Related papers: Topological characterization of crystalline ice st…
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,…
\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…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
The structure of very high-density amorphous (VHDA) ice has been modelled by positionally disordering three crystalline phases, namely ice IV, VI and XII. These phases were chosen because only they are stable or metastable in the region of…
We describe a comprehensive model for the formation and morphological development of atmospheric ice crystals growing from water vapor, also known as snow crystals. Our model derives in part from empirical measurements of the intrinsic ice…
We investigate experimentally and numerically the defect configurations emerging when a cholesteric liquid crystal is confined to a spherical shell. We uncover a rich scenario of defect configurations, some of them non-existent in nematic…
The unsteady motion of a gas-liquid interface, such as during splashing or atomization, often results in complex liquid structures embedded in the ambient fluid. Here we explore the use of skeletonization to identify the minimum amount of…
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…
We investigated the structural and dynamical properties of a tetrahedrally coordinated crystalline ice from first principles based on density functional theory within the generalized gradient approximation with the projected augmented wave…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the process of bulk melting in hexagonal ice. Our simulations show…
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…
The structure and properties of water or ice are of great interest to researchers due to their importance in the biological, cryopreservation and environmental fields. Hexagonal ice (Ih) is a common ice phase in nature and has been…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
Context: The gas density structure of the cold molecular phase of the interstellar medium is the main controller of star formation. Aims: A theoretical framework is proposed to describe the structural content of the density field in…
One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed experimentally to near the homogeneous nucleation temperature…
(Abridged) The observed presence of pure CO2 ice in protostellar envelopes is attributed to thermally induced ice segregation, but a lack of quantitative experimental data has prevented its use as a temperature probe. Quantitative…
We study the phase behaviour of cholesteric liquid crystal shells with different geometries. We compare the cases of tangential and no anchoring at the surface, focussing on the former case, which leads to a competition between the…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…