Related papers: Multiple Pathways in NaCl Homogeneous Crystal Nucl…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
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…
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…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
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…
Nucleation, the birth of a stable cluster from disorder, is inherently stochastic. Yet up to date, there are no quantitative studies on NaCl nucleation that accounts for its stochastic nature. Here, we report the first stochastic treatment…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
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…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
Viscoelastic phase separation of colloidal suspensions can be interrupted to form gels either by glass transition or by crystallization. With a new confocal microscopy protocol, we follow the entire kinetics of phase separation, from…
Nucleation and growth of solids from solutions impacts many natural processes and are fundamental to applications in materials engineering and medicine. For a crystalline solid, the nucleus is a nanoscale cluster of ordered atoms, which…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
Two-step crystallization via a metastable intermediate phase is often regarded as a non-classical process that lies beyond the framework of classical nucleation theory (CNT). In this work, we investigate two-step crystallization in…
When a system undergoes a transition from a liquid to a solid phase, it passes through multiple intermediate structures before reaching the final state. However, our knowledge on the exact pathways of this process is limited, mainly due to…
With computer simulations of the hard sphere model, we examine in detail the microscopic pathway connecting the metastable melt to the emergence of crystalline clusters. In particular we will show that the nucleation of the solid phase does…
The aggregation of binary colloids of same size and balanced charges is studied by Brownian dynamics simulations for dilute suspensions. It is shown that, under appropriate conditions, the formation of colloidal crystals is dominated by…
Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation…
Nucleation in systems with a metastable liquid-gas critical point is the prototypical example of a two-step nucleation process, in which the appearance of the critical nucleus is preceded by the formation of a liquid-like density…
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…