Hydrothermal Synthesis and Crystal Structure of One 3D Coordination Polymer of Nickle （II） Achieved from 5-Iodo-isophthalic Acid Ligand

A new coordination polymer [Ni（L）（m-bix）（H2O）]n （1, H2L = 5-iodo-isophthalic acid, m-bix=1,3-bis（imidazol-1-ylmethyl）-benzene） has been synthesized by the hydrothermal method and characterized by IR, elemental analysis, powder XRD and single-crystal X-ray analysis. The crystal is of triclinic, space group Pī with a = 9.1638（3）, b = 10.2319（3）, c = 13.2463（4） ？, α = 80.1710（10）, β = 83.671（2）, γ = 70.3790（10）o,C22H19NiIN4O5, Mr = 605.02, V = 1150.85（6） ？3, Dc = 1.746 g/cm3, F（000） = 600, μ = 2.225 mm-1, S = 1.045 and Z = 2. The final R = 0.0388 and wR = 0.1257 for 5089 observed reflections with I 〉 2σ（I）. In the title complex, the M and P layers are arranged alternately to give a double-layer structure by the symmetry related hydrogen bonds, and these double-layers are further joined together to achieve a 2D supramolecular architecture through I···π interaction involving iodine atoms and imidazole rings. The thermal stability of the title complex was studied by thermal gravimetric （TG） and differential thermal analysis （DTA）.     

Improved device reliability in organic light emitting devices by controlling the etching of indium zinc oxide anode

A controllable etching process for indium zinc oxide （IZO） films was developed by using a weak etchant of oxalic acid with a slow etching ratio. With controllable etching time and temperature, a patterned IZO electrode with smoothed surface morphology and slope edge was achieved. For the practical application in organic light emitting devices （OLEDs）, a sup- pression of the leak current in the current-voltage characteristics of OLEDs was observed. It resulted in a 1.6 times longer half lifetime in the IZO-based OLEDs compared to that using an indium tin oxide （ITO） anode etched by a conventional strong etchant of aqua regia.     

On the usage of NURBS as interface representation in free‐surface flows

When simulating free‐surface flows using the finite element method, there are many cases where the governing equations require information which must be derived from the available discretized geometry. Examples are curvature or normal vectors. The accurate computation of this information directly from the finite element mesh often requires a high degree of refinement—which is not necessarily required to obtain an accurate flow solution. As a remedy and an option to be able to use coarser meshes, the representation of the free surface using non‐uniform rational B‐splines (NURBS) curves or surfaces is investigated in this work. The advantages of a NURBS parameterization in comparison with the standard approach are discussed. In addition, it is explored how the pressure jump resulting from surface tension effects can be handled using doubled interface nodes. Numerical examples include the computation of surface tension in a two‐phase flow as well as the computation of normal vectors as a basis for mesh deformation methods. For these examples, the improvement of the numerical solution compared with the standard approaches on identical meshes is shown. Copyright © 2011 John Wiley & Sons, Ltd.     

On using compressibility to detect when slime mould completed computation

Slime mould Physarum polycephalum is a single cell visible by an unaided eye. The slime mould optimizes its network of protoplasmic tubes in gradients of attractants and repellents. This behavior is interpreted as computation. Several prototypes of the slime mould computers were designed to solve problems of computation geometry, graphs, transport networks, and to implement universal computing circuits. Being a living substrate, the slime mould does not halt its behavior when a task is solved but often continues foraging the space thus masking the solution found. We propose to use temporal changes in compressibility of the slime mould patterns as indicators of the halting of the computation. Compressibility of a pattern characterizes the pattern's morphological diversity, that is, a number of different local configurations. At the beginning of computation the slime explores the space, thus generating less compressible patterns. After gradients of attractants and repellents are detected the slime spans data sites with its protoplasmic network and retracts scouting branches, thus generating more compressible patterns. We analyze the feasibility of the approach on results of laboratory experiments and computer modelling. © 2015 Wiley Periodicals, Inc. Complexity 21: 162–175, 2016     

