Related papers: Water transport through mesoporous amorphous-carbo…
Context. Millimetric observations have measured high degrees of molecular deuteration in several species seen around low-mass protostars. The Herschel Space Telescope, launched in 2009, is now providing new measures of the deuterium…
Beyond the snow line of protoplanetary discs and inside the dense core of molecular clouds, the temperature of gas is low enough for water vapour to condense into amorphous ices on the surface of preexisting refractory dust particles.…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
Water diffusion across the surfaces of materials is of importance to disparate processes such as water purification, ice formation, and more. Despite reports of rapid water diffusion on surfaces the molecular-level details of such processes…
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…
Water is essential to our understanding of the planet-formation process and habitability on Earth. Although trace amounts of water are seen across all phases of star and planet formation, the bulk of the water reservoir often goes…
Planetary systems, ours included, are formed in disks of dust and gas around young stars. Disks are an integral part of the star and planet formation process, and knowledge of the distribution and temperature of inner disk material is…
Debris disks embrace the formation and evolution histories of planetary systems. Recent detections of gas in these disks have received considerable attention, as its origin ties up ongoing disk evolution and the present composition of…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
Context. The synthesis of water is one necessary step in the origin and development of life. It is believed that pristine water is formed and grows on the surface of icy dust grains in dark interstellar clouds. Until now, there has been no…
Interstellar ices are mainly composed of amorphous solid water (ASW) containing small amounts of hypervolatiles, such as O2, whose diffusion-limited reactions play a key role in space chemistry. Although O2 is an important precursor…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
Absorption of ultraviolet radiation by water ice coating interstellar grains can lead to dissociation and desorption of the ice molecules. These processes are thought to be important in the gas-grain chemistry in molecular clouds and…
The processes that govern the evolution of dust and water (in the form of vapor or ice) in protoplanetary disks are intimately connected. We have developed a model that simulates dust coagulation, dust dynamics (settling, turbulent mixing),…
In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of…
Ultraviolet irradiation of ice is of great interest for understanding the chemistry in both atmospheric and astrophysical environments. In interstellar space, photodissociation of H2O molecules can be a driving force behind the chemistry on…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
The study of warm molecular gas in the inner regions of protoplanetary disks is of key importance for the study of planet formation and especially for the transport of H2O and organic molecules to the surfaces of rocky planets/satellites.…
We have used atomistic molecular dynamics (MD) simulations to study the structure and dynamics of water molecules inside an open ended carbon nanotube placed in a bath of water molecules. The size of the nanotube allows only a single file…