Synthesis and crystal structure of an infinite double- stranded chain manganese(II) coordination polymer bridged through 1,2-bis(imidazol-1-yl)ethane ligand

The manganese complex [Mn(bim)₂(NCO)₂]_n (1) (bim = 1,2-bis(imidazol-1-yl)ethane) has been synthesized and structurally characterized by X-ray diffraction analysis. It crystallizes in the monoclinic space group C2/c, a = 9.896(3) Å, b = 15.383(4) Å, c = 13.949(4) Å, β = 98.966(5)^∘, V = 2097.5(9) ų, Z = 4. The coordination geometry of Mn(II) atom is distorted octahedral; it is coordinated equatorially by four nitrogen atoms from the imidazole rings of four symmetry-related bim ligands, and axially by two nitrogen atoms from two symmetry-related cyanate anions. The structure is polymeric, with 18-membered spiro-fused rings and each 18-membered ring involving two inversion-related bim molecules.     

Developing flexible procedural knowledge in undergraduate calculus

Mathematics experts often choose appropriate procedures to produce an efficient or elegant solution to a mathematical task. This flexible procedural knowledge distinguishes novice and expert procedural performances. This article reports on an intervention intended to aid the development of undergraduate calculus students’ flexible use of procedures. Two sections of the same course were randomly assigned to treatment and control conditions. Treatment students completed an assignment on which they resolved derivative-finding problems with alternative methods and compared the two resulting solutions. Control students were assigned a list of functions to differentiate. On the post-intervention test, treatment students were more likely to use a variety of solution methods without prompting than the control. Moreover, the set of treatment section solutions were closer to those of a group of mathematics experts. This study presents evidence that not only is flexible procedural knowledge a key skill in tertiary mathematics, it can be taught.     

柔性复合材料及其应用

本文综述了目前柔性复合材料的研究。柔性复合材料具有大变形和非线性弹性的特点,基本分析建立在经典的层合理论和非线性弹性力学的基础上。这种材料的应用实例有帘子线/橡胶复合材料,涂层纤维织物,以及含波纹纤维的复合材料等。      

Fixed point theorems of random set-valued mappings and their applications

In this paper, first we show several new random fixed point theorems for random set-valued mappings and for a system of random set-valued mappings. Then, some applications of our results are given for the existence and uniqueness of random solution for a system of nonlinear random integral and differential equations. Our theorems improved and generalize many recent findings in [4–7, 9, 11–17].     

MCDOCK: A Monte Carlo simulation approach to the molecular docking problem

Prediction of the binding mode of a ligand (a drug molecule) to its macromolecular receptor, or molecular docking, is an important problem in rational drug design. We have developed a new docking method in which a non-conventional Monte Carlo (MC) simulation technique is employed. A computer program, MCDOCK, was developed to carry out the molecular docking operation automatically. The current version of the MCDOCK program (version 1.0) allows for the full flexibility of ligands in the docking calculations. The scoring function used in MCDOCK is the sum of the interaction energy between the ligand and its receptor, and the conformational energy of the ligand. To validate the MCDOCK method, 19 small ligands, the binding modes of which had been determined experimentally using X-ray diffraction, were docked into their receptor binding sites. To produce statistically significant results, 20 MCDOCK runs were performed for each protein–ligand complex. It was found that a significant percentage of these MCDOCK runs converge to the experimentally observed binding mode. The root-mean-square (rms) of all non-hydrogen atoms of the ligand between the predicted and experimental binding modes ranges from 0.25 to 1.84 Å for these 19 cases. The computational time for each run on an SGI Indigo2/R10000 varies from less than 1 min to 15 min, depending upon the size and the flexibility of the ligands. Thus MCDOCK may be used to predict the precise binding mode of ligands in lead optimization and to discover novel lead compounds through structure-based database searching.     

考虑刚弹耦合作用的柔性多体连续系统动力学建模

基于Ｈａｍｉｌｔｏｎ原理建立起一般柔性体连续系统的动力学建模方法,进而以水平面内作大范围回转运动的柔性梁为例,在Ｅｕｌｅｒ－Ｂｅｒｎｏｕｌｌｉ梁模型的假设前提下,根据轴向不可伸长的柔性梁的几何约束条件;推导出作大范围刚体运动的柔性梁连续系统的一致线性化振动微分方程．采用假设模态法对其离散化,导出考虑刚弹耦合作用的柔性梁有限维离散化动力学模型．最后给出仿真算例,验证了该方法的有效性．     

Flexible Polymer–Organic Solar Cells Based on P3HT:PCBM Bulk Heterojunction Active Layer Constructed under Environmental Conditions

