相关论文: Rate of Homogeneous Crystal Nucleation in molten N…

We present a computer simulation study on the crystal nucleation process in suspensions of hard spheres, fully taking into account the solvent hydrodynamics. If the dynamics of collodial crystallization were purely diffusive, the crystal…

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…

A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…

Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…

Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular…

The two-step heat treatment method is used to measure the steady state crystal nucleation rate and induction time as a function of temperature in BaO.2SiO2 and 5BaO.8SiO2 glasses. For both glasses, the temperature for maximum nucleation…

We test classical nucleation theory (CNT) in the case of simulations of deeply supercooled, high density liquid silica, as modelled by the BKS potential. We find that at density $\rho=4.38$~g/cm$^3$, spontaneous nucleation of crystalline…

One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed experimentally to near the homogeneous nucleation temperature…

As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…

We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…

Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unraveled. Crystal nucleation, the early…

The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical…

The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with…

The isothermal nucleation kinetics in Al-Sm metallic glasses with low Sm concentrations (xSm) was studied using molecular dynamics simulations in order to calculate time-temperature-transformation curves. The average delay time of Al…

In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…

We determined bulk crystal nucleation rates in aqueous suspensions of charged spheres at low metastability. Experiments were performed in dependence on electrolyte concen-tration and for two different particle number densities. The…

Nucleation and growth of solids from solutions impacts many natural processes and are fundamental to applications in materials engineering and medicine. For a crystalline solid, the nucleus is a nanoscale cluster of ordered atoms, which…

Accurate estimate of nucleation rate is crucial for the study of ice nucleation and ice-promoting/anti-freeze strategies. Within the framework of Classical Nucleation Theory (CNT), the estimate of ice nucleation rate is very sensitive to…

We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million…

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…