相关论文: Structural transformation in supercooled water con…
Nucleation in the supercooled Yukawa system is relevant for addressing current challenges in understanding a range of crystallizing systems including white dwarf (WD) stars. We use both brute force and seeded molecular dynamics simulations…
The possibility of observing a glass transition in water before crystallisation occurs has been debated vigorously but inconclusively over five decades [1,2]. For two decades a glass transition at 136K [2,3] was accepted but this transition…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature,…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
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…
Supercooled water exhibits a breakdown of the Stokes-Einstein relation between the diffusion constant $D$ and the alpha relaxation time $\tau_{\alpha}$. For water simulated with the TIP5P and ST2 potentials, we find that the temperature of…
The formation of clusters in supercooled liquids close to the glass transition temperature is described by rate equations in which the coefficients are determined on physical grounds rather than in terms of thermodynamic quantities such as…
We perform molecular dynamics (MD) simulations of the crystallization process in binary Lennard-Jones systems during heating and cooling to investigate atomic-scale crystallization kinetics in glass-forming materials. For the cooling…
Based on neutron wide-angle diffraction and small-angle neutron scattering experiments, we show that there is a correlation between the preparational conditions of amorphous ice structures, their microscopic structural properties, the…
In 1897 Ostwald formulated his step rule for formation of the most stable crystal state for a system with crystal polymorphism. The rule describes the irreversible way a system converts to the crystal with lowest free energy. But in fact…
The growth history of the inner core is inherently linked to the thermal history of the Earth. The crystallization of the inner core may have been delayed by supercooling, and went through an initial phase of fast growth after the…
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…
The structural dynamics of ice in the freezing - thawing process has been studied in the context of the concept of two-phase water. It was previously shown that water is a two-phase system consisting of free and bound (liquid crystal)…
We study the hydrodynamics of quantum 4He crystal oscillations in a superfluid liquid with involving the dynamics of atomically rough surfaces. It is shown that, due to enhancement of the kinetic growth coefficient as the temperature…
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the anomalous properties of supercooled water may be caused by a critical point that terminates a line of liquid-liquid separation of lower-density and higher-density…
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…
By the adoption of a quaternion orientational order parameter to describe solidification, the topological origins of the thermal transport properties of crystalline and non-crystalline solid states are considered herein. Global…
We present a partial free energy profile for the homogeneous nucleation of ice using an all-atom model of water at low supercooling, at which ice growth dynamics are reasonably accessible to simulation. We demonstrate that the free energy…