Synthesis of nanostructures based on 1,4- and 1,3,5-phenylethynyl units with π-extended conjugation. Carbon networks dendrimer base units

A convenient and efficient synthesis of 3,5-di(silylethynyl)phenylacetylene and p-[3,5-di(silylethynyl)phenylethynyl]phenylacetylene has been carried out. These compounds serve to prepare nanometer-sized conjugated 1,4- and 1,3,5-phenylethynyl oligomers, by means of cross-coupling with a convenient haloaryl derivative, catalysed by palladium(II), in excellent yields. The phenylethynyl homologues show fluorescence emission, the wavelength of which is displaced by approximately 20 nm by each phenylethynyl unit increasing the conjugate chain.     

Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

The capabilities of the polarizable force fields for alchemical free energy calculations have been limited by the high computational cost and complexity of the underlying potential energy functions. In this work, we present a GPU‐based general alchemical free energy simulation platform for polarizable potential AMOEBA. Tinker‐OpenMM, the OpenMM implementation of the AMOEBA simulation engine has been modified to enable both absolute and relative alchemical simulations on GPUs, which leads to a ∼200‐fold improvement in simulation speed over a single CPU core. We show that free energy values calculated using this platform agree with the results of Tinker simulations for the hydration of organic compounds and binding of host–guest systems within the statistical errors. In addition to absolute binding, we designed a relative alchemical approach for computing relative binding affinities of ligands to the same host, where a special path was applied to avoid numerical instability due to polarization between the different ligands that bind to the same site. This scheme is general and does not require ligands to have similar scaffolds. We show that relative hydration and binding free energy calculated using this approach match those computed from the absolute free energy approach. © 2017 Wiley Periodicals, Inc.     

Coordination‐directed and Hydrogen‐bonded Assembly of Supramolecular Architectures Constructed from Diverse Coordination of Linear,Triangular, Tetragonal Pyramid,Trigonal Bipyramid,and Octahedral Mononuclear Units

Reaction of a imidazole phenol ligand 4‐(imidazlo‐1‐yl)phenol (L) with 3d metal salts afforded four complexes, namely, [Ni(L)₆] · (NO₃)₂ ( 1 ), [Cu(L)₄(H₂O)] · (NO₃)₂ · (H₂O)₅ ( 2 ), [Zn(L)₄(H₂O)] · (NO₃)₂ · (H₂O) ( 3 ), and [Ag₂(L)₄] · SO₄ ( 4 ). All complexes are composed of monomeric units with diverse coordination arrangements and corresponding anions. All the hydroxyl groups of monomeric cations are used as hydrogen‐bond donors to form O–H ··· O hydrogen bonds. However, the coordination habit of different metal ions produces various supramolecular structures. The Ni^II atom shows octahedral arrangement in 1 , featuring a 3D twofold inclined interpenetrated network through O–H ··· O hydrogen bond and π–π stacking interaction. The Cu^II atom of 2 displays square pyramidal environment. The O–H ··· O hydrogen bond from the [Cu(L)₄(H₂O)]²⁺ cation and lattice water molecule as well as π–π stacking produce one‐dimensional open channels. NO₃^– ions and lattice water molecules are located in the channels. 3 is a 3D supramolecular network, in which Zn^II has a trigonal bipyramid arrangement. Two different rings intertwined with each other are observed. The Ag^I in 4 has linear and triangular coordination arrangements. The mononuclear units are assembled into a 1D chain by hydrogen bonding interaction from coordination units and SO₄^2– anions.     

Synthesis and Crystal Structure of 18-Tungstotetranickel(II) diphosphate Na_(10){(PW_9O_(34))_2Ni_4(H_2O)_2}·26H_2O

1 INTRODUCTIONThe inorganic chemistry concentrating on polyoxometallates, is in a position to connect elementary building blocks and their derivatives in different ways, enabling people to synthesize a large variety of remarkable substances, especially those in the "nanoworld". Of particular importance is the anionic-type which has {MOx}-type building-block units, where M stands for the d block elements in high oxidation states.[1] In 1973 Weakley, Evans and Showell isolated[2] K10P2W1…     

