bluuebunny/crossref_metadata_2025 huggingface dataset:
CO2 outgassing from the Yellow River network and its implications for riverine carbon cycle
Authors: Ran Lishan , Lu Xi Xi , Yang Huan , Li Lingyu , Yu Ruihong , Sun Huiguo , Han Jingtai
Published: June 2015

CO2 outgassing across water‐air interface is an important, but poorly quantified, component of riverine carbon cycle, largely because the data needed for flux calculations are spatially and temporally sparse. Based on compiled data sets measured throughout the Yellow River watershed and chamber measurements on the main stem, this study investigates CO2 evasion and assesses its implications for riverine carbon cycle. Fluxes of CO2 evasion present significant spatial and seasonal variations. High effluxes are estimated in regions with intense rock weathering or severe soil erosion that mobilizes organic carbon into the river network. By integrating seasonal changes of water surface area and gas transfer velocity (k), the CO2 efflux is estimated at 7.9 ± 1.2 Tg C yr−1 with a mean k of 42.1 ± 16.9 cm h−1. Unlike in lake and estuarine environments where wind is the main generator of turbulence, k is more correlated with flow velocity changes. CO2 evasion in the Yellow River network constitutes an important pathway in its riverine carbon cycling. Analyzing the watershed‐scale carbon budget indicates that 35% of the carbon exported into the Yellow River network from land is degassed during fluvial transport. The CO2 efflux is comparable to the carbon burial rate, while both larger than the fluvial export to the ocean. Comparing CO2 evasion with ecosystem productivity in the Yellow River watershed shows that its ecosystem carbon sink has previously been overestimated by >50%. Present efflux estimates are associated with uncertainty, and future work is needed to mechanistically understand CO2 evasion from the highly turbid waters.
Optical Coatings and Films
Authors: Macleod Angus
Published: June 2015

Optical coatings are largely treatments with a primary role of modifying in a desired way the optical properties of surfaces, but increasingly they are also taking more prominent leading roles where they form the basis of an application. The original article covered the basic principles and a wide range of typical specifications, and is still up to date. However, there are some more specialized, or less common, coatings that are exciting increasing current interest. Admittance loci help with understanding many of these. Moth‐eye antireflection coatings, structured to present graded properties, are becoming more important, especially in difficult materials. Coatings that exhibit surface plasmon resonances are increasingly employed as sensitive sensors. Distributed Bragg reflectors and one‐dimensional photonic crystals are essentially alternative terms used primarily for reflecting multilayers. Gain in optical coatings has been the subject of a number of studies, and admittance loci help explain the effects. Coherent perfect absorbers incorporate absorbing films and frequently take the form of switches that can be activated by light of the correct phase and wavelength. Metamaterials are materials deliberately structured to present properties beyond those found in nature. They might find some application in optical coatings.
Label‐free Linear and Nonlinear Spectroscopic Imaging in Biology and Medicine
Authors: Cicchi Riccardo , Pavone Francesco Saverio
Published: June 2015

Modern optical and spectroscopic methods offer several label‐free microscopic modalities for improving diagnostic performances on several biological samples, including cells, tissue slices, and fresh biopsies. The relatively recent implementation of multiple linear and nonlinear microspectroscopic techniques in a multimodal approach provides complementary information on the sample under investigation and offers the possibility for integrating morphological with functional‐chemical information in a label‐free manner. In particular, the multimodal approach is crucial for obtaining a morphochemical quantitative analysis of cell cultures and tissue specimens, providing a high‐resolution label‐free support to standard cytological, histological, and immunohistochemical methods. Optical and biophysical researchers successfully have been employing these microspectroscopic techniques for more than a decade, making them increasingly popular among biologists and medical doctors. The label‐free approach also offers the potential for extending the applicability of the methods fromex vivosamples toin vivoexamination on both animal models and human subjects, providing new powerful diagnostic tools that could be employed in a clinical setting in the near future.
Fluorescence Imaging for Biomedical Analysis
Authors: Fixler Dror
Published: June 2015

Fluorescence imaging techniques became powerful tools for inquisitive biologists and medical doctors. During the past decade, the description of new imaging modalities such as fluorescence life‐time, confocal, fluorescence anisotropy, and two‐photon microscopy has triggered an explosion in fluorescence imaging for biomedical analysis techniques. This article describes the basic principle of fluorescence imaging techniques and elaborates about their biomedical analysis applications
A Metal‐Free Approach Toward Saturated N‐Propargyl Heterocycles via an Annulation/Decarboxylative Coupling Sequence
Authors: Feng Huangdi , Jia Huihui , Sun Zhihua
Published: June 2015

A three‐component reaction of a 1,2‐amino alcohol or 1,3‐amino alcohol with a formaldehyde solution and a propiolic acid was developed and studied. This new strategy provided an efficient access to biologically and synthetically important N‐propargyl oxazolidines, 1,3‐oxazinanes and thiazolidine bearing a diverse range of substituents in good yields. The transformation involves a cascade process that begins with an annulation and is followed by the metal‐free decarboxylative coupling.