In this study, some crucial parameters were determined of flexible polymer–organic solar cells prepared from an active layer blend of poly(3-hexylthiophene) (P3HT) and the fullerene derivative [6,6]-phenyl-C₆₁-butyric acid methyl ester (PCBM) mixed in 1:1 mass ratio and deposited from chlorobenzene solution by spin-coating on poly(ethylene terephthalate) (PET)/ITO substrates. Additionally, the positive effect of an electron transport layer (ETL) prepared from zinc oxide nanoparticles (ZnO np) on flexible photovoltaic elements’ performance and stability was investigated. Test devices with above normal architecture and silver back electrodes deposed by magnetron sputtering were constructed under environmental conditions. They were characterized by current-voltage (I–V) measurements, quantum efficiency, impedance spectroscopy, surface morphology, and time–degradation experiments. The control over morphology of active layer thin film was achieved by post-deposition thermal treatment at temperatures of 110–120 °C, which led to optimization of device morphology and electrical parameters. The impedance spectroscopy results of flexible photovoltaic elements were fitted using two R||CPE circuits in series. Polymer–organic solar cells prepared on plastic substrates showed comparable current–voltage characteristics and structural properties but need further device stability improvement according to traditionally constructed cells on glass substrates.     

印刷有机数字电路及应用

印刷有机电子技术是基于印刷原理的有机电子器件制造技术,是指将有机电子材料配制成功能性油墨,用印刷方式来制造电子器件与系统的方法,其发展涉及到材料化学、微电子学等多个学科方面的知识。其独特的制造方式和器件形态具有柔性、低成本、大面积制造等优势,并且与传统硅基电子器件在应用场合上形成了互补,在生物传感、电子皮肤、柔性显示等领域展示出优势。为了及时跟进这一快速发展的领域,对领域的发展有宏观的把握,本文从印刷技术和电路系统的角度进行了全面概述,介绍了喷墨打印、丝网印刷和转印印刷等印刷技术和基于印刷技术制备的有机数字电路(反相器、与非门、环形振荡器、D触发器),以及实现功能化的印刷电子应用(RFID、电子皮肤、OLED显示驱动背板等);最后,对本领域目前存在的问题和未来发展方向做了简要探讨。     

A Nanosheet-Assembled SnO2-Integrated Anode

There is an ever-increasing trend toward bendable and high-energy-density electrochemical storage devices with high strength to fulfil the rapid development of flexible electronics, but they remain a great challenge to be realised by the traditional slurry-casting fabrication processes. To overcome these issues, herein, a facile strategy was proposed to design integrating an electrode with flexible, high capacity, and high tensile strength nanosheets with interconnected copper micro-fibre as a collector, loaded with a novel hierarchical SnO₂ nanoarchitecture, which were assembled into core–shell architecture, with a 1D micro-fibre core and 2D nanosheets shell. When applied as anode materials for LIBs, the resultant novel electrode delivers a large reversible specific capacity of 637.2 mAh g⁻¹ at a high rate of 1C. Such superior capacity may benefit from rational design based on structural engineering to boost synergistic effects of the integrated electrode. The outer shell with the ultrathin 2D nanoarchitecture blocks can provide favourable Li⁺ lateral intercalation lengths and more beneficial transport routes for electrolyte ions, with sufficient void space among the nanosheets to buffer the volume expansion. Furthermore, the interconnected 1D micro-fibre core with outstanding metallic conductivity can offer an efficient electron transport pathway along axial orientation to shorten electron transport. More importantly, the metal’s remarkable flexibility and high tensile strength provide the hybrid integrated electrode with strong bending and stretchability relative to sintered carbon or graphene hosts. The presented strategy demonstrates that this rational nanoarchitecture design based on integrated engineering is an effective route to maintain the structural stability of electrodes in flexible LIBs.     

Insights into Modeling Approaches in Chemistry: Assessing Ligand-Protein Binding Thermodynamics Based on Rigid-Flexible Model Molecules

In the field of chemistry, model compounds find extensive use for investigating complex objects. One prime example of such object is the protein-ligand supramolecular interaction. Prediction the enthalpic and entropic contribution to the free energy associated with this process, as well as the structural and dynamic characteristics of protein-ligand complexes poses considerable challenges. This review exemplifies modeling approaches used to study protein-ligand binding (PLB) thermodynamics by employing pairs of conformationally constrained/flexible model molecules. Strategically designing the model molecules can reduce the number of variables that influence thermodynamic parameters. This enables scientists to gain deeper insights into the enthalpy and entropy of PLB, which is relevant for medicinal chemistry and drug design. The model studies reviewed here demonstrate that rigidifying ligands may induce compensating changes in the enthalpy and entropy of binding. Some “rules of thumb” have started to emerge on how to minimize entropy-enthalpy compensation and design efficient rigidified or flexible ligands.