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.     

Automatic code generation for quantum chemistry applications

A unified, computer algebra system‐based scheme of code‐generation for computational quantum‐chemistry programs is presented. Generation of electron‐repulsion integrals and their derivatives as well as exchange‐correlation potential and its derivatives is discussed. Application to general‐purpose computing on graphics processing units is considered.     

甲壳型液晶高分子的化学结构及其与性能间关系的研究

设计并合成了7种新型甲壳型液晶高分子,研究了液晶基元的化学结构和立体效应对单体及其聚合物液晶性的影响.发现在液晶基元的末端引入极性或可极化的原子基团提高了单体的熔点和液晶相的热稳定性;液晶基元的长径比越大,单体的熔点和清亮点越高;聚合使单体的液晶稳定性增加、液晶相温度范围变宽;侧链液晶基元的极性、刚性和空阻越大,聚合物的玻璃化温度越高;酰胺基团无论是在分子的末端还是在连接部位,都使单体的熔点和聚合物的玻璃化温度提高,但在分子末端时液晶相较稳定,作为中心桥键时不利于液晶相的稳定形成.     

疲劳寿命估算中应注意的一个问题

指出疲劳寿命估算时,必须注意将Paris公式的系数C随所用单位制相应改变．     

Morphology of β-BaB2O4 (BBO) Crystals in Relation to its Structure and Growth Conditions

β-BaB₂O₄ (BBO) crystals with well-defined morphology have been grown from Na₂O solutions using the top seeded solution growth (TSSG) method. The crystal morphology in relation to its structure and growth conditions has been studied in detail on the basis of crystallography and crystal chemistry. It is found that the morphological characteristics are related to the orientations of structural unit (B₃O₆)^3— anion rings in the crystal. On the other hand, the growth parameters may greatly affect the appearance of faces of the crystal, but the crystals still generally take trigonal in outline and have a diagnostic character of point group 3m. The observed morphology is in disagreement with BFDH and PBC analyses and is explained from the incorporation of the growth units on the faces and facets. Since the incorporation rates of the growth units are different on different faces, the boule habits with well-defined morphology are formed.     

Y16I19C8B4 – ein Yttriumboridcarbidhalogenid mit B2C4-Einheiten

Y₁₆I₁₉C₈B₄ – a Yttrium Boride Carbide Halide Containing B₂C₄ Units The new compound Y₁₆I₁₉C₈B₄ was prepared from Y, YI₃, C and B at 1050–1150 °C. The structure of a twinned crystal was determined by means of X-ray diffraction (space group P 1¯, a = 12.311(2) Å, b = 13.996(3) Å, c = 19.695(3) Å, α = 74.96(2)°, β = 89.51(2)°, γ = 67.03(2)°, Z = 2). Y₁₆I₁₉C₈B₄ is a semiconductor and contains nearly planar B₂C₄ units which are located in cages built up by 12 yttrium atoms. Assuming (B₂C₄)^12–, these units can be regarded as isoelectronic with B₂F₄. The yttrium cages are connected via faces to form rods, which are surrounded by iodine atoms. Bridging iodine atoms connect the rods so that layers are formed. The characteristic twinning observed can be understood from the geometry of the crystal structure.     

Multifunctional polyesters as new candidate materials for biomedical applications. Synthesis and structural characterization

The present work was aimed at the development of functional polymeric materials to be used in the targeted delivery of proteic drug and tissue engineering fields. The adopted strategy was based on the design of special polymer classes whose structures and functionality could be easily modified by finely tuned synthetic procedures. Poly(ether ester)s containing H-bonding units were chosen as promising materials for the proposed applications. Commercially available precursors were successfully used for the synthesis of symmetrical diesters containing different H-bonding groups (amide, carbamate, and urea moieties). In all cases, pure products were obtained in good yields. Bulk polycondensation of the monomeric precursors with different mixtures of 1,4-butanediol and PEG 1000 diol afforded a variety of high molecular weight polymeric structures. Physical-chemical characterization of the polymers indicates that their thermal, mechanical, and swelling properties can be tailored by a proper selection of the H-bonding group and of the composition of the feed mixture.     

Relating geologic units and mobility system kinematics contributing to Curiosity wheel damage at Gale Crater,Mars

Curiosity landed on plains to the north of Mount Sharp in August 2012. By June 2016 the rover had traversed 12.9 km to the southwest, encountering extensive strata that were deposited in a fluvial-deltaic-lacustrine system. Initial drives across sharp sandstone outcrops initiated an unacceptably high rate of punctures and cracks in the thin aluminum wheel skin structures. Initial damage was found to be related to the drive control mode of the six wheel drive actuators and the kinematics of the rocker-bogie suspension. Wheels leading a suspension pivot were forced onto sharp, immobile surfaces by the other wheels as they maintained their commanded angular velocities. Wheel damage mechanisms such as geometry-induced stress concentration cracking and low-cycle fatigue were then exacerbated. A geomorphic map was generated to assist in planning traverses that would minimize further wheel damage. A steady increase in punctures and cracks between landing and June 2016 was due in part because of drives across the sharp sandstone outcrops that could not be avoided. Wheel lifetime estimates show that with careful path planning the wheels will be operational for an additional ten kilometers or more, allowing the rover to reach key strata exposed on the slopes of Mount Sharp.     

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.     

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。