Related papers: Multi-step nucleation of nanocrystals in aqueous s…
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
It has long been assumed the Earth's solid inner core started to grow when molten iron cooled to its melting point. However, the nucleation mechanism, which is a necessary step of crystallization, has not been well understood. Recent…
The phenomenon of salt creeping along a free surface remains only partially understood, particularly with respect to its dynamics. In this work, combining a theoretical model with controlled experiments, we identify three distinct kinetic…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
We study the conditions under which and how an imposed cluster of fixed colloidal particles at prescribed positions triggers crystal nucleation from a metastable colloidal fluid. Dynamical density functional theory of freezing and Brownian…
In this work we study morphological characteristics of the critically-sized crystalline nuclei at initial stage of the shear-induced crystallization of a model single-component amorphous (glassy) system. These characteristics are estimated…
Crystallization and vitrification of tetrahedral liquids are important both from a fundamental and a technological point of view. Here, we study via extensive umbrella sampling Monte Carlo computer simulations the nucleation barriers for a…
Nucleosynthesis, on the surface of accreting neutron stars, produces a range of chemical elements. We perform molecular dynamics simulations of crystallization to see how this complex composition forms new neutron star crust. We find…
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…
The paper presents the results of investigation of the structure of porous condensates of Ag-NaCl and Cu-NaCl composition; chemical and phase compositions and dimensions of nanoparticles, produced from the vapour phase by EBPVD method.…
Static recrystallization is an important aspect of metal processing. The initial stage of recrystallization - nucleation of new grains - determines its later stages. The accepted mechanisms of recrystallization nucleation are based on the…
Most substances can crystallise into two or more different crystal lattices, called polymorphs. Despite this, there are no systems in which we can quantitatively predict the probability of one competing polymorph forming, instead of the…
A recent description of diffusion-limited nucleation based on fluctuating hydrodynamics that extends classical nucleation theory predicts a very non-classical two-step scenario whereby nucleation is most likely to occur in…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to…
Equilibrium relationships involving solids are based on bulk thermodynamic properties that concern ideal crystals of infinite size. However, real processes towards equilibrium imply development of finite molecular-scale entities. The…
We have developed an original setup using microfluidic tools allowing one to produce continuously monodisperse microreactors ($\approx 100$ nL), and to control their temperatures as they flow in the microdevice. With a specific…