相关论文: Beyond Local Structures In Critical Supercooled Wa…
We develop a series of molecular dynamics computer simulations of liquid water, performed with a polarizable potential model, to calculate the spinodal line and the curve of maximum density inside the metastable supercooled region. After…
Liquid water has anomalous liquid properties, such as its density maximum at 4\degree C. An attempt at theoretical explanation proposes a liquid-liquid phase transition line in the supercooled liquid state, with coexisting low-density (LDL)…
Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
An experimental proposal to test the existence of a liquid-liquid critical point in water, based on high pressure calorimetric measurements, is presented on this paper. Considering the existence of an intramolecular correlation in the water…
The existence of a 'crossover region' in glass-forming liquids has long been considered as a general phenomenon that is as important as the glass transition. One potential origin for the crossover behavior is a liquid-to-liquid phase…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
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…
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid-liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical…
Machine-learning (ML) has become a key workhorse in molecular simulations. Building an ML model in this context, involves encoding the information of chemical environments using local atomic descriptors. In this work, we focus on the Smooth…
Within the so-called "no-man's land" between about 150 and 235 K, crystallization of bulk water is inevitable. The glasslike freezing and a liquid-to-liquid transition of water, predicted to occur in this region, can be investigated by…
The supercritical state is currently viewed as uniform on the pressure-temperature phase diagram. Supercritical fluids have the dynamic motions of a gas but are able to dissolve materials like a liquid. They have started to be deployed in…
The hydrodynamic description of a superfluid is usually based on a two-fluid picture. In this thesis, basic properties of such a relativistic two-fluid system are derived from the underlying microscopic physics of a complex scalar quantum…
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…
In the past decade, a literary phrase "No man's land" has been flooded in the scientific papers. The expression is used to describe a meta-stable region in the phase-diagram that cannot be accessed by experiments. It has been claimed based…
We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of…
We have developed a scaled parametric equation of state to describe and predict thermodynamic properties of supercooled water. The equation of state, built on the growing evidence that the critical point of supercooled liquid-liquid water…
We use extensive computer simulations to probe local thermodynamic equilibrium (LTE) in a quintessential model fluid, the two-dimensional hard-disks system. We show that macroscopic LTE is a property much stronger than previously…
Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H$_2$O and D$_2$O, however with different temperature dependences for the two isotopes. It is often noted that comparing the…