Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₆ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.     

Effects of Cooling Rate and Component on the Microstructure and Mechanical Properties of Mg–Zn–Y Alloys

The microstructure and mechanical properties of Mg–6Zn–1Y and Mg–6Zn–3Y(wt%) alloys under different cooling rates were investigated. The results show that the second dendrite arm spacing(SDAS) of Mg–6Zn–1Y and Mg–6Zn–3Y is reduced by 32 and 30% with increasing cooling rates(Rc) from 10.2 to 23 K/s, which can be predicted using a empirical model of SDAS=68 R 0:45:45cand SDAS=73 R 0c, respectively. The compressive strength of both alloys increases with increasing the cooling rate, which is attributed to the increase of volume fraction(Vf) of secondary phases under high cooling rate. The interaction of the cooling rate and component with SDAS has been theoretically analyzed using interdependence theory.     

Multicellular Tumor Spheroids (MCTS) as a 3D In Vitro Evaluation Tool of Nanoparticles

Multicellular tumor spheroid models (MCTS) are often coined as 3D in vitro models that can mimic the microenvironment of tissues. MCTS have gained increasing interest in the nano‐biotechnology field as they can provide easily accessible information on the performance of nanoparticles without using animal models. Considering that many countries have put restrictions on animals testing, which will only tighten in the future as seen by the recent developments in the Netherlands, 3D models will become an even more valuable tool. Here, an overview on MCTS is provided, focusing on their use in cancer research as most nanoparticles are tested in MCTS for treatment of primary tumors. Thereafter, various types of nanoparticles—from self‐assembled block copolymers to inorganic nanoparticles, are discussed. A range of physicochemical parameters including the size, shape, surface chemistry, ligands attachment, stability, and stiffness are found to influence nanoparticles in MCTS. Some of these studies are complemented by animal studies confirming that lessons from MCTS can in part predict the behaviour in vivo. In summary, MCTS are suitable models to gain additional information on nanoparticles. While not being able to replace in vivo studies, they can bridge the gap between traditional 2D in vitro studies and in vivo models.     

Personalized broad learning system for facial expression

Multimedia Tools and Applications - Understanding human emotions through facial expressions is key enabling technology for interactive robots. Most approaches of facial expression recognition are...     

General Decay Synchronization and H ∞ Synchronization of Multi-weighted Coupled Reaction-diffusion Neural Networks

This paper investigates the general decay synchronization and general decay H∞ synchronization problems of multi-weighted coupled reaction-diffusion     

海面油膜的偏振反射特性仿真实验

为了给海面溢油污染识别检测提供理论基础,根据菲涅尔反射公式的偏振反射系数,结合偏振双向反射率因子和粗糙海面的概率密度分布函数,建立了完善的pBRDF模型,仿真在不同太阳入射角度、不同探测器观测角度以及不同海面风速风向等条件下海水和油膜的偏振反射分布函数。结果表明:海水和油膜太阳天顶角为53°和56°时P偏振反射率分别为1.0×10^-5和2.5×10^-5,S偏振反射率随着太阳天顶角的增加而增加;海面风速越大偏振反射率峰值越小;海面风向只改变pBRDF的空间位置;海水和油膜线偏振度空间分布有明显差异。搭建实验平台相机以40°拍摄时,得出海水和油膜的线偏振度分别在0.2~0.4, 0.5~0.7之间,同时表明利用偏振探测获取目标场景的偏振度和偏振角图可提高图像质量。     

Decorating surface charge of graphite nanoplate using an electrostatic coupling agent for 3-dimensional polymer nanocomposite

Here, we report a facile approach to electrostatically couple the surface charges of graphite nanoplate (GNP) fillers and poly(methyl methacrylate) (PMMA) polymer particles using ethylene maleic anhydride (EMA) copolymer as an electrostatic coupling agent. Our strategy involved switching the intrinsic repulsive electrostatic interactions between the directly exfoliated GNPs fillers and the PMMA particles to attractive electrostatic surface interactions for preparing core(PMMA)-shell (GNP) precursor in order to optimizing 3-dimensionally dispersed polymer nanocomposite. As a result, the electrical conductivity of the composites dramatically increased by a factor of 16.7 in the EMA-coupled GNP/PMMA composites compared with that of the EMA-free GNP/PMMA composites. In addition, the percolation threshold was also notably reduced from 0.32 to 0.159 vol% after electrostatic coupling of the GNPs fillers and PMMA particles. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020 , 137, 48390.     

Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.     

Computational Fluid Dynamics Study on a Top-Blown Smelting Process with Lance Failure in an Isa Furnace

JOM - The Isa/Ausmelt smelting technology with a top submerged lance (TSL) has been extensively used in copper smelting processes. However, the TSL is extremely vulnerable to damage and failure...     

Flame Front Deformation Instabilities of Filtration Combustion for Initial Thermal Perturbation

The flame front deformation instability of low-velocity filtration combustion within an inert packed bed is studied based on the initial preheating non-uniformity. Based on the experimental phenomena, an initial thermal perturbation model is numerically proposed so as to predict the deformation behaviors of the flame front instabilities. The numerical prediction indicates that the assumption of an initial thermal perturbation is a feasible explanation as the cause of the flame front inclination instability. As the initial thermal perturbation increases, the phenomena of the flame front break and shrinking instabilities could easily occur at high filtration velocity or low equivalence ratio. Moreover, the evolutions of the flame front break rate and the shrinking rate are quantitatively analyzed.