Related papers: Homogeneous ice nucleation at moderate supercoolin…
It has been conjectured that roughness plays a role in surface nucleation, the tendency for freezing to begin preferentially at the liquid-gas interface. Using high speed imaging, we sought evidence for freezing at the contact line on…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
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…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…
Homogeneous nucleation processes are important for understanding solidification and the resulting microstructure of materials. Simulating this process requires accurately describing the interactions between atoms, hich is further…
Heterogeneous nucleation is the main path to ice formation on Earth. The ice nucleating ability of a certain substrate is mainly determined by both molecular interactions and the structural mismatch between the ice and the substrate…
Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
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…
Glass-to-glass and liquid-to-liquid phase transitions are observed in bulk and confined water, with or without applied pressure. They result from the competition of two liquid phases separated by an enthalpy difference depending on…
We study the homogeneous nucleation process in Stillinger-Weber silicon in the NVT ensemble. A clear first-order transition from the liquid to crystal phase is observed thermodynamically with kinetic and structural evidence of the…
One of most intriguing problems of heterogeneous crystal nucleation in droplets is its strong enhancement in the contact mode (when the foreign particle is presumably in some kind of contact with the droplet surface) compared to the…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
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…
Transient homogeneous nucleation is studied in the limit of large critical sizes. Starting from pure monomers, three eras of transient nucleation are characterized in the classic Becker-D\"oring kinetic equations with the Turnbull-Fisher…
Two equations for the calculation of the critical energy required for homogeneous nucleation in a superheated liquid, and the related critical radius of the nucleated vapour bubble, are obtained, the former by the direct application of the…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…