing a hydrophobic environment for poorly soluble molecules. Recently new…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…
Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Following the mainstream of extensive investigations of compressed polyhydrides, in this work we demonstrate that small (4 atom %)…
Freeze-thaw cycles can be regularly observed in nature in water and are essential in industry and science. Objects present in the medium will interact with either an advancing solidification front during freezing or a retracting…
We report measurements of the diffusion of atomic hydrogen in single crystalline VO2 micro/nanobeams by direct exposure to atomic hydrogen, without catalyst. The atomic hydrogen is generated by a hot filament, and the doping process takes…
Multi-wavelength observations indicate that the intracluster medium in some galaxy clusters contains cold filaments, while their formation mechanism remains debated. Using hydrodynamic simulations, we show that cold filaments could…
Passive droplet transport mechanisms, in which continuous external energy input is not required for motion, have received significant attention in recent years. Experimental studies of such mechanisms often ignore, or use careful treatments…
Using archival data from ATCA, WSRT, and the VLA, we have analyzed the HI emission of 22 tidal tail regions of the Mullan et al. sample of pairwise interacting galaxies. We have measured the column densities, line-of-sight velocity…
In gas evolving electrolysis, bubbles grow at electrodes due to a diffusive influx from oversaturation generated locally in the electrolyte by the electrode reaction. When considering electrodes of micrometer-size resembling catalytic…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
We have studied solid hydrogen under pressure at low temperatures. With increasing pressure we observe changes in the sample, going from transparent, to black, to a reflective metal, the latter studied at a pressure of 495 GPa. We have…