高压辅助法制备红外非线性AgGaGe5Se12、AgGaGeS4晶体

AgGaGe5 Se12、AgGaGeS4非线性晶体在中远红外激光具有良好的应用前景.合成高纯多晶是制备可器件化单晶元件的关键.但S、Se易挥发、高温下饱和蒸气压高,易导致石英坩埚的爆炸,组分偏离化学计量比.为此,本文采用一种新型的高压辅助法合成出大尺寸高纯的多晶原料,解决了石英坩埚爆炸和组份偏离问题,并在此基础上进行了单晶的生长过程.多晶X射线粉末衍射测试结果与模拟图谱或者标准PDF卡片一致;X射线荧光光谱分析得到各元素百分含量非常接近化学计量比,AgGaGe5 Se12中Ag、Ga、Ge、Se各占7.86;、5.08;、23.80;、63.26;,AgGaGeS4中Ag、Ga、Ge、S各占28.22;、18.24;、19.52;、34.02;;单晶透过率测试得到AgGaGe5 Se12、AgGaGeS4透过率分别为60;、70;,证明此方法制备的AgGaGe5 Se12、AgGaGeS4晶体性能优良,展现了该方法在多晶合成的应用潜力.     

NIFTy 3 – Numerical Information Field Theory: A Python Framework for Multicomponent Signal Inference on HPC Clusters

NIFTy , “Numerical Information Field Theory,” is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing the user to focus on the algorithmic design. Under the hood, NIFTy ensures that the discretization of the implemented equations is consistent. This enables the user to prototype an algorithm rapidly in 1D and then apply it to high‐dimensional real‐world problems. This paper introduces NIFTy  3, a major upgrade to the original NIFTy  framework. NIFTy  3 allows the user to run inference algorithms on massively parallel high performance computing clusters without changing the implementation of the field equations. It supports n‐dimensional Cartesian spaces, spherical spaces, power spaces, and product spaces as well as transforms to their harmonic counterparts. Furthermore, NIFTy  3 is able to handle non‐scalar fields, such as vector or tensor fields. The functionality and performance of the software package is demonstrated with example code, which implements a mock inference inspired by a real‐world algorithm from the realm of information field theory. NIFTy  3 is open‐source software available under the GNU General Public License v3 (GPL‐3) at https://gitlab.mpcdf.mpg.de/ift/NIFTy/tree/NIFTy_3 .     

Multiple positive solutions for Schrödinger‐Poisson system involving singularity and critical exponent

In this paper, the existence and multiplicity of positive solutions is established for Schrödinger‐Poisson system of the form where 0 ∈ Ω is a smooth bounded domain in , , and λ > 0 is a real parameter. Combining with the variational method and Nehari manifold method, two positive solutions of the system are obtained.     

Improving the gas barrier,mechanical and thermal properties of poly(vinyl alcohol) with molybdenum disulfide nanosheets

New multifunctional materials with both high structural and gas barrier performances are important for a range of applications. Herein we present a one‐step mechanochemical process to prepare molybdenum disulfide (MoS₂) nanosheets with hydroxy functional groups that can simultaneously improve mechanical strength, thermal conductivity, and gas permittivity of a polymer composite. By homogeneously incorporating these functionalized MoS₂ nanosheets at low loading of less than 1 vol %, a poly(vinyl alcohol) (PVA) polymer exhibits elongation at break of 154%, toughness of 82 MJ/m³, and in‐plane thermal conductivity of 2.31 W/m K. Furthermore, this composite exhibits significant gas barrier performance, reducing the permeability of helium by 95%. Under fire condition, the MoS₂ nanosheets form thermally stable char, thus enhancing the material's resistance to fire. Hydrogen bonding has been identified as the main interaction mechanism between the nanofillers and the polymer matrix. The present results suggest that the PVA composite reinforced with 2D layered nanomaterial offers great potentials in packaging and fire retardant applications. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 406–414     

Nickel Oxide/Graphene Composites: Synthesis and Applications

Nickel oxide (NiO) has emerged as one of the most promising transition-metal oxides (TMOs) for electrochemical capacitors, batteries, catalysis, and electrochromic films, owing to its cost-effectiveness, abundance, and well-defined electrochemical properties. Recent studies have identified that mixing NiO with graphene or graphene derivatives results in novel composites with synergistic effects and superior electrochemical performance. This review summarizes the latest advances in composites of NiO with graphene or graphene derivatives. The synthetic strategies, morphologies, and electrochemical performance of these composites are introduced, as well as their electrochemical applications in supercapacitors, batteries, sensors, catalysis, and so forth. Finally, tentative conclusions and assessments regarding the opportunities and challenges for the future development of these composites and other TMOs/graphene or graphene-derived composites are presented.     

