相关论文: Energy Redistribution following CO$_2$ Formation o…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
Using an activation mechanism reproducing facilitation, a dynamic phase transition triggered by a few active molecules was recently found in a supercooled model liquid. Prompted by this finding we investigate the presence of a similar…
Context. The diffusion of volatile species on amorphous solid water ice affects the chemistry on dust grains in the interstellar medium as well as the trapping of gases enriching planetary atmospheres or present in cometary material. Aims.…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
Context: The presence of water in the wind of the extreme carbon star IRC+10216 has been confirmed by the Herschel telescope. The regions where the high-J H2O lines have been detected are close to the star at radii r \geq 15 R\ast. Aims: We…
Photons excited into ground state modes at finite temperature display partitioning among photon phases, lifetimes and distances travelled since creation. These distributions set the distance from an interface a created photon has some…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
Formaldehyde (H2CO) is one of the most abundant molecules observed in the icy mantle covering interstellar grains. Studying its evolution can contribute to our understanding of the formation of complex organic molecules in various…
Sulfur dioxide (SO2) is a sulfur-containing molecule expected to exist as a solid in the interstellar medium (ISM). In this study, we performed laboratory experiments and computational analyses on the surface reactions of solid SO2 with…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H$_2$O and D$_2$O, however with different temperature dependences for the two isotopes. It is often noted that comparing the…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
Because chemical reactions on/in cosmic ice dust grains covered by amorphous solid water (ASW) play important roles in generating a variety of molecules, many experimental and theoretical studies have focused on the chemical processes…
Irradiation of isolated water molecules by few-cycle pulses of intense infrared laser light can give rise to ultrafast rearrangement resulting in formation of the H2+ ion. Such unimolecular reactions occur on the potential energy surface of…
Water is an important reservoir species for oxygen in interstellar space and plays a key role in the physics of star formation through cooling by far-infrared emission. Whilst water vapour is present at high abundances in the outflows of…
Molecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of water at a fixed density. To describe water molecules, we used…
The dissolution and microfluidic mass transfer of carbon dioxide in water at high-pressure conditions are crucial for a myriad of technological applications, including microreactors, extractions, and carbon capture, utilization, and…
The heat capacities of ice and water at ambient pressure are reexamined to build an intrinsic correlation between H2O molecular motions and the heat capacity. Based on the evolution of H2O molecular motions, a satisfactory description of…
After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitatively attributed to a mixture of ordered and…