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NMR imaging of low pressure, gas‐phase transport in packed beds using hyperpolarized xenon‐129
Authors: Pavlovskaya Galina , Six Joseph , Meersman Thomas , Gopinathan Navin , Rigby Sean P.
Published: June 2015

Gas‐phase magnetic resonance imaging (MRI) has been used to investigate heterogeneity in mass transport in a packed bed of commercial, alumina, catalyst supports. Hyperpolarized 129Xe MRI enables study of transient diffusion for microscopic porous systems using xenon chemical shift to selectively image gas within the pores, and, thence, permits study of low‐density, gas‐phase mass‐transport, such that diffusion can be studied in the Knudsen regime, and not just the molecular regime, which is the limitation with other current techniques. Knudsen‐regime diffusion is common in many industrial, catalytic processes. Significantly, larger spatial variability in mass transport rates across the packed bed was found compared to techniques using only molecular diffusion. It has thus been found that that these heterogeneities arise over length‐scales much larger than ∼100 µm. © 2015 American Institute of Chemical Engineers AIChE J, 61: 4013–4019, 2015
Free‐ranging Cayo Santiago rhesus monkeys (Macaca mulatta): III. Dental eruption patterns and dental pathology
Authors: Wang Qian , Turnquist Jean E. , Kessler Matthew J.
Published: June 2015

This article describes the dental eruption patterns, dentition, and dental wear, including tooth loss and breakage, of the free‐ranging population of rhesus monkeys (Macaca mulatta) on Cayo Santiago (CS), Puerto Rico, ranging from 24 hr to 25 years old. Of the 694 monkeys on the island in the year 1985, 688 (99.1%; 366 males, 322 females) were captured and the dentition of 685 subjects (98.7% of the total population; 366 males, 319 females) was examined. Animals ranged in age from less than 24 hr to 331 months (27.58 years), encompassing the entire life span of the CS macaques. Results demonstrated that the first deciduous teeth appeared as early as the third day of life and that the sequence of dental eruption was comparable to the pattern observed in laboratory rhesus. However, there were slight differences in the age of eruption of individual teeth. For example, the canines and third molars erupted about a year later in the CS macaques compared to some laboratory rhesus. Overall, CS rhesus had good oral health and dental condition although tooth wear, loss, and breakage were common in aged animals, especially in males. This report, combined with earlier studies on morphological characteristics and skeletal remains of the CS macaques, provides the basis for further studies on the biology, genetics, life history, and effects of the environment on rhesus monkeys. Am. J. Primatol. 78:127–142, 2016. © 2016 Wiley Periodicals, Inc.
Juvenile social relationships reflect adult patterns of behavior in wild geladas
Authors: Barale Caitlin L. , Rubenstein Daniel I. , Beehner Jacinta C.
Published: June 2015

Unlike many mammals, primates spend much of their lives as reproductively‐immature juveniles. During the juvenile period, they develop social relationships and physical skills that both facilitate survival to adulthood and impact adult fitness. In this study, we use 2 years of observational data to examine the development of these skills across the juvenile period in a wild cercopithecine primate, the gelada (Theropithecus gelada). As adults, male and female geladas require different skills to be successful; we therefore expected sex differences in social behavior and partner choice during the juvenile period to already reflect these sex‐specific trajectories. For example, males, who disperse at puberty and ultimately must challenge other adult males for access to mates, should invest in high‐energy play‐fighting with other males to develop fighting and rival assessment skills. In contrast, philopatric females, who remain with their close kin throughout their lives, should invest more in forming less‐physical and more‐social bonds with other females within their group. As predicted, sex differences that foreshadowed sex‐specific adult roles were apparent in play rates, the average number of play partners per individual, grooming partner types and social partner preferences. Males played more and had more play partners than same‐age females. Males also groomed more often with individuals from outside their natal group than females, although no sex difference was observed in either grooming rates or number of grooming partners per individual. Females stopped playing earlier than males, and instead invested in grooming relationships with close relatives. Additionally, we found that individual play and grooming rates were temporally consistent for both males and females (i.e., from one year to the next year), suggesting that individuals exhibit stable behavioral phenotypes. We conclude by discussing how early life in geladas may shape adult behavior and reproductive strategies. Am. J. Primatol. 77:1086–1096, 2015. © 2015 Wiley Periodicals, Inc.
Are human hands and feet affected by climate? A test of Allen's rule
Authors: Betti Lia , Lycett Stephen J. , von Cramon‐Taubadel Noreen , Pearson Osbjorn M.
Published: June 2015

Objectives

In recent years, several studies have shown that populations from cold, high‐latitude regions tend to have relatively shorter limbs than populations from tropical regions, with most of the difference due to the relative length of the zeugopods (i.e., radius, ulna, tibia, fibula). This pattern has been explained either as the consequence of long‐term climatic selection or of phenotypic plasticity, with temperature having a direct effect on bone growth during development. The aims of this study were to test whether this pattern of intra‐limb proportions extended to the bones of the hands and feet, and to determine whether the pattern remained significant after taking into account the effects of neutral evolutionary processes related to population history.

Materials and Methods

Measurements of the limb bones, including the first metatarsal and metacarpal, were collected for 393 individuals from 10 globally distributed human populations. The relationship between intra‐limb indices and minimum temperature was tested using generalized least squares regression, correcting for spatial autocorrelation.

Results

The results confirmed previous observations of a temperature‐related gradient in intra‐limb proportions, even accounting for population history. This pattern extends to the hands, with populations from cold regions displaying a relatively shorter and stockier first metacarpal; however, the first metatarsal appears to be wider but not shorter in cold‐adapted populations.

