Related papers: How Crystalline is Low-Density Amorphous Ice?
It has been suggested that high-density amorphous (HDA) ice is a structurally arrested form of high-density liquid (HDL) water, while low-density amorphous (LDA) ice is a structurally arrested form of low-density liquid (LDL) water. Recent…
Phases with distinct thermodynamic properties must differ in their underlying distributions of microscopic structures. While ordered phases are readily distinguished by unit cells and space groups, the local structural basis differentiating…
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…
We describe the phase diagram of amorphous solid water by performing molecular dynamics simulations. Our simulations follow different paths in the phase diagram: isothermal compression/decompression, isochoric cooling/heating and isobaric…
Previous studies of the structure of liquid water under pressure performed by neutron diffraction, allowed us to establish two structural limits in liquid water. These two limits are closely connected to the two known forms of amorphous ice…
Low-density amorphous ice (LDA) is involved in critical cosmological processes and has gained prominence as one of the at least two distinct amorphous forms of ice. Despite these accolades, we still have an incomplete understanding of the…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
We employ classical molecular dynamics simulations to investigate the molecular-level structure of water during the isothermal compression of hexagonal ice (I$h$) and low-density amorphous (LDA) ice at low temperatures. In both cases, the…
We report elastic and inelastic neutron scattering experiments on different amorphous ice modifications. It is shown that an amorphous structure (HDA') indiscernible from the high-density phase (HDA), obtained by compression of crystalline…
Experiments and computer simulations of the transformations of amorphous ices display different behavior depending on sample preparation methods, and on the rates of change of temperature and pressure to which samples are subjected. In…
We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphization of Ih ice at T=80 K is annealed to T=170 K at various…
Topological data analysis (TDA) is a new emerging and powerful tool to understand the medium range structure ordering of multi-scale data. This study investigates the density anomalies observed during cooling of liquid silica from…
The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…
Here I show that experimental and simulation data on liquid water using vibrational (infrared and Raman) and X-ray (absorption and emission) spectroscopies, as well as recent data from X-ray scattering, are fully consistent with a two-state…
We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition…
Liquid crystals are the prototype of the so-called soft condensed matter. In simple terms they are "structured liquids" that historically have received a lot of interest because they help to generate new concepts and knowledge in Physics,…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…
The structural nature of high-density amorphous ice (HDA), which forms through low-temperature pressure-induced amorphization of the 'ordinary' ice I, is heavily debated. Clarifying this question is not only important for understanding the…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…