Related papers: What Makes a Good Descriptor for Heterogeneous Ice…
One of most intriguing problems of heterogeneous crystal nucleation in droplets is its strong enhancement in the contact mode (when the foreign particle is presumably in some kind of contact with the droplet surface) compared to the…
Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
In contrast to the abundance of work on the anomalous behavior of water, the relationship between the water's thermodynamic anomalies and kinetics of phase transition from metastable water is relatively unexplored. In this work, we have…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
It has been conjectured that roughness plays a role in surface nucleation, the tendency for freezing to begin preferentially at the liquid-gas interface. Using high speed imaging, we sought evidence for freezing at the contact line on…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
In the denser and colder ($\leq$20 K) regions of the interstellar medium (ISM), near-infrared observations have revealed the presence of sub-micron sized dust grains covered by several layers of H\textsubscript{2}O-dominated ices and…
Condensation and frost formation degrade the heat transfer performance of air-conditioners and refrigerators. Yet, the frost formation mechanism has not been fully understood. In the present study, we numerically investigated H2O droplets…
One of the most outstanding issues in exoplanet characterization is understanding the prevalence of obscuring clouds and hazes in their atmospheres. The ability to predict the presence of clouds/hazes a priori is an important goal when…
The study of neutron rich matter, present in neutron star, proto-neutron stars and core-collapse supernovae, can lead to further understanding of the behavior of nuclear matter in highly asymmetric nuclei. Heterogeneous structures are…
We discuss the problem of proton motion in Hydrogen bond materials with special focus on ice. We show that phenomenological models proposed in the past for the study of ice can be recast in terms of microscopic models in close relationship…
Supercapacitors or ultracapacitors are promising for efficient energy storage applications, owing to their high power density, high charge-discharge rates, and long cycle life performance. To achieve this goal, a large specific surface…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…
We investigate how the existence of hydrogen molecules on grain surfaces may affect H$_2$ formation efficiency in diffuse and translucent clouds. Hydrogen molecules are able to reduce the desorption energy of H atoms on grain surfaces in…
We present the modeling results of deuterium fractionation of water ice, H2, and the primary deuterium isotopologues of H3+ adopting physical conditions associated with the star and planet formation process. We calculated the deuterium…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
The 4.62 micron absorption band, observed along the line-of-sight towards various young stellar objects, is generally used as a qualitative indicator for energetic processing of interstellar ice mantles. This interpretation is based on the…
We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…