Colourings of cubic graphs inducing isomorphic monochromatic subgraphs

A -bisection of a bridgeless cubic graph is a -colouring of its vertex set such that the colour classes have the same cardinality and all connected components in the two subgraphs induced by the colour classes ( monochromatic components in what follows) have order at most . Ban and Linial Conjectured that every bridgeless cubic graph admits a -bisection except for the Petersen graph. A similar problem for the edge set of cubic graphs has been studied: Wormald conjectured that every cubic graph with has a -edge colouring such that the two monochromatic subgraphs are isomorphic linear forests (ie, a forest whose components are paths). Finally, Ando conjectured that every cubic graph admits a bisection such that the two induced monochromatic subgraphs are isomorphic. In this paper, we provide evidence of a strong relation of the conjectures of Ban-Linial and Wormald with Ando's Conjecture. Furthermore, we also give computational and theoretical evidence in their support. As a result, we pose some open problems stronger than the above-mentioned conjectures. Moreover, we prove Ban-Linial's Conjecture for cubic-cycle permutation graphs. As a by-product of studying -edge colourings of cubic graphs having linear forests as monochromatic components, we also give a negative answer to a problem posed by Jackson and Wormald about certain decompositions of cubic graphs into linear forests.     

Highly efficient regioselective ring openings of N-tosylaziridines to haloamines using ferric(Ⅲ) halides

FeX3（X = Cl, Br） were found to be very effective reagents and powerful catalysts for regioselective ring openings of a variety of N-tosylaziridines with them to afford the corresponding b-haloamines in good to excellent yields with high regioselectivity under mild conditions. At the same time, 13 new compounds were obtained firstly. Moreover, the b-bromoamine prepared could be transferred into b-nitroamine with NaNO2 in moderate yield.     

峨山褐煤的分子结构和分子模拟

作为重要的化石能源，褐煤资源潜力巨大、分布广泛但综合利用率低。研究褐煤的分子结构模型，有助于预测褐煤在热解、液化和气化过程中的化学反应机理及反应路径，进而提高褐煤的综合应用水平。以云南峨山褐煤为研究对象，利用傅里叶变换红外光谱、13C核磁共振波谱及X射线光电子能谱等分析测试方法，获取了峨山褐煤的含碳、含氧及含氮结构参数。在此基础上，借助Gaussian 09计算平台，采用量子化学建模的方法构建并优化了峨山褐煤的分子结构模型。研究结果表明：峨山褐煤的芳碳率为39.20%，芳香碳结构主要为苯和萘，且芳香桥头碳与周边碳的比值χ_b为0.07；脂碳率为49.51%，脂肪碳结构主要为亚甲基，季碳和氧接脂碳；氧原子主要存在于羟基、醚氧、羰基和羧基结构中；含氮结构则以吡啶为主。基于元素分析、13C 核磁共振波谱分析，又经过热重实验消除褐煤中残余水分的影响后，计算出峨山褐煤的分子式为C₁₅₃H₁₃₇O₃₅N₂。依据分子式及分析结果计算出峨山褐煤的结构单元含量并构建出其初始结构模型，采用半经验法PM 3基组及密度泛函理论M06-2X/3-21G基组对初始分子构型进行优化。优化后的分子模型具有明显的三维立体特征，芳香环之间较为分散且在空间中排列不规则，芳香簇主要通过亚甲基、醚氧基、羰基、酯基和脂肪环连接，含氧官能团主要分布在分子边缘，脂肪族侧链较多。对优化后的分子模型进行振动频率计算进而获得了分子模型的模拟红外光谱，其与实验红外谱图吻合度良好，证明了峨山褐煤分子结构模型的准确性、合理性。分子结构模型的构建有利于直观地了解峨山褐煤的分子结构特征，从而有助于从微观分子角度研究峨山褐煤的宏观性质。同时，峨山褐煤分子结构模型可为其在热解、液化和气化等领域研究中提供理论指导。