Related papers: Crystal Nucleation in Liquids: Open Questions and …
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
Atmospheric aerosol nucleation contributes to more than half of cloud condensation nuclei globally. The emissions, properties and concentrations of atmospheric aerosols or aerosol precursors could respond significantly to climate change.…
The physics of the glass transition and amorphous materials continues to attract the attention of a wide research community after decades of effort. Supercooled liquids and glasses have been studied numerically since the advent of molecular…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
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…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
In simulations of supercooled, high-density liquid silica we study a range of temperature T in which we find both crystal nucleation, as well as the characteristic dynamics of a glass forming liquid, including a breakdown of the…
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations. Their…
We report on a large scale computer simulation study of crystal nucleation in hard spheres. Through a combined analysis of real and reciprocal space data, a picture of a two-step crystallization process is supported: First dense, amorphous…
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…
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})…
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…
A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order parameter field variables that are shown to evolve slowly via Newton's…
Driven chemical reactions can control the macroscopic properties of droplets, like their size. Such active droplets are critical in structuring the interior of biological cells. Cells also need to control where and when droplets appear, so…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Droplet coalescence is essential in a host of biological and industrial processes, involving complex systems as diverse as cellular aggregates, colloidal suspensions, and polymeric liquids. Classical solutions for the time evolution of…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…