相关论文: Water Nucleation via Transient Bonds to Oxygen Fun…
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…
Microgels are often discussed as well-suited model system for soft colloids. In contrast to rigid spheres, the microgel volume and, coupled to this, the volume fraction in dispersion can be manipulated by external stimuli. This behavior is…
Structural aspects of crystal nucleation in undercooled liquids are explored using a nonlinear hydrodynamic theory of crystallization proposed recently [G. I. Toth et al., J. Phys.: Condens. Matter 26, 055001 (2014)], which is based on…
In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…
Hydrogen bond patterns, proton ordering, and phase transitions of monolayer ice in two-dimensional hydrophobic confinement are fundamentally different from those found for bulk ice. To investigate the behavior of quasi-2D ice, we perform…
Aims. The mobility of H atoms on the surface of interstellar dust grains at low temperature is still a matter of debate. In dense clouds, the hydrogenation of adsorbed species (i.e., CO), as well as the subsequent deuteration of the…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Aims. Interstellar dust grains, because of their catalytic properties, are crucial to the formation of H2, the most abundant molecule in the Universe. The formation of molecular hydrogen strongly depends on the ability of H atoms to stick…
Frozen water might appear opaque since gas bubbles can get trapped in the ice during the freezing process. They nucleate and then grow near the advancing solidification front, due to the formation of a gas supersaturation region in its…
I examine the molecular dynamics of ice growth from water vapor, focusing on how the attachment kinetics can be augmented by edge-dependent surface diffusion. Although there are significant uncertainties in developing an accurate physical…
There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and…
Contact freezing is a mode of atmospheric ice nucleation in which a collision between a dry ice nucleating particle (INP) and a water droplet results in considerably faster heterogeneous nucleation. The molecular mechanism of such…
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen…
We have used molecular dynamics simulations to study the effect of water on the wetting behavior and the interfacial structure of ionic liquid (IL) 1-ethyl-3-methylimidazolium boron tetrafluoride[EMIM][BF4] droplets on graphite surfaces…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
We have investigated the formation of 10-50 mm long ``ice spikes'' that sometimes appear on the free surface of water when it solidifies. By freezing water under different conditions, we measured the probability of ice spike formation as a…
We demonstrate, for the first time, confinement of the orientation of micron-sized graphitic flakes to a well-defined plane. We orient and rotationally trap lipid-coated highly ordered pyrolytic graphite (HOPG) micro-flakes in aqueous…
We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…