Charge Transportation and Chirality in Liquid Crystalline Helical Network Phases of Achiral BTBT-Derived Polycatenar Molecules

First examples of multichain (polycatenar) compounds, based on the π-conjugated [1]benzothieno[3,2-b]benzothiophene unit are designed, synthesized, and their soft self-assembly and charge carrier mobility are investigated. These compounds, terminated by the new fan-shaped 2-brominated 3,4,5-trialkoxybenzoate moiety, form bicontinuous cubic liquid crystalline (LC) phases with helical network structure over extremely wide temperature ranges (>200 K), including ambient temperature. Compounds with short chains show an achiral cubic phase with the double network, which upon increasing the chain length, is at first replaced by a tetragonal 3D phase and then by a mirror symmetry is broken triple network cubic phase. In the networks, the capability of bypassing defects provides enhanced charge carrier mobility compared to imperfectly aligned columnar phases, and the charge transportation is non-dispersive, as only rarely observed for LC materials. At the transition to a semicrystalline helical network phase, the conductivity is further enhanced by almost one order of magnitude. In addition, a mirror symmetry broken isotropic liquid phase is formed beside the 3D phases, which upon chain elongation is removed and replaced by a hexagonal columnar LC phase.     

Morphology-dependent spin Seebeck effect in yttrium iron garnet thin films prepared by metal-organic decomposition

In this study, we examined the dependence of surface morphology and spin Seebeck effect (SSE) voltages on the poly[vinylpyrrolidone] (PVP) concentration in polycrystalline Y₃Fe₅O₁₂ (YIG) ultrathin films on a silicon substrate synthesized by metal-organic decomposition followed by a crystallization process. During fabrication, PVP concentrations of 0.5–2 g were used while all other conditions remained fixed. Atomic force microscopy and grazing incidence X-ray diffraction (XRD) measurements revealed a strong dependence of crystallinity and sample morphology on PVP concentration. The 1-g PVP sample had the smoothest surface, with a root mean square roughness of 0.2 nm, as well as superior bulk uniformity with respect to the shape and intensity of XRD reflection peaks. This was confirmed by scanning electron microscopy measurements of a cross-section of the sample that revealed a uniform film without pores. SSE measurements were performed to obtain the output SSE voltages (V_SSE) of all samples, to which a platinum layer was added as a spin-detection layer. Repeatedly, the 1-g PVP sample had the best performance, demonstrating the importance of film crystallinity and morphology in the spin-to-charge conversion efficiency of YIG films.     

基于k-shell的复杂网络最短路径近似算法

复杂网络最短路径经典算法的处理效率较低，不适用于大规模复杂网络，而现有近似算法通用性有限，且计算准确率不理想，不能满足规模日益扩大的复杂网络中的最短路径计算需求。针对于此，提出基于[k]-shell的复杂网络最短路径近似算法。算法利用节点的[k]-shell值进行网络划分并引导搜索路径，利用超点聚合处理[k]-shell子网来降低路径搜索中节点和连边的规模，通过在路径搜索过程使用双向搜索树方法提高算法的计算效率和准确率。实验结果表明，算法通用性较好，在现实与仿真大规模复杂网络中均具有较高的计算效率和准确率。     

Discovery of New Antiproliferative Imidazopyrazole Acylhydrazones Able To Interact with Microtubule Systems

Even though immunotherapy has radically changed the search for anticancer therapies, there are still many different pathways that are open to intervention with traditional small molecules. To expand our investigation in the anticancer field, we report here a new series of compounds in which our previous pyrazole and imidazopyrazole scaffolds are linked to a differently decorated phenyl ring through an acylhydrazone linker. Preliminary tests on the library were performed at the National Cancer Institute (USA) against the full NCI 60 cell panel. The best compounds among the imidazopyrazole series were then tested by immunofluorescence staining for their inhibition of cell proliferation, apoptosis induction, and their effect on the cell cycle and on microtubules. Two compounds, in particular 4-benzyloxy-3-methoxybenzyliden imidazopyrazole-7-carbohydrazide showed good growth inhibition, with IC₅₀ values in the low-micromolar range, and induced apoptosis. Both compounds altered the cell-cycle phases with the appearance of polyploid cells. Immunofluorescence analysis evidenced microtubules alterations; tubulin polymerization assays and docking studies suggested the tubulin system to be the possible, although not exclusive, target of the new acylhydrazone series reported here.     