Discussion

The results suggest that climatic adaptation played a role in shaping variation in limb proportions between human populations. The different patterns shown by the hands and feet might be due to the presence of evolutionary constraints on the foot to maintain efficient bipedal locomotion. Am J Phys Anthropol 158:132–140, 2015. © 2015 Wiley Periodicals, Inc.
Strukturbasierte Entwicklung von Protein‐Protein‐Interaktionsinhibitoren: Stabilisierung und Nachahmung von Peptidliganden
Authors: Pelay‐Gimeno Marta , Glas Adrian , Koch Oliver , Grossmann Tom N.
Published: June 2015

Protein‐Protein‐Interaktionen (PPIs) spielen auf allen Ebenen der Zellorganisation eine wichtige Rolle, was die Entwicklung von PPI‐Inhibitoren äußerst interessant macht. Die Herstellung von selektiven Inhibitoren ist wegen der relativ flachen und ausgedehnten Protein‐Protein‐Interaktionsflächen oftmals sehr aufwendig. Derartige Inhibitoren können beispielsweise durch das Nachahmen von Peptidliganden in deren bioaktiver Konformation generiert werden. Für die Entwicklung so genannter Peptidmimetika steht eine Reihe von Ansätzen zur Verfügung, die eine Ausrichtung der Seitenkettenfunktionalitäten in Analogie zu einer bestimmten Peptidsekundärstruktur ermöglichen. In diesem Aufsatz führen wir eine neue Klassifizierung von Peptidmimetika (Klasse A–D) ein, die eine klare Zuordnung der bestehenden Strategien erlaubt. Basierend auf dieser Klassifizierung werden Strategien erörtert, die bereits für ein strukturbasiertes Design von PPI‐Inhibitoren durch Stabilisierung oder Nachahmung von Kehren, β‐Faltblattstrukturen und Helices angewendet wurden.
Strukturaufklärung und Aktivität des aus einer riesigen nicht‐ ribosomalen Peptidsynthetase stammenden D‐/L‐Pentadecapeptids Kolossin A
Authors: Bode Helge B. , Brachmann Alexander O. , Jadhav Kirtikumar B. , Seyfarth Lydia , Dauth Christina , Fuchs Sebastian W. , Kaiser Marcel , Waterfield Nick R. , Sack Holger , Heinemann Stefan H. , Arndt Hans‐Dieter
Published: June 2015

Es wird die bislang größte zusammenhängende bakterielle nicht‐ribosomale Peptidsynthetase (NRPS) beschrieben, die aus 15 konsekutiven Modulen besteht und aus einem einzigen voll funktionalen Gen des entomopathogenen Bakteriums Photorhabdus luminescens hervorgeht. Die Identifikation ihres kryptischen Biosyntheseprodukts wurde mithilfe einer Kombination aus Genomanalyse, Promotoraustausch, Isotopenmarkierung und Totalsynthese einer fokussierten Sammlung von Peptidkandidaten erreicht. Obwohl zur wachsenden Klasse der D‐/L‐Peptid‐Naturstoffe zählend, wies der produzierte Metabolit Kolossin A keine nennenswerte antibakterielle Aktivität auf und ist möglicherweise an einer Interspeziesinteraktion beteiligt. Ein Stereoisomer des ungewöhnlichen Naturstoffs zeigte hohe Aktivität gegen Trypanosoma brucei rhodesiense, einen hartnäckigen Parasiten, der die tödliche afrikanische Schlafkrankheit verursacht.
Biomass Oxidation: Formyl CH Bond Activation by the Surface Lattice Oxygen of Regenerative CuO Nanoleaves
Authors: Amaniampong Prince N. , Trinh Quang Thang , Wang Bo , Borgna Armando , Yang Yanhui , Mushrif Samir H.
Published: June 2015

An integrated experimental and computational investigation reveals that surface lattice oxygen of copper oxide (CuO) nanoleaves activates the formyl CH bond in glucose and incorporates itself into the glucose molecule to oxidize it to gluconic acid. The reduced CuO catalyst regains its structure, morphology, and activity upon reoxidation. The activity of lattice oxygen is shown to be superior to that of the chemisorbed oxygen on the metal surface and the hydrogen abstraction ability of the catalyst is correlated with the adsorption energy. Based on the present investigation, it is suggested that surface lattice oxygen is critical for the oxidation of glucose to gluconic acid, without further breaking down the glucose molecule into smaller fragments, because of CC cleavage. Using CuO nanoleaves as catalyst, an excellent yield of gluconic acid is also obtained for the direct oxidation of cellobiose and polymeric cellulose, as biomass substrates.
Isoprenoid Biosynthesis in Pathogenic Bacteria: Nuclear Resonance Vibrational Spectroscopy Provides Insight into the Unusual [4Fe‐4S] Cluster of the E. coli LytB/IspH Protein
Authors: Faus Isabelle , Reinhard Annegret , Rackwitz Sergej , Wolny Juliusz A. , Schlage Kai , Wille Hans‐Christian , Chumakov Aleksandr , Krasutsky Sergiy , Chaignon Philippe , Poulter C. Dale , Seemann Myriam , Schünemann Volker
Published: June 2015

