Related papers: Negative thermal expansion in ice I polytypes
Among the many ice polymorphs, ice I, that is present in nature at ambient pressure, occurs with two different structures, i.e. the stable hexagonal (Ih) or the metastable cubic (Ic) one. An accurate analysis of cubic ice Ic was missing…
Hexagonal ice ($\rm{I_h}$), the most common structure of ice, displays a variety of fascinating properties. Despite major efforts, a theoretical description of all its properties is still lacking. In particular, correctly accounting for its…
The structure of the recently identified metastable ice XVII, obtained by release of hydrogen from the C$_0$ D$_2$O-H$_2$ compound (filled ice), has been accurately measured by neutron powder diffraction. The diffraction pattern is indexed…
The presence of methanol among the common ice components in interstellar clouds and protostellar envelopes has been confirmed by the James Webb Space Telescope. Methanol is often detected in the gas phase toward lines of sight shielded from…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
Among the over eighteen different forms of water ice, only the common hexagonal phase and a cubic phase are present in nature on Earth. The existence of these two polytypes, almost degenerate in energy, represents one of the most important…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
We report results of MD simulations of amorphous ice in the pressure range 0 - 22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of Ih ice at T = 80 K is annealed to T = 170 K at intermediate pressures in order to…
The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, since in some cases they may be…
Nuclear quantum effects lead to an anomalous shift of the volume of hexagonal ice; heavy ice has a larger volume than light ice. This anomaly in ice increases with temperature and persists in liquid water up to the boiling point. We study…
\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…
Previous experiments and numerical simulations have revealed that a limited number of two- and three-dimensional particle systems contract in volume upon heating isobarically. This anomalous phenomenon is known as negative thermal expansion…
Dissociation of gas hydrates below 240 K leads to the formation of a metastable form of water ice, so called cubic ice (Ic). Through its defective nature and small particle size the surface film composed of such material is incapable of…
Negative thermal expansion materials are important and desirable in science and engineering applications. However, natural materials with isotropic negative thermal expansion are rare and usually unsatisfied in performance. Here, we propose…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
Ice shell dynamics are an important control on the habitability of icy ocean worlds. Here we present a systematic study evaluating the effect of temperature-dependent material properties on these dynamics. We review the published thermal…
This monograph reviews our current understanding of the physical dynamics of ice crystal growth, focusing on the spontaneous formation of complex structures from water vapor (called snow crystals) as a function of temperature,…
Up to 90% of the chemical reactions during star formation occurs on ice surfaces, probably including the formation of complex organics. Only the most abundant ice species are however observed directly by infrared spectroscopy. This study…
We have measured the lattice volume of ice VIII in different pressure-temperature pathways and found isothermal compression at low-temperature conditions makes the volume larger. Ice VIII has become its high-pressure phase with the molar…
Ice crystals growing in highly supersaturated air at temperatures near -5 C exhibit a distinctive, nonplanar dendritic morphology that has not been previously documented or explained. We examine this structure and identify its most…