磷酸化调控泛素单体与Rad23A/Ubiquilin-1中泛素结合域互作的检测

泛素（ubiquitin，Ub）是一种广泛存在、高度保守的信号蛋白质，它能够特异性识别成千上万种靶蛋白，以非共价方式行使不同的功能，其中包含蛋白质降解．Ubiquilin-1（Ubql-1）和Rad23A作为两种蛋白降解的转运因子，都包含有与泛素结合的结构域，被称为泛素结合域（ubiquitin-associated domain，UBA）．2014年，泛素S65位磷酸化修饰的特异性激酶PINK1被发现，磷酸化使泛素在溶液中呈现舒展态与收缩态两种互相转换的构象．本文通过核磁共振（nuclear magnetic resonance，NMR）技术对UBA和磷酸化泛素之间的相互作用进行检测，观测磷酸化对UBA和泛素结合的影响．实验结果表明Rad23A-UBA2与Ubql-1 UBA都特异性的与磷酸化泛素的舒展态相互作用，但是磷酸化未改变泛素与UBA之间的亲和力．值得注意的是与Ubql-1 UBA相互作用时，磷酸化促进了泛素收缩态向舒展态的转换．     

旋涂法制备WO3薄膜电致变色性能

"智能窗"大规模推广顺应可持续发展潮流,三氧化钨(WO_3)是生产"智能窗"的一种重要电致变色材料,但调控WO_3薄膜电致变色性能机制仍待进一步研究。采用旋涂法制备WO_3薄膜,重点研究了溶液浓度和旋涂次数对调控WO_3薄膜电致变色性能的影响。通过表面轮廓仪测量薄膜厚度,X射线衍射(XRD)测量薄膜结晶情况,原子力显微镜(AFM)和扫描电子显微镜(SEM)分析薄膜表面形貌,光谱仪测量薄膜初始态、着色态和褪色态的透射率。实验结果表明,随着溶液浓度增加(0. 2～1. 0 mol/L),薄膜厚度从9. 7 nm增加到33. 3 nm,透射率调制能力从0%提升到37. 0%;多次旋涂薄膜厚度线性增长,线性拟合优度(R~2)达0. 98,5次旋涂后透射率调制能力达51. 3%。改变溶液浓度和旋涂次数都是调控薄膜透射率调制能力的有效手段,精准调控薄膜透射率调制能力对设计不同应用场景的电致变色器件具有重大意义。     

Overview of finite elements simulation of temperature profile to estimate properties of materials 3D-printed by laser powder-bed fusion

Laser powder bed fusion(LPBF),like many other additive manufacturing techniques,offers flexibility in design expected to become a disruption to the manufacturing industry.The current cost of LPBF process does not favor a try-anderror way of research,which makes modelling and simulation a field of superior importance in that area of engineering.In this work,various methods used to overcome challenges in modeling at different levels of approximation of LPBF process are reviewed.Recent efforts made towards a reliable and computationally effective model to simulate LPBF process using finite element(FE)codes are presented.A combination of ray-tracing technique,the solution of the radiation transfer equation and absorption measurements has been used to establish an analytical equation,which gives a more accurate approximation of laser energy deposition in powder-substrate configuration.When this new analytical energy deposition model is used in in FE simulation,with other physics carefully set,it enables us to get reliable cooling curves and melt track morphology that agree well with experimental observations.The use of more computationally effective approximation,without explicit topological changes,allows to simulate wider geometries and longer scanning time leading to many applications in real engineering world.Different applications are herein presented including:prediction of printing quality through the simulated overlapping of consecutive melt tracks,simulation of LPBF of a mixture of materials and estimation of martensite inclusion in printed steel.     

A Shell-by-Shell Approach for Synthesis of Mesoporous Multi-Shelled Hollow MOFs for Catalytic Applications

Over the past two decades, advanced materials with hollow interiors have received significant attention in materials research owing to their great application potential across a vast number of technological fields. Though with great difficulty, multi-shelled hollow metal–organic frameworks (MSHMs) have also been successfully synthesized in recent years. Herein, a rational shell-by-shell soft-templating protocol has been devised to fabricate highly uniform multi-shelled hollow cobalt-imidazole-based MOF (ZIF-67). For the first time, it has become possible to endow mesoporosity to this new type of functional material (i.e., mesoporous MOFs). When used as carrier materials in catalytic reactions, in principle, these mesoporous MSHMs with high surface area not only improve the dispersity of metal nanoparticles (NPs), but also efficiently facilitate the mass diffusion of the reactions, resulting in enhanced catalyst activity. Moreover, the obtained MSHMs/M nanocomposites serve as base-metal bifunctional catalysts for one-pot oxidation-Knoevenagel condensation cascade reaction, in which the MSHMs itself serves as a pristine active catalyst in addition to its role of catalyst support. The results demonstrate that excellent multifunctional catalysts can be achieved via preparing intrinsically microporous bulk MOFs into extrinsically mesoporous MSHMs which possess many structural merits that conventional bulk MOFs do not have.     

Synthesis of poly(isopropenylphenoxy propylene carbonate) and its facile side‐chain functionalization into hydroxy‐polyurethanes

4‐Isopropenyl phenol ( 4‐IPP ) is a versatile dual functional intermediate that can be prepared readily from bisphenol‐A ( BPA ). Through etherification with epichlorohydrin to the phenolic group of 4‐IPP , it can be converted into 4‐isopropenyl phenyl glycidyl ether ( IPGE ). On further reaction with carbon dioxide in the presence of tetra‐n‐butyl ammonium bromide ( TBAB ) as the catalyst, IPGE was transformed into 4‐isopropenylphenoxy propylene carbonate ( IPPC ) in 90% yield. Cationic polymerization of IPPC with strong acid such as trifluoromethanesulfonic acid or boron trifluoride diethyl etherate as the catalyst at ?40 °C gave a linear poly(isopropenylphenoxy propylene carbonate), poly( IPPC ), with multicyclic carbonate groups substituted uniformly at the side‐chains of the polymer. The cyclic carbonate groups of poly( IPPC ) were further reacted with different aliphatic amines and diamines resulting in formation of polymers with hydroxy‐polyurethane on side‐chains. Syntheses, characterizations of poly( IPPC ) and its conversion into hydroxy‐polyurethane crosslinked polymers were presented. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 802–808