电磁学中国际单位制和实用单位制之间的转换

给出了电磁学中通用的国际单位制及相当流行的实用单位制之间的简单并且便于记忆及使用的转换方式。     

Darstellung und Weitergabe der Expositionseinheit Röntgen im DAMW Teil II: Die Hohlraum-Ionisationskammern für 60Co- und 137Cs-γ-Strahlung

Nachdem in ersten Teil der Arbeit eine Beschreibung der Normalmeβeinrichtungen (Freiluft-Ionisationskammern) des DAMW zur Darstellung der Einheit der Exposition für den Energiebereich der Röntgenstrahlung erfolgte, werden hier die entsprechenden Einrichtungen für die Gammastrahlung von ⁶⁶Co und ¹³⁷Cs behandelt. Grundlage für die definitionsgemäβe Bestimmung der Einheit bilden dabei verschidene Hohlraum-Inoisationskammern aus Reinstgraphit, deren Aufbau erläwtert wird. Sie sind vom zylindrischen Typ und haben Meβvolumina von ca. 2 cm³, 8 cm³ cm³ und 100 cm³. Als Ladungsmeβeinrichtung wird ebenfalls ein elektromctrischer Fotozellenkompensator verwendet. Die Bestimmung der in kollimierten Strahlenbündeln notwendigen Korrektionsfaktoren wird im einzelnen behandelt. Der maximale Fehler bei der Darstellung der Einheit der Exposition betrāgt 2%.     

Ermittlung der Korrektionsfaktoren für den Streustrahlungszusatz und die Blendendurchstrahlung bei der Absolutdarstellung der Expositionseinheit im Energiebereich von 0,6 bis 2,0 MeV

In der Arbeit wird die Bestimmung der Korrektionsfaktoren für den Strnustrahlungzusatz (K_st) und für die Blendendurch strahlung (K_b) für Normalmeβeinrichtungen zur Darstellung der Einheit der Exposition behandelt. Die für K_st abgeleitete Formel kann auf Normalkammern mit beliebigen geometrischen Abmessungen übertragen werden. Die Beziehung für K_B gilt für eine Meβblende mit zylindrischer Bohrung. Für die Faktoren K_st und K_B werden Werte angedgenben, die sich auf die Normalmeβeinrichtung des ASMW beziehen.     

ʵʱ����ƽ�ⷴ�ݳ�����EAST PCS�еļ���

为提高等离子体实时平衡反演过程的精度和效率,开发了基于图形处理器(GPU)的P-EFIT程序.简要概括EAST PCS软硬件架构后,描述了并行实时平衡反演程序P-EFIT在EAST PCS中的集成工作.为了验证集成系统的正确性与可用性,用历史实验数据作了性能测试,满足实时控制的要求.目前P-EFIT已集成在EAST中并用于等离子体控制,EAST实验证明控制性能良好.     

Influence of growth temperature and post-annealing on an n-ZnO/p-GaN heterojunction diode

We report on an n-ZnO/p-GaN heterojunction diode fabricated from zinc oxide (ZnO) films at various growth temperatures (450, 500, 550, and 600 °C) by RF sputtering. The films were subsequently annealed at 700 °C in N₂ ambient. To investigate the influence of the growth temperature of n-ZnO films, the microstructural, optical, and electrical properties were measured using scanning electron microscopy (SEM), X-ray diffraction (XRD), photoluminescence (PL), and Hall measurements. The XRD pattern showed the preferred orientation along the c-axis (002) regardless of growth temperature. The PL spectra showed a dominant sharp near-band-edge (NBE) emission. Current–voltage (I–V) curves showed excellent rectification behavior. The turn-on voltage of the diode was observed to be 3.2 V for the films produced at 500 °C. The ideality factor of ZnO film was observed to be 1.37, which showed the best performance of the diode.     

氢化丁苯共聚物结构的核磁共振波谱表征Ⅱ.微观结构的定量计算

在氢化丁苯共聚物¹³C-NMR谱脂肪碳部分谱带归属的基础上,根据各谱带的主要来源,推导出六个二单元浓度的计算公式。计算出二单元、一单元的相对含量,各结构单元的数均序列长度、嵌段含量和其它结构参数。加氢前后的¹H-和¹³C-NMR谱的组成计算结果基本一致。初步探讨了作为粘度指数改进剂的氢化丁苯共聚物微观结构与性能的关系,为合成提供了依据。