The LytB/IspH protein catalyzes the last step of the methylerythritol phosphate (MEP) pathway which is used for the biosynthesis of essential terpenoids in most pathogenic bacteria. Therefore, the MEP pathway is a target for the development of new antimicrobial agents as it is essential for microorganisms, yet absent in humans. Substrate‐free LytB has a special [4Fe‐4S]2+ cluster with a yet unsolved structure. This motivated us to use synchrotron‐based nuclear resonance vibrational spectroscopy (NRVS) in combination with quantum chemical‐molecular mechanical (QM/MM) calculations to gain more insight into the structure of substrate‐free LytB. The apical iron atom of the [4Fe‐4S]2+ is clearly linked to three water molecules. We additionally present NRVS data of LytB bound to its natural substrate, (E)‐4‐hydroxy‐3‐methylbut‐2‐en‐1‐yl diphosphate (HMBPP) and to the inhibitors (E)‐4‐amino‐3‐methylbut‐2‐en‐1‐yl diphosphate and (E)‐4‐mercapto‐3‐methylbut‐2‐en‐1‐yl diphosphate.
Diastereodivergent Asymmetric 1,4‐Addition of Oxindoles to Nitroolefins by Using Polyfunctional Nickel‐Hydrogen‐Bond‐Azolium Catalysts
Authors: Mechler Melanie , Peters René
Published: June 2015

Diastereodivergency is a challenge for catalytic asymmetric synthesis. For many reaction types, the generation of one diastereomer is inherently preferred, while the other diastereomers are not directly accessible with high efficiency and require circuitous synthetic approaches. Overwriting the inherent preference by means of a catalyst requires control over the spatial positions of both reaction partners. We report a novel polyfunctional catalyst type in which a NiII‐bis(phenoxyimine) unit, free hydroxy groups, and an axially chiral bisimidazolium entity participate in the stereocontrol of the direct 1,4‐addition of oxindoles to nitroolefins. Both epimers of the 1,4‐adduct are accessible in excess on demand by changes to the ligand constitution and configuration. As the products have been reported to be valuable precursors to indole alkaloids, this method should allow access to their epimeric derivatives.
Maternal periconceptional alcohol consumption and congenital heart defects
Authors: Zhu Yong , Romitti Paul A. , Caspers Conway Kristin M. , Shen Dereck H. , Sun Lixian , Browne Marilyn L. , Botto Lorenzo D. , Lin Angela E. , Druschel Charlotte M. ,   the National Birth Defects Prevention Study
Published: June 2015

Background

Congenital heart defects (CHDs) are the leading cause of infant death from birth defects. Animal studies suggest in utero alcohol exposure is a teratogen for cardiogenesis; however, results from epidemiologic studies are mixed.

Methods

Data from the National Birth Defects Prevention Study were used to estimate associations between CHDs and case (n = 7076) and control (n = 7972) mother reports of periconceptional (1 month before pregnancy through the first trimester) alcohol consumption with expected delivery dates during 1997 to 2007. CHDs were examined by category (conotruncal, septal, left ventricular outflow tract obstruction, and right ventricular outflow tract obstruction, heterotaxy with CHD) and subtype (e.g., tetralogy of Fallot [TOF]). Alcohol measures examined were any consumption, maximum average drinks per month, binge drinking, and alcohol type. Adjusted odds ratios and 95% confidence intervals were estimated using unconditional logistic regression analysis.

Results

Increased risks, albeit marginally statistically significant, were observed for TOF and each maternal alcohol measure examined and for right ventricular outflow tract obstruction and heterotaxy with CHD and consumption of distilled spirits. Significantly reduced risks were observed for several CHD categories (septal defects, left ventricular outflow tract obstruction, and right ventricular outflow tract obstruction) and some corresponding subtypes with different alcohol measures. Significant risks were not observed for the other CHDs examined.

Conclusion

Analysis of this large, well‐defined study sample did not show statistically significant increased risks between measures of maternal alcohol consumption and most CHDs examined. These findings may reflect, in part, limitations with retrospective exposure assessment or unmeasured confounders. Additional studies with continued improvement in measurement of alcohol consumption are recommended. Birth Defects Research (Part A) 103:617–629, 2015. © 2015 Wiley Periodicals, Inc.
A Weibull statistics‐based lignocellulose saccharification model and a built‐in parameter accurately predict lignocellulose hydrolysis performance
Authors: Wang Mingyu , Han Lijuan , Liu Shasha , Zhao Xuebing , Yang Jinghua , Loh Soh Kheang , Sun Xiaomin , Zhang Chenxi , Fang Xu
Published: June 2015

Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics‐based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed.
Ultrastructure of the three anterior cruciate ligament bundles
Authors: Suzuki Daisuke , Otsubo Hidenori , Watanabe Takafumi , Kamiya Tomoaki , Nagoya Satoshi , Yamashita Toshihiko , Shino Konsei
Published: June 2015

