Related papers: Energy Redistribution following CO$_2$ Formation o…
Water is ubiquitously important but least known. This perspective features the latest finding of two exotic forms of water called quasisolid and supersolid phases due to the cooperativity and disparity of the O:H-O bond in its segmental…
Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question of alloy is its surface segregation phenomenon. Many recent…
Recent experimental results about the formation of molecular hydrogen on astrophysically relevant surfaces under conditions close to those encountered in the interstellar medium are analyzed using rate equations. The parameters of the rate…
The energy acquisition based on resonant excitations are of great importance in chemical and biological systems. Here, the intramolecular resonant absorption of polarized mid-infrared pulses by bulk water and surface water is investigated…
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.…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
The recombination dynamics of $^3$P oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O$_2$) is followed under conditions representative for cold clouds. It is found that both, formation of ground…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
The mean kinetic energy of protons in water is determined by Deep Inelastic Neutron Scattering experiments, performed above and below the temperature of maximum density and in the supercooled phase. The temperature dependence of this energy…
Recent advances in the high sensitivity spectroscopy have made it possible, in combination with accurate theoretical predictions, to observe for the first time very weak electric quadrupole transitions in a polar polyatomic molecule of…
Conditions in the outer protoplanetary disk during Solar System formation were thought to be favorable for the formation of amorphous water ice (AWI),a glassy phase of water ice. However, subsequent collisional processing could have shock…
A model is proposed for the formation of water ice mantles on grains in interstellar clouds. This occurs by direct accretion of monomers from the gas, be they formed by gas or surface reactions. The model predicts the existence of a…
Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local…
We calculate the net energy per unit time exchanged between two sets of modes in a generic system governed by a three-wave kinetic equation. Our calculation is based on the property of detailed energy conservation of the triadic resonant…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
We model the temperature and chemical structure of molecular clouds as a function of depth into the cloud, assuming a cloud of constant density n illuminated by an external FUV (6 eV < E < 13.6 eV) flux G_0 (scaling factor in multiples of…
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2…
Centaur 29P/Schwassmann-Wachmann 1 (SW1) is a highly active object orbiting in the transitional Gateway region (Sarid et al. 2019) between the Centaur and Jupiter Family Comet regions. SW1 is unique among the Centaurs in that it experiences…
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…