Related papers: Homogeneous ice nucleation at moderate supercoolin…
In this work we study the ice-water interface under coexistence conditions by means of molecular simulations using the TIP4P/2005 water model. Following the methodology proposed by Hoyt and co-workers [J. J. Hoyt, M. Asta and A. Karma,…
The well-known classical nucleation theory (CNT) for the free energy barrier towards formation of a nucleus of critical size of the new stable phase within the parent metastable phase fails to take into account the influence of other…
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 two different models…
We use molecular simulation to calculate the nucleation free energy barrier for the freezing of a 456 atom gold cluster over a range of temperatures. The results show that the embryo of the solid cluster grows at the vapor-surface interface…
Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here…
Supercooling of water can be easily studied with a simple apparatus suitable for the student laboratory. We describe such an apparatus and its capabilities. The parameters influencing supercooling include the initial temperature of the…
The microscopic mechanisms controlling heterogeneous ice nucleation are complex and remain poorly understood. Although good ice nucleators are generally believed to match ice lattice and to bind water, counter examples are often identified.…
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…
I consider the kinetics of water freezing and show that, at small sub-zero temperatures, (i) the time of ice nucleation within the bulk water environment is enormous and therefore cannot take place either in lakes of in living cells; (ii)…
Cloud droplets containing ice-nucleating particles (INPs) may freeze at temperatures above the homogeneous freezing threshold temperature. This process, referred to as immersion freezing, is one of the modulators of aerosol-cloud…
Hard-sphere model systems are well-suited in both experiment and simulations to investigate fundamental aspects of the crystallization of fluids. In experiments on colloidal models of hard-sphere fluids, the uid is unavoidably at contact…
We introduce a general formalism to analyze nucleation phenomena in inhomogeneous media which considers the influence of the metastable phase, which is treated as a heat bath in which clusters are embedded, in the dynamics of the nucleation…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Heterogeneous nucleation is a process wherein extrinsic impurities facilitate freezing by lowering nucleation barriers and constitutes the dominant mechanism for crystallization in most systems. Classical nucleation theory (\textsc{Cnt})…
We used molecular dynamics simulations and the path sampling technique known as forward flux sampling to study homogeneous nucleation of NaCl crystals from supersaturated aqueous solutions at 298 K and 1 bar. Nucleation rates were obtained…
Ice-nucleating proteins (INPs) are a unique class of biological macromolecules that catalyze the freezing of supercooled water far more efficiently than homogeneous nucleation. Their remarkable efficiency has motivated applications across…
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice with substrates of different hydrophilicity. Our study shows…
We investigate a new mechanism for the cosmological QCD phase transition: inhomogeneous nucleation. The primordial temperature fluctuations, measured to be $\delta T/T \sim 10^{-5}$, are larger than the tiny temperature interval, in which…
Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns) and short length scales (nm) involved. On the other hand,…
In spallation neutron sources, liquid mercury is the subject of big thermal and pressure shocks, upon adsorbing the proton beam. These changes can cause unstable bubbles in the liquid, which can damage the structural material. While there…