The anterior cruciate ligament (ACL) can be morphologically separated into not only two, but three bundles: the anteromedial‐medial bundle (AM‐MB), the anteromedial‐lateral bundle (AM‐LB), and the posterolateral bundle (PLB). Our hypothesis was that the three bundles differ in their microstructures. The purpose of this study was to clarify the microstructural differences among the three bundles. The normal ACLs of six fresh frozen cadavers were harvested. After the AM‐MB, AM‐LB, and PLB were identified, their fibril structures were analyzed using a transmission electron microscope. The fibril orientation, distribution pattern, and the mass average diameter of the fibrils (MAD) were compared among the AM‐MBs, AM‐LBs, and PLBs. The AM‐MB and AM‐LB fibrils were arranged mostly in the longitudinal direction, while the PLB fibrils were not aligned in a uniform direction. The fibril diameter distribution pattern of AM‐MBs showed a bi‐modal pattern due to the existence of small‐diameter (30‐40 nm) and large‐diameter fibrils (70‐80 nm), while that of the AM‐LBs and PLBs had a unimodal pattern with one prominent high peak at a diameter of 50‐60 nm. The mean MAD of the AM‐MBs (83.2 − 11.2 nm) was significantly larger than that of the PLBs (66.8 − 7.7 nm), while it showed no significant difference compared to that of the AM‐LBs (77.6 − 12.3 nm). The three ACL bundles have different ultrastructures. The AM‐MB predominantly includes thick, uni‐directionally oriented fibrils like tendons, while the PLB consists of thinner, multi‐directionally oriented fibrils. The AM‐LB shows an intermediate structure between the AM‐MB and the PLB. Clin. Anat. 28:910–916, 2015. © 2015 Wiley Periodicals, Inc.
New Polyurethane/Docosane Microcapsules as Phase‐Change Materials for Thermal Energy Storage
Authors: Felix De Castro Paula , Shchukin Dmitry G.
Published: June 2015

Polyurethane microcapsules were prepared by mini‐emulsion interfacial polymerization for encapsulation of phase‐change material (n‐docosane) for energy storage. Three steps were followed with the aim to optimize synthesis conditions of the microcapsules. First, polyurethane microcapsules based on silicone oil core as an inert template with different silicone oil/poly(ethylene glycol)/4,4′‐diphenylmethane diisocyanate wt % ratio were synthesized. The surface morphology of the capsules was analyzed by scanning electronic microscopy (SEM) and the chemical nature of the shell was monitored by Fourier transform infrared spectroscopy (FT‐IR). Capsules with the silicone oil/poly(ethylene glycol)/4,4′‐diphenylmethane diisocyanate 10/20/20 wt % ratio showed the best morphological features and shell stability with average particle size about 4 μm, and were selected for the microencapsulation of the n‐docosane. In the second stage, half of the composition of silicone oil was replaced with n‐docosane and, finally, the whole silicone oil content was replaced with docosane following the same synthetic procedure used for silicone oil containing capsules. Thermal and cycling stability of the capsules were investigated by thermal gravimetric analysis (TGA) and the phase‐change behavior was evaluated by differential scanning calorimetry (DSC).
Wachstumsmessungen von Kristallen in sauberen und verunreinigten Lösungen: Einzelkristall vs. Kollektiv
Authors: Altaher Hamid , Frohberg Patrick , Ulrich Joachim
Published: June 2015

Informationen über Kristallwachstumsgeschwindigkeiten und über den Einfluss von Fremdstoffen sind für die Auslegung industrieller Kristallisationsprozesse essenziell. Dazu wurde der Einfluss trivalenter Metallionen Fe3+ in der Lösung und im Kristall auf die Wachstums‐ und Auflösegeschwindigkeit von Magnesiumsulfat‐Hexahydrat‐Kristallen untersucht. Die Ergebnisse zeigen deutlich kinetische und thermodynamische Effekte durch Verunreinigungen, die bei der Apparateauslegung zu berücksichtigten sind. Zudem müssen Effekte einer Wachstumsdispersion durch Untersuchungen von Kristallkollektiven ausgeschlossen werden und die Erfassung der Kristallwachstumsdaten aus den realen Ausgangslösungen erfolgen.
High Performance Top‐Emitting Organic Light‐Emitting Diodes for Super Video Graphics Array Monochromatic Microdisplays Application
Authors: Wu Yukun , Zhang Zhensong , Yue Shouzhen , Huang Ran , Du Huan , Zhao Yi
Published: June 2015

We have demonstrated a high performance top‐emitting organic light‐emitting diode (TEOLED) achieving a brightness of 1000 cd/m2 at a low voltage of 3.4 V, a power efficiency of 55.2 lm/W at a brightness of 611 cd/m2, and a low efficiency roll‐off 5.1% calculated from the maximum efficiency value to that of 5000 cd/m2. Such improved properties are controlled by electron injection from 7‐diphenyl‐1,10‐phenanthroline (BPhen) into and transport by the 2,4,6‐tris[3′‐(pyridin‐3‐yl)biphenyl‐3‐yl]‐1,3,5‐triazine (TmPPPyTz) layer along with hole injection from 4,4′,4′′‐tris(N‐carbazolyl)diphenylamine (TcTa) directly into the fac‐tris(2‐phenylpyridine)iridium [Ir(ppy)3] highest occupied molecular level (HOMO), leading to direct carrier recombination and excitons formation on the phosphor dopants. Eventually we integrated our high performance TEOLEDs on complementary metal oxide semiconductor (CMOS) substrates to realize super video graphics array (SVGA) OLED microdisplays.
Enabling cloud bursting for life sciences within Galaxy
Authors: Afgan Enis , Coraor Nate , Chilton John , Baker Dannon , Taylor James ,   The Galaxy Team
Published: June 2015

