Related papers: The microscopic mechanism of bulk melting of ice
The microscopic mechanism of the melting of a crystal is analyzed by the constant pressure Monte Carlo simulation of a Lennard-Jones fcc system. Beyond a temperature of the order of 0.8 of the melting temperature, we found that the relevant…
Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
Ice formation is ubiquitous in nature, with important consequences in a variety of environments, including biological cells, soil, aircraft, transportation infrastructure and atmospheric clouds. However, its intrinsic kinetics and…
The freezing of colloidal suspensions is encountered in many natural and engineering processes. It can be harnessed through a process known as ice templating, to produce porous materials and composites exhibiting unique functional…
A two-dimensional crystal melts via the proliferation and unbinding of topological defects, yet quantitatively predicting the melting temperature $T_m$ in real systems is challenging. Here we resolve this discrepancy in quantum Hall…
We study in this paper the melting transition of a crystal of fcc structure with the Lennard-Jones potential, by using isobaric-isothermal Monte Carlo simulations. Local and collective updates are sequentially used to optimize the…
In this paper, we apply the method of breaking quantum double symmetries to some cases of defect mediated melting. The formalism allows for a systematic classification of possible defect condensates and the subsequent confinement and/or…
Ice nucleation is a phenomenon that, despite the relevant implications for life, atmospheric sciences, and technological applications, is far from being completely understood, especially under extreme thermodynamic conditions. In this work…
We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a…
We elucidate the interplay between diverse two-dimensional melting pathways and establish solid/hexatic and hexatic/liquid transition criteria via the numerical simulations of the melting transition of two- and three-component mixtures of…
In contrast to three-dimensional (3D) crystals that melt via a first-order transition, two-dimensional (2D) crystals can exhibit various melting scenarios under different temperatures, pressures, and particle interactions, particularly when…
A few experiments have already detected the presence of icosahedral superclusters in undercooled liquids, confirming a possible homogeneous nucleation of such entities as suggested by Franck. These superclusters survive in melts above the…
Iceberg meltwater is a critical freshwater flux from the cryosphere to the oceans. Global climate simulations therefore require simple and accurate parameterisations of iceberg melting. Iceberg shape is an important but often neglected…
The hard sphere model is widely used in description of fluids and solid media as a zero approximation to real systems. Despite the uniqueness of the model, few analytical results are known for it, both for the 2D and 3D cases. In present…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
Molecular dynamics calculations of the fluctuation of bond vibration revealed the shell-resolved kinetics of surface melting of closed-shelled cluster containing 147atoms with Lennard-Jones type interaction. It is found that the surface…
Phase transformations such as freezing typically start with heterogeneous nucleation. Heterogeneous nucleation near a wetting transition, of a crystalline phase is studied. The wetting transition occurs at or near a vapour-liquid transition…