Related papers: A microscopic approach to crystallization: challen…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
The emergence upon cooling of an ordered solid phase from a liquid is a remarkable example of self-assembly, which has also major practical relevance. Here, we use a recently developed committor-based enhanced sampling method [Kang et al.,…
Droplets abound in nature and technology. In general, they are multicomponent, and, when out of equilibrium, with gradients in concentration, implying flow and mass transport. Moreover, phase transitions can occur, with either evaporation,…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Ice nucleation is greatly important in areas as diverse as climate change, cryobiology, geology or food industry. Predicting the ability of a substrate to induce the nucleation of ice from supercooled water is a difficult problem. Here, we…
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…
Understanding the underlying mechanism of crystal nucleation during solidification is a fundamental aspect in the prediction and control of materials properties. Classical nucleation theory (CNT) assumes that homogeneous nucleation occurs…
The nuclear-matter liquid-gas phase transition induces instabilities against finite-size density fluctuations. This has implications for both heavy-ion-collision and compact-star physics. In this paper, we study the clusterization…
DNA-coated colloids can self-assemble into an incredible diversity of crystal structures, but applications of this technology are limited by poor understanding and control over the dynamical crystallization pathways. To address this…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…
Systems with long-range interactions when quenced into a metastable state near the pseudo-spinodal exhibit nucleation processes that are quite different from the classical nucleation seen near the coexistence curve. In systems with…
We address the crystallization of monodisperse hard spheres in terms of the properties of finite- size crystalline clusters. By means of large scale event-driven Molecular Dynamics simulations, we study systems at different packing…
According to classical nucleation theory, a crystal grows from a small nucleus that already bears the symmetry of its end phase - but experiments with colloids now reveal that, from an amorphous precursor, crystallites with different…
Recent theories of nucleation that go beyond Classical Nucleation Theory predict that diffusion-limited nucleation of both liquid droplets and of crystals from a low-density vapor (or weak solution) begins with long-wavelength density…
One of the intrinsic characteristics of far-from-equilibrium systems is the nonrelaxational nature of the system dynamics, which leads to novel properties that cannot be understood and described by conventional pathways based on…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
The local equilibrium approach previously developed by the Authors [J. Mabillard and P. Gaspard, J. Stat. Mech. (2020) 103203] for matter with broken symmetries is applied to crystalline solids. The macroscopic hydrodynamics of crystals and…
The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…