Fueled by the radically increased capacity to generate data over the past decade, the field of biomedical research has been constrained by the ability to analyze data. Galaxy, a Web‐based, open‐source data integration and analysis platform for life science research, has been democratizing access to data analysis tools. However, the scale of data and the scope of tools required have proven to be a significant challenge for any monolithic deployment of the Galaxy application. We have found that a distributed and federated approach to utilizing compute and storage resources is necessary. This paper describes the ongoing efforts in creating a ubiquitous platform capable of simultaneously utilizing dedicated as well as on‐demand cloud resources. Specifically, the requirements, process, and an implementation of a cloud‐bursting system are detailed. Copyright © 2010 John Wiley & Sons, Ltd.
The Bright Future of Unconventional σ/π‐Hole Interactions
Authors: Bauzá Antonio , Mooibroek Tiddo J. , Frontera Antonio
Published: June 2015

Non‐covalent interactions play a crucial role in (supramolecular) chemistry and much of biology. Supramolecular forces can indeed determine the structure and function of a host–guest system. Many sensors, for example, rely on reversible bonding with the analyte. Natural machineries also often have a significant non‐covalent component (e.g. protein folding, recognition) and rational interference in such ‘living’ devices can have pharmacological implications. For the rational design/tweaking of supramolecular systems it is helpful to know what supramolecular synthons are available and to understand the forces that make these synthons stick to one another. In this review we focus on σ‐hole and π‐hole interactions. A σ‐ or π‐hole can be seen as positive electrostatic potential on unpopulated σ* or π(*) orbitals, which are thus capable of interacting with some electron dense region. A σ‐hole is typically located along the vector of a covalent bond such as XH or XHlg (X=any atom, Hlg=halogen), which are respectively known as hydrogen and halogen bond donors. Only recently it has become clear that σ‐holes can also be found along a covalent bond with chalcogen (XCh), pnictogen (XPn) and tetrel (XTr) atoms. Interactions with these synthons are named chalcogen, pnigtogen and tetrel interactions. A π‐hole is typically located perpendicular to the molecular framework of diatomic π‐systems such as carbonyls, or conjugated π‐systems such as hexafluorobenzene. Anion–π and lone‐pair–π interactions are examples of named π‐hole interactions between conjugated π‐systems and anions or lone‐pair electrons respectively. While the above nomenclature indicates the distinct chemical identity of the supramolecular synthon acting as Lewis acid, it is worth stressing that the underlying physics is very similar. This implies that interactions that are now not so well‐established might turn out to be equally useful as conventional hydrogen and halogen bonds. In summary, we describe the physical nature of σ‐ and π‐hole interactions, present a selection of inquiries that utilise σ‐ and π‐holes, and give an overview of analyses of structural databases (CSD/PDB) that demonstrate how prevalent these interactions already are in solid‐state structures.
Utilizing Benign Oxidants for Selective Aerobic Oxidations Using Heterogenized Platinum Nanoparticle Catalysts
Authors: Hinde Christopher S. , Gill Arran M. , Wells Peter P. , Hor T. S. Andy , Raja Robert
Published: June 2015

By using platinum nanoparticle catalysts that are generated in situ by extrusion from a porous copper chlorophosphate framework, the role of oxidants in the selective oxidation of benzyl alcohol to benzaldehyde was evaluated, with a view to establishing structure–property relationships. With a detailed study of the kinetic properties of the oxidation reaction, it has been determined that the aerobic oxidation pathways progress with lower levels of product selectivity and higher activation energies (72.4 kJ mol−1) than the peroxide‐based ones (23.6 kJ mol−1); affording valuable insights in the design of solid catalysts for selective oxidation reactions. Furthermore, through the use of X‐ray absorption spectroscopy, the effect of calcination temperature on the degree of extrusion and its influence on nanoparticle formation have been evaluated, leading to the establishment of structure–activity correlations between the observed activation energies and the proportion of nanoparticle species generated.
Stability and Hopf bifurcation of a diffusive predator‐prey model with hyperbolic mortality
Authors: Sambath Muniyagounder , Balachandran Krishnan , Suvinthra Murugan
Published: June 2015

The dynamics of a reaction‐diffusion predator‐prey model with hyperbolic mortality and Holling type II response effect is considered. The stability of the positive equilibrium and the existence of Hopf bifurcation are investigated by analyzing the distribution of eigenvalues without diffusion. We also study the spatially homogeneous and nonhomogeneous periodic solutions through all parameters of the system which are spatially homogeneous. To verify our theoretical results, some numerical simulations are also presented. © 2015 Wiley Periodicals, Inc. Complexity 21: 34–43, 2016
Experiences of Detention under the Mental Health Act for Adults with Anorexia Nervosa
Authors: Seed Tara , Fox John , Berry Katherine
Published: June 2015

People with Anorexia Nervosa are often resistant to treatment and can be detained under the Mental Health Act. Detention can be distressing for some client groups; however, there is little research to explore how people with Anorexia Nervosa experience detention and how these experiences impact on recovery. This study utilized a qualitative methodology to develop a model for understanding how people perceive, experience and process detention under the Mental Health Act. Data from 12 participants was analysed using constructivist grounded theory. Four overarching categories conceptualize their experience over time: ‘the battle’, ‘the bubble’, ‘stepping out of the bubble’ and ‘the anorexic self’. Within each overarching category are further subordinate categories that represent the nuances of the data. The resultant model is discussed in relation to the literature, whilst recommendations have been made to embed person‐centred, recovery practice into inpatient services. Copyright © 2015 John Wiley & Sons, Ltd.

