相关论文: The microscopic mechanism of bulk melting of ice

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…

In a large variety of ideal crystals we found that when rapidly migrating atoms squash or annihilate a neighbouring vacancy and produce a disordered cluster, the heat of migration stored in the system exceeds the enthalpy increase required…

Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…

Our previous molecular dynamic simulation studies of simple two-dimensional (2D) systems \cite{matt_big} suggested that both geometrical defects (localized, large-amplitude deviations from hexagonal ordering) and topological defects…

The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…

Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…

Most ice in nature forms thanks to impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these substances remain largely unknown. Here, we have unraveled…

The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…

Melting in two spatial dimensions, as realized in thin films or at interfaces, represents one of the most fascinating phase transitions in nature, but it remains poorly understood. Even for the fundamental hard-disk model, the melting…

We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…

Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…

Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…

The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular…

The melting transition of two-dimensional (2D) systems is a fundamental problem in condensed matter and statistical physics that has advanced significantly through the application of computational resources and algorithms. 2D systems…

We show that condensation is an efficient particle growth mechanism, leading to growth beyond decimeter-sized pebbles close to an ice line in protoplanetary discs. As coagulation of dust particles is frustrated by bouncing and…

We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…

The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…

The premelting of ice is well known, but little is known about how the premelted and solid surfaces convert to each other. In this work, the transition dynamics between two phases are revealed with large-scale molecular dynamics…

Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…

Estimating the homogeneous ice nucleation rate from undercooled liquid water is at the same time crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory.…