A universal deep learning-based framework towards fully ab initio simulation of atmospheric aerosol nucleation

Atmospheric aerosol nucleation contributes to around half of cloud condensation nuclei globally. Despite the importance for climate, detailed nucleation mechanisms are still poorly understood. Understanding aerosol nucleation dynamics is hindered by non-reactivity of force fields and high computational costs due to rare event nature of aerosol nucleation. Developing reactive force fields for nucleation systems are even more challenging than covalently bonded materials because of wide size range and high dimensional characteristics of non-covalent hydrogen bonding bridging clusters. Here we proposes a system transferable framework to train an accurate reactive force field (FF) based on deep neural network (DNN) and further bridges the DNN-FF based molecular dynamics (MD) with cluster kinetics model based on Poisson distributions of reactive events to overcome high computational costs from direct MD. We found that previously reported acid-base formation rates tend to be underestimated several times, emphasizing acid-base nucleation observed in multiple environments should be revisited.

High-yield synthesis of CsPbBr3 nanoparticles: Diphenylphosphine as a reducing agent and its effect in Pb-seeding nucleation and growth

Based on the reported nucleation mechanisms for CsPbX3 and II-VI/IV-VI quantum dots, CsPbBr3 nanoparticles with a high reaction-yield, up to 393% mass-increment, were synthesized by the hot-injection method. The introduction of diphenylphosphine (DPP) as a reducing agent improved nanoparticle nucleation and growth, giving out evidence for Pb-seeding in CsPbBr3 nanoparticles formation. Additionally, a clear influence of the DPP in a CsPbBr3-Cs4PbBr6 incomplete phase transformation was observed, marked by the appearance of several PbBr2 nanoparticles, indicating the need for an improved ratio between the stabilizing agents and the precursors, due to the increased number of nucleation sites produced by the DPP. The resulting CsPbBr3 nanoparticles showed high quality, as they displayed 70%-90% photoluminescence quantum yield (PLQY), narrow size distribution with an average nanoparticle size of ~10 nm and the characteristic cubic morphology reported in previous works. This increment in CsPbBr3 nanoparticles’ reaction yield will contribute to making them a more attractive option for different optoelectronic applications.

Potassium Sulfate: A New Candidate to Explore Non-Photochemical Laser-Induced Nucleation Mechanisms

In this paper, we report a study on the nucleation behavior of potassium sulfate (K2SO4) from aqueous solutions under the influence of unfocused nanosecond laser pulses. The objective is to contribute to the general understanding of the Non-Photochemical Laser-Induced Nucleation (NPLIN) mechanism. First, the influence of several parameters such as supersaturation as well as laser parameters (pulse energy, number of pulses, and laser polarization) on induction time, probability of nucleation and mean number of crystals in comparison with spontaneous nucleation was investigated. Then, we examined the influence of gas composition (i.e., degassing and gas bubbling (CO2 and N2)) of the supersaturated solutions on the NPLIN kinetics, showing no correlation between gas content (or nature) on the crystallization behavior. Our study questions the role of impurities within the solution regarding the mechanism of laser-induced nucleation.

Growth onset of perylene-based nanocrystals

The wide application of organic nanocrystals requires a deeper understanding of their nucleation mechanisms. In particular, the onset of nucleation still needs to be elucidated, although tremendous efforts have already been made in both experimental and simulation studies. In this research, we conduct molecular dynamics (MD) simulations, supported by quantum mechanical (DFT) calculations, to understand the mechanisms of the nucleation onset of organic perylene nanocrystals. Our DFT calculations indicate that face-to-face and face-to-edge molecular stacking can ultimately lead to the formation of a herringbone-style perylene nanocrystal. On the other hand, the results of MD simulations show the formation of clusters, which continues with the crystal nucleation in the form of unidirectional or multidirectional growth, depending on the feeding rate of perylene molecule in vacuum. This research helps to better understand the control of the growth of organic nanocrystals in modern nanotechnology.

Vortices Nucleation By Inherent Fluctuations In Nematic Liquid Crystal Cells

Multistable systems are characterized by exhibiting domain coexistence, where each domain accounts for the different states. In the case of these systems are described by vectorial fields, domains are connected through topological defects. Vortices are one of the most frequent and studied topological defect points. Optical vortices are equally relevant for their fundamental features as beams with topological features and their applications in image processing, telecommunications, optical tweezers, and quantum information. The interaction of light beams with matter vortices in liquid crystal cells is a natural source of optical vortices. The rhythms that govern the emergence of matter vortexes due to fluctuations are not established. Here we investigate the nucleation mechanisms of the matter vortices in liquid crystal cells and establish statistical laws that govern them. Based on a stochastic amplitude equation, the law for the number of nucleated vortices as a function of anisotropy, voltage, and noise level intensity is set. Experimental observations in a nematic liquid crystal cell with homeotropic anchoring and a negative anisotropic dielectric constant under the influence of a transversal electric field show a fair agreement with the theoretical findings.

Investigation into Microstructure Evolution of Co–Ni–Cr–W–Based Superalloy During Hot Deformation

Hot compression tests were conducted using a Gleeble 3500 thermomechanical simulator at temperatures ranging from 1,000 to 1,200°C with the strain rate ranging from 0.1 to 10 s−1. Electron backscatter diffraction (EBSD) technique was employed by investigating the microstructure evolution during hot deformation. Microstructure observations reveal that deformation temperatures and strain rates have a significant effect on the DRX process. It is found that the fraction and grain size of DRX increase with the decreasing deformation temperature, along with the increasing high-angle grain boundaries (HAGBs). The fraction of DRX first decreases and then increases with the increase of strain rates. It is noted that there are both the nucleation mechanisms of discontinuous dynamic recrystallization (DDRX) and continuous dynamic recrystallization (CDRX) during the DRX process for Co–Ni–Cr–W–based superalloys. DDRX and CDRX are the primary and subsidiary nucleation mechanisms of DRX, respectively. It is also found that deformation temperatures and strain rates have almost no effect on the primary and subsidiary nucleation mechanisms of DRX. At the temperature above 1,150°C, the complete DRX occurred with the average grain sizes of about 25.32–29.01 μm. The homogeneity and refinement of microstructure can be obtained by selecting the suitable hot deformation parameters.