二羰基环戊二烯基（三环己基锡基）铁的晶体结构

关于（三烃基锡基）二数基环戊二烯基铁类配合物的合成反应已进行了许多研究D'，并发现某些这类配合物具有一定的催化聚合作用或抗肿瘤活性［'·'j．这类配合物中已见报道晶体结构的只有烃基为三苯基作配体时的配合物CP（CO）。FesnPh。D'，为了便于比较及研究结构和性能的关系，我们以三环已基为锡的配体，以与文献［'j中近似的方法合成了配合物CP（CO）。Fesfl（C6HI人，并进行了IR、NMR的测定．X光四圆衍射仪对所得单晶的结构测定结果表明，该配合物具有与CP（CO）。F。SnPh。相近的晶体结构．1标题配合物的制备与谱学表征1…     

Modeling and evaluation of cyber-physical systems in civil engineering

A cyber-physical system (CPS) is a coupled system integrating computing, networking, and physical processes. Through actuation, cyber-physical systems control the physical processes, usually with feedback loops, where the physical processes affect computing and networking processes, and vice versa. In civil engineering, the most common fields of CPS applications are structural health monitoring (SHM) and structural control. A typical CPS task is the assessment of a structure based on (i) collected measurement data and (ii) a corresponding model. However, for an accurate and precise assessment of a structure, the CPS itself must be modeled and evaluated. In this paper, a conceptual modeling and evaluation approach is proposed, in which each part of a CPS is evaluated individually. In this study, the conceptual approach is presented for modeling and evaluation of CPS in civil engineering. The evaluation is based on an abstract approach allowing a discussion of a principle (i.e. general) model structure of a CPS, identifying critical issues to be studied in more detail in future research. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Project scheduling under uncertainty and resource constraints

This paper proposes a method to improve the reliability of construction schedules by optimizing schedule robustness of construction projects. The schedule robustness is measured by a criterion evaluating the impact of deviations from the initial schedule on the makespan, which arise during the realization phase of a construction project. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

动脉中非平稳流动壁面剪切力及其Hilbert-Huang变换

本文通过数值方法求解均匀动脉中的非平稳脉动流,给出了通过测量非平稳脉动血流量确定壁面切应力的方法.作为算例,采用实测的大鼠颈总动脉流量信号,求出了均匀动脉壁面切应力波形.进一步对求得的切应力波形进行经验模态分解(EMD),得到了切应力波形的各内在模态(IMF),以及Hilbert幅值谱.从切应力波形经Hilbert-Huang变换得到的IMF和Hilbert谱图可以明显地看出切应力各频率成分的物理意义.所得结果为进一步深入研究非平稳脉动切应力与血管重建的关系提供了一种方法学基础.     

Efficient quantification of the importance of contacts for the dynamical stability of proteins

Understanding the stability of the native state and the dynamics of a protein is of great importance for all areas of biomolecular design. The efficient estimation of the influence of individual contacts between amino acids in a protein structure is a first step in the reengineering of a particular protein for technological or pharmacological purposes. At the same time, the functional annotation of molecular evolution can be facilitated by such insight. Here, we use a recently suggested, information theoretical measure in biomolecular design - the Kullback-Leibler-divergence - to quantify and therefore rank residue-residue contacts within proteins according to their overall contribution to the molecular mechanics. We implement this protocol on the basis of a reduced molecular model, which allows us to use a well-known lemma of linear algebra to speed up the computation. The increase in computational performance is around 10(1)- to 10(4)-fold. We applied the method to two proteins to illustrate the protocol and its results. We found that our method can reliably identify key residues in the molecular mechanics and the protein fold in comparison to well-known properties in the serine protease inhibitor. We found significant correlations to experimental results, e.g., dissociation constants and Φ values.     

Suzuki Reaction of Aryl Bromides Using a Phosphine-Free Magnetic Nanoparticle-Supported Palladium Catalyst

A palladium catalyst immobilized on superparaganetic nanoparticles was prepared with a palladium loading of 0.30 mmol/g. The catalyst was characterized using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, vibrating sample magnetometry, thermogravimetric analysis, Fourier transform infrared, atomic absorption spectrophotometry, and nitrogen adsorption. The immobilized palladium catalyst was an efficient catalyst without added phosphine ligands for the Suzuki cross-coupling reaction of several aryl bromides with phenylboronic acid. The recovery of catalyst was simply by magnetic decantation in the presence of a magnet. The immobilized palladium catalyst can be reused many times without significant degradation in catalytic activity. No leaching of active palladium species into the reaction solution was detected.     

Precise dipolar coupling constant distribution analysis in proton multiple-quantum NMR of elastomers

In this work we present an improved approach for the analysis of (1)H double-quantum nuclear magnetic resonance build-up data, mainly for the determination of residual dipolar coupling constants and distributions thereof in polymer gels and elastomers, yielding information on crosslink density and potential spatial inhomogeneities. We introduce a new generic build-up function, for use as component fitting function in linear superpositions, or as kernel function in fast Tikhonov regularization (ftikreg). As opposed to the previously used inverted Gaussian build-up function based on a second-moment approximation, this method yields faithful coupling constant distributions, as limitations on the fitting limit are now lifted. A robust method for the proper estimation of the error parameter used for the regularization is established, and the approach is demonstrated for different inhomogeneous elastomers with coupling constant distributions.