Interaction of Cucurbit[7]uril with Oxime K027, Atropine,and Paraoxon: Risky or Advantageous Delivery System?

Antidotes against organophosphates often possess physicochemical properties that mitigate their passage across the blood–brain barrier. Cucurbit[7]urils may be successfully used as a drug delivery system for bisquaternary oximes and improve central nervous system targeting. The main aim of these studies was to elucidate the relationship between cucurbit[7]uril, oxime K027, atropine, and paraoxon to define potential risks or advantages of this delivery system in a complex in vivo system. For this reason, in silico (molecular docking combined with umbrella sampling simulation) and in vivo (UHPLC—pharmacokinetics, toxicokinetics; acetylcholinesterase reactivation and functional observatory battery) methods were used. Based on our results, cucurbit[7]urils affect multiple factors in organophosphates poisoning and its therapy by (i) scavenging paraoxon and preventing free fraction of this toxin from entering the brain, (ii) enhancing the availability of atropine in the central nervous system and by (iii) increasing oxime passage into the brain. In conclusion, using cucurbit[7]urils with oximes might positively impact the overall treatment effectiveness and the benefits can outweigh the potential risks.     

AppFusion: Interactive Appearance Acquisition Using a Kinect Sensor

We present an interactive material acquisition system for average users to capture the spatially varying appearance of daily objects. While an object is being scanned, our system estimates its appearance on‐the‐fly and provides quick visual feedback. We build the system entirely on low‐end, off‐the‐shelf components: a Kinect sensor, a mirror ball and printed markers. We exploit the Kinect infra‐red emitter/receiver, originally designed for depth computation, as an active hand‐held reflectometer, to segment the object into clusters of similar specular materials and estimate the roughness parameters of BRDFs simultaneously. Next, the diffuse albedo and specular intensity of the spatially varying materials are rapidly computed in an inverse rendering framework, using data from the Kinect RGB camera. We demonstrate captured results of a range of materials, and physically validate our system.     

β-环糊精协同乙烯基咪唑离子液体脱除溶剂油中的萘

采用1-乙烯基-3-正丁基溴代咪唑离子液体（[VBIM]Br）为脱除剂，在β-环糊精协同作用下萃取溶剂油中的萘。本实验考察了不同单因素条件在[VBIM]Br离子液体与β-环糊精共同作用下对溶剂油中脱萘率的影响，同时通过响应面法优化脱除工艺条件。实验结果表明：[VBIM]Br离子液体与β-环糊精共同作用下对萘的萃取率比单独利用[VBIM]Br离子液体提高了15%以上，萃取率达到90%以上。离子液体简单回收后，重复使用5次过后，脱除率仍在80%以上。实验通过红外分析和紫外光谱分析了[VBIM]Br离子液体协同β-环糊精脱萘的机理，与[VBIM]Br离子液体协同作用下，β-环糊精对萘存在包合作用，实现了对溶剂油中萘的脱除。     

Combination of nuclear magnetic resonance spectroscopy and nonlinear methods to analyze the copolymerization of phosphonic acid derivatives

We demonstrate in this study that the combination of modern inline monitoring methods [here: inline nuclear magnetic resonance (NMR)] with simulations gains more exact and profound kinetic results than previously used methods like linearization without that combination. The ¹H-NMR spectroscopic data (more than 100 data points) are used to construct the copolymerization diagram. The reactivity ratios are obtained applying the van Herks nonlinear least square method. The examination of the radical copolymerization of 2-hydroxyethyl methacrylate (HEMA) with (2-{[2-(ethoxycarbonyl)prop-2-en-1-yl]oxy}ethyl) phosphonic acid (ECPPA) as important adhesive monomer used in dentistry yields reactivity ratios of r_HEMA = 1.83; r_ECPPA = 0.42. The copolymerization diagram reflects nonideal, non-azeotropic copolymerization. The sequence distribution of the obtained by Monte Carlo simulation indicates the generation of statistical copolymers. As an important finding, it is demonstrated that the repeating units responsible for etching and adhesion are arranged over the whole polymer chain, which is necessary to achieve proper functionality. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 48256.