Key Practitioner Message

People detained under the mental health act with anorexia nervosa often respond by engaging in a battle with clinicians.

This follows by the person withdrawing into a ‘bubble’ where the individual starts to feel some relief that they are no longer in control of their eating, but this competes with the lack of self and the emerging anorexic self.

Clinicians need to be aware that individuals detained may have mixed feelings about their hospital admission.
Synthesis of kesterite nanopowders with bandgap tuning ligands
Authors: Podsiadlo Slawomir , Bialoglowski Maciej , Fadaghi Mohammad , Matyszczak Grzegorz , Kardas Kornelia , Dluzewski Piotr , Data Przemyslaw , Lapkowski Mieczyslaw
Published: June 2015

A rapid development of solar cells has been observed within recent years. Semiconducting materials based on Cu2ZnSnS4 with the kesterite structure offer a promise of low‐cost and environmentally friendly solar cells. The energy gap of Cu2ZnSnS4, which is about 1.5 eV, can be optimized with addition of organic ligands. We report a method of obtaining kesterite nanopowders with grain diameter of approximately 5 nm via solution synthesis using metal chlorides and sulfur in oleylamine at 230 °C. The ligand exchange for diphenylamine upshifted the value of the bandgap to 2.2 eV, which makes it a promising material for an upper layer in tandem photovoltaic devices.
High Turnover Catalase Activity of a Mixed‐Valence MnIIMnIII Complex with Terminal Carboxylate Donors
Authors: Singh Reena , Haukka Matti , McKenzie Christine J. , Nordlander Ebbe
Published: June 2015

The neutral dimanganese(II,III) complex [Mn2(BCPMP)(OAc)2] [1; BCPMP3– = 2,6‐bis({(carboxymethyl)[(1‐pyridyl)methyl]amino}methyl)‐4‐methylphenolato] has been synthesized and characterized. The complex contains two terminal carboxylate donors. Complex 1 was found to be an effective catalyst for the disproportionation of H2O2 with high catalytic rate and a turnover number of 7500, the highest turnover reported to date for a catalase mimic. The rates and TON were significantly higher than recorded for a dicationic dimanganese(II,III) counterpart ([Mn2(BPBP)(OAc)2]·(ClO4)2, 2; BPBP– = 2,6‐bis{[bis(2‐pyridylmethyl)amino]methyl}‐4‐butylphenolato), which lacks the terminal carboxylate donors, suggesting that introduction of a terminal carboxylate donor improves activity. A well‐resolved 16‐line pattern obtained upon addition of H2O2 to complex 1 suggests involvement of an MnIIIMnIV species in the catalytic cycle.
Tricomponent coupling biodiesel production catalyzed by surface modified calcium oxide
Authors: Tang Ying , Li Lili , Wang Shanshan , Cheng Qitong , Zhang Jie
Published: June 2015

Commercial CaO has been used as basic catalysts for tricomponent coupling biodiesel production using the reactant of methanol, rapeseed oil, and dimethyl carbonate (DMC) under mild reaction condition to produce no‐glycerol biodiesel. To enhance the catalytic efficiency, surface modification was carried out over commercial CaO. The yield of fatty acid methyl ester (FAME) was enhanced to 98.8% over 0.01% ethyl bromoacetate modified CaO at the oil/DMC/methanol ratio of 1:1:8 under 65°C in 6 h. Good performance of modified CaO in water‐contained reactant shows its high capacity of water resistance, which can be further confirmed by the humidity test of modified CaO in the vapor‐saturated atmosphere. The FT‐IR analysis confirms the chemical connection of modifier and CaO. The effect of surface modification on the physicochemical properties of CaO was evidenced by TGA, XRD, BET, CO2‐TPD, and SEM. © 2015 American Institute of Chemical Engineers Environ Prog, 35: 257–262, 2016
Automated Trait Scores for GRE® Writing Tasks
Authors: Attali Yigal , Sinharay Sandip
Published: June 2015

The e‐rater® automated essay scoring system is used operationally in the scoring of the argument and issue tasks that form the Analytical Writing measure of the GRE® General Test. For each of these tasks, this study explored the value added of reporting 4 trait scores for each of these 2 tasks over the total e‐rater score. The 4 trait scores are word choice, grammatical conventions, fluency and organization, and content. First, confirmatory factor analysis supported this underlying structure. Next, several alternative ways of determining feature weights for trait scores were compared: weights based on regression parameters of the trait features on human scores, reliability of trait features, and loadings of features from factor analytic results. In addition, augmented trait scores, based on information from other trait scores, were also analyzed. The added value of all trait score variants was evaluated by comparing the ability to predict a particular trait score on one task from either the same trait score on the other task or the e‐rater score on the other task. Results supported the use of trait scores and are discussed in terms of their contribution to the construct validity of e‐rater as an alternative essay scoring method.
Dynamic compression combined with SOX‐9 overexpression in rabbit adipose‐derived mesenchymal stem cells cultured in a three‐dimensional gradual porous PLGA composite scaffold upregulates HIF‐1α expression
Authors: Chen Xu , Li Jianjun , Wang Enbo , Zhao Qun , Kong Zhan , Yuan Xiangnan
Published: June 2015

