Aggregation‐Induced Emission: New Vistas at the Aggregate Level

Aggregation‐induced emission (AIE) describes a photophysical phenomenon in which molecular aggregates exhibit stronger emission than the single molecules. Over the course of the last 20 years, AIE research has made great strides in material development, mechanistic study and high‐tech applications. The achievements of AIE research demonstrate that molecular aggregates show many properties and functions that are absent in molecular species. In this review, we summarize the advances in the field of AIE and its related areas. We specifically focus on the new properties of materials attained by molecular aggregates beyond the microscopic molecular level. We hope this review will inspire more research into molecular ensembles at and beyond the meso level and lead to the significant progress in material and biological science.     

Mesh adaptation for large‐eddy simulations in complex geometries

Large‐eddy simulation (LES) consists in explicitly simulating the large scales of the fluid motion and in modeling the influence of the smallest scales. Thanks to the steady growth of computational resources, LES can now be used to simulate realistic systems with complex geometries. However, when LES is used in such complex geometries, an adequate mesh has to be determined to perform valid LES. In this work, a strategy is proposed to assess the quality of a given mesh and to adapt it locally. Two different criteria are used as mesh adaptation criteria. The first criterion is defined to ensure a correct discretization of the mean field, whereas the second criterion is defined to ensure enough explicit resolution of turbulent scales motions. The use of both criteria is shown in canonical flow cases. As a second part of this work, a numerical strategy for mesh adaptation in high‐performance computing context is proposed by coupling the flow solver, YALES2, and the remeshing library, MMG3D, for massively parallel computations. This coupling enables an efficient and parallel remeshing of grids alleviating any memory or performance issues encountered in sequential tools. This strategy is finally applied to the simulation of the isothermal flow in a complex meso‐combustor to demonstrate the applicability of the adaptation methodology to complex turbulent flows. Copyright © 2015 John Wiley & Sons, Ltd.     

脆性无序介质冲击破碎过程及其非线性动力学特性的细观模拟

为了模拟脆性无序介质的冲击破碎过程以及揭示其所伴随的非线性动力学特性，提出了梁－颗粒细观数值模型。在该模型中，介质被随机地离散成Ｖｏｒｏｎｏｉ多边形单元，相邻多边形采用弹脆性梁单元联结，介质的连续损伤和破坏由梁单元的断裂来模拟。算例表明，梁－颗粒细观数值模型不仅能实时给出介质的破碎图象及其分形维数，而且还能模拟介质内部应力和质点运动速度随时间的演化过程。     

球墨铸铁材料细观损伤破坏机制实验研究

选用具有典型细观结构特征的球墨铸铁材料进行试验，探讨这种金属材料在各种三轴应力状态下的细观损伤破坏，结果表明：在较高三轴应力状态时，石墨颗粒与基体分离形成的一级孔洞扩展很不充分，且断裂孔洞体积分数ff较小；在较低三轴应力状态下，一级孔洞扩展较充分，损伤演化后期有二级孔洞形成，体积分数ff较大，ff的较大差异意味着材料在不同受力情况下，细观层面上表现出损伤聚合机制不同，因此用单参数f来描述和判断球铁材料损伤演化的各个物理状态是不够的。     

Triclinic and monoclinic polymorphs of meso‐(E,E)‐1,1′‐[1,2‐bis(4‐chlorophenyl)ethane‐1,2‐diyl]bis(phenyldiazene): the high‐yield synthesis of an unexpected product,concomitant polymorphism and configurational disorder

Pyrazolidine‐3,5‐diones and their derivatives exhibit a wide range of biological activities. Seeking to explore the effect of combining a hydrocarbyl ring substituent, as present in sulfinpyrazone (used to treat gout), with a chlorinated aryl ring, as present in muzolimine (a diuretic), we explored the reaction between 1‐phenylpyrazolidine‐3,5‐dione and 4‐chlorobenzaldehyde under mildly basic conditions in the expectation of producing the simple condensation product 4‐(4‐chlorobenzylidene)‐1‐phenylpyrazolidine‐3,5‐dione. However, the reaction product proved to be meso‐(E,E)‐1,1′‐[1,2‐bis(4‐chlorophenyl)ethane‐1,2‐diyl]bis(phenyldiazene), C₂₆H₂₀Cl₂N₄, and a tentative mechanism is proposed. Crystallization from ethanol produces two concomitant polymorphs, i.e. a triclinic form, (I), in the space group P, and a monoclinic form, (II), in the space group C2/c. In both polymorphs, the molecules lie across centres of inversion, but in (II), the molecules are subject to whole‐molecule disorder equivalent to configurational disorder with occupancies of 0.6021 (19) and 0.3979 (19). There are no hydrogen bonds in the crystal structure of polymorph (I), but the molecules of polymorph (II) are linked by C—H...π(arene) hydrogen bonds into complex chains, which are further linked into sheets by C—H...N interactions.     

卟啉试剂与稀土元素显色反应的分光光度法研究（Ⅰ）meso－四（对磺基苯）卟啉（TPPS4）分光光度法测定痕量钇

本文研究了在ｐＨ１１．０的硼砂－ＮａＯＨ缓冲介质中，以Ｈｇ（Ⅱ）作催化剂，在乳化剂（ＯＰ）和溴化十六烷基三甲基铵（ＣＴＭＡＢ）协同作用下，ｍｅｓｏ－四（对磺基苯）卟啉（ＴＰＰＳ４）测定钇（Ⅲ）的显色反应，其摩尔吸光系数ε４１７为５．４６×１０６Ｌ·ｍｏｌ－１·ｃｍ－１，钇浓度在０～０．０３０μｇ／１０ｍＬ内符合比耳定律，在室温下显色迅速，１００倍重稀土不干扰，测定合成稀土混合样品中钇（Ⅲ）含量，回收率为９４％～９８％．     

非平衡流动流射分光光度法在线测定痕量铅的研究

采用流动注射分析技术,研究了碱性介质中铅与ｍｅｓｏ－四－（４－三甲铵基苯）卟啉高灵敏的显色反应,用自制的微机化流动注射分析仪准确控制反应时间,利用非平衡法原则,优化了实验条件,建立了在线测定痕量铅的新方法。线性范围为０．００－２．００ｍｇ／Ｌ,分析速度每小时测定１２０次,方法适用于直接测定煤矿井水、鱼塘水、电场废水和自来水中的铅,所得的结果令人满意。     

Die Kristallstruktur von 1,2-Diferrocenylethanen

X-ray crystal structure analyses of stereoisomeric 1,2-dimethyl and diphenyl 1,2-diferrocenyl ethanes (1,2) as well as of 1,1,2,2-tetraferrocenyl ethane (3) showed that racemic (threo) and meso (erythro)2 adopt conformations with antiperiplanar arrangement of the ethane H-atoms (andC ₂ andC _i symmetry, resp.), whereas1 and3 prefer the synclinal (skew) conformations. In3 the torsional angle between the ethane H-atoms is increased to appr. 90°;3 represents a chiral structure withC ₂ symmetry.For the conformation of tetraferrocenyl ethane (3) in solutionC ₂ symmetry could be deduced from the¹³C-nmr. spectra.The conformations of the diferrocenyl ethanes are discussed and compared with those of corresponding alkyl and aryl ethanes.

Herrn Prof. Dr.E. Ziegler (Graz) mit den besten Wünschen zum 70. Geburtstag gewidmet.