相关论文: Structural precursor to freezing: An integral equa…

In a recent study by some of us, we have proposed a new measure of the structure of a liquid, the softness of the mean-field caging potential, and shown that it can describe the temperature dependence of the dynamics. In this work, we put…

Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A…

Computational models are used here for simulating diffusion-controlled redistribution of hydrogen that is picked up by zirconium-base nuclear fuel cladding during light water reactor operation. Axial localization of hydrogen, leading to…

In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…

We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…

Context. The composition of a protoplanetary disk at a given location does not only depend on temperature and pressure but also on the time dependent transport of matter, such as radial drift of solid bodies, which could release water and…

Using concepts from classical density functional theory (DFT) we investigate the freezing of a two-dimensional (2D) system of ultra-soft particles in a one-dimensional (1D) external potential; a phenomenon often called laser-induced…

We study the collective diffusion in chain structures on anisotropic substrates like (112) bcc and (110) fcc surfaces with deep troughs in the substrate potential corrugation. These chain structures are aligned normal to the troughs and can…

While uniform temperature has no effect on equilibrium properties of hard-core systems, its gradient might substantially change their behaviour. In particular, in hard-disk system subject to temperature difference $\Delta T$ disks are…

Using molecular dynamic simulations we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales…

Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…

We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…

Positional ordering of a two-dimensional fluid of hard disks is examined in such narrow tubes where only the nearest-neighbor interactions take place. Using the exact transfer-matrix method the transverse and longitudinal pressure…

We present the first experimental characterization in molecular fragile glassformers of a 'prepeak that appears significantly below the main peak of the static structure factor. The temperature and density dependences of this prepeak are…

The interaction of objects with a moving solidification front is a common feature of many industrial and natural processes such as metal processing, the growth of single-crystals, the cryopreservation of cells, or the formation of sea ice.…

We show evidence from computer simulations of a universal feature in the atoms dynamics of simple liquids that heralds the freezing transition. We develop a physically transparent model to shed light on the physics responsible for the…

During directional solidification of the solvent in a colloidal suspension, the colloidal particles segregate from the growing solid, forming high-particle-density regions with structure on a hierarchy of length scales ranging from that of…

We investigate a quasi-one-dimensional (Q1D) system of hard spheres confined within a cylindrical pore so narrow that only nearest-neighbor interactions occur. By mapping this Q1D system onto a one-dimensional polydisperse mixture of…

Although the concept of random close packing with an almost universal packing fraction of ~ 0.64 for hard spheres was introduced more than half a century ago, there are still ongoing debates. The main difficulty in searching the densest…

We use computer simulations to explore the manner in which the particle displacements on intermediate time scales in supercooled fluids correlate to their dynamic structural environment. The fluid we study, a binary mixture of hard spheres,…