There is considerable interest in how the fate of adipose‐derived stem cells is determined. Physical stimuli play a crucial role in skeletogenesis and in cartilage repair and regeneration. In the present study, we investigated the comparative and interactive effects of dynamic compression and SRY‐related high‐mobility group box gene‐9 (SOX‐9) on chondrogenesis of rabbit adipose‐derived stem cells in three‐dimensional gradual porous PLGA (polylactic‐co‐glycolic acid) composite scaffolds. Articular cartilage is stratified into zones delineated by characteristic changes in cellular, matrix, and nutritive components. As a consequence, biochemical and biomechanical properties vary greatly between the different zones, giving the tissue its unique structure and, thus, the ability to cope with extreme loading. The effects on development of the cartilage were examined using a combination of computational modeling to predict alterations in biophysical stimuli, detailed morphometric analysis of 3D digital representations. In addition, early chondrogenic differentiation was assessed via real‐time PCR of mRNA expression levels for bone‐ and cartilage‐specific gene markers. Our findings define the important role of dynamic compression combined with SOX‐9 overexpression duringin vitrogeneration of tissue‐engineering cartilage and suggest that a 3D gradual porous PLGA composite scaffold may benefit articular cartilage tissue engineering in cartilage regeneration for better force distribution. © 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 103A: 3886–3895, 2015.
Temperature responsive hydrogels enable transient three‐dimensional tumor cultures via rapid cell recovery
Authors: Heffernan John M. , Overstreet Derek J. , Srinivasan Sanjay , Le Long D. , Vernon Brent L. , Sirianni Rachael W.
Published: June 2015

Recovery of live cells from three‐dimensional (3D) culture would improve analysis of cell behaviors in tissue engineered microenvironments. In this work, we developed a temperature responsive hydrogel to enable transient 3D culture of human glioblastoma (GBM) cells. N‐isopropylacrylamide was copolymerized with hydrophilic grafts and functionalized with the cell adhesion peptide RGD to yield the novel copolymer poly(N‐isopropylacrylamide‐co‐Jeffamine® M‐1000 acrylamide‐co‐hydroxyethylmethacrylate‐RGD), or PNJ‐RGD. This copolymer reversibly gels in aqueous solutions when heated under normal cell culture conditions (37°C). Moreover, these gels redissolve within 70 s when cooled to room temperature without the addition of any agents to degrade the synthetic scaffold, thereby enabling rapid recollection of viable cells after 3D culture. We tested the efficiency of cell recovery following extended 3D culture and were able to recover more than 50% of viable GBM cells after up to 7 days in culture. These data demonstrate the utility of physically crosslinked PNJ‐RGD hydrogels as a platform for culture and recollection of cells in 3D. © 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 104A: 17–25, 2016.
Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy sampling
Authors: Lv Chao , Aitchison Erick W. , Wu Dongsheng , Zheng Lianqing , Cheng Xiaolin , Yang Wei
Published: June 2015

Hydrogen sulfide (H2S), a commonly known toxic gas compound, possesses unique chemical features that allow this small solute molecule to quickly diffuse through cell membranes. Taking advantage of the recent orthogonal space tempering (OST) method, we comparatively mapped the transmembrane free energy landscapes of H2S and its structural analogue, water (H2O), seeking to decipher the molecular determinants that govern their drastically different permeabilities. As revealed by our OST sampling results, in contrast to the highly polar water solute, hydrogen sulfide is evidently amphipathic, and thus inside membrane is favorably localized at the interfacial region, that is, the interface between the polar head‐group and nonpolar acyl chain regions. Because the membrane binding affinity of H2S is mainly governed by its small hydrophobic moiety and the barrier height inbetween the interfacial region and the membrane center is largely determined by its moderate polarity, the transmembrane free energy barriers to encounter by this toxic molecule are very small. Moreover when H2S diffuses from the bulk solution to the membrane center, the above two effects nearly cancel each other, so as to lead to a negligible free energy difference. This study not only explains why H2S can quickly pass through cell membranes but also provides a practical illustration on how to use the OST free energy sampling method to conveniently analyze complex molecular processes. © 2015 Wiley Periodicals, Inc.
Culture and getting to yes : The linguistic signature of creative agreements in the United States and Egypt
Authors: Gelfand Michele Joy , Severance Laura , Lee Tiane , Bruss C. Bayan , Lun Janetta , Abdel‐Latif Abdel‐Hamid , Al‐Moghazy Asmaa Ahmed , Moustafa Ahmed Sally
Published: June 2015

We complement the dominant rational model of negotiation found in the West with a new honor model of negotiation found in many Arabic‐speaking populations and illustrate the linguistic processes that facilitate creativity in negotiation agreements in the United States and Egypt. Community samples (N = 136) were recruited in the United States and Egypt and negotiated an integrative bargaining task, Discount Marketplace. Analyses of categories of the Linguistic Inquiry and Word Count (LIWC) and our own newly developed honor dictionary illustrate that the same language that predicts integrative agreements in the United States, namely, that which is rational and logical (cognitive mechanisms, LIWC), actually backfires and hinders agreements in Egypt. Creativity in Egypt, by contrast, reflects an honor model of negotiating with language that promotes honor gain (i.e., moral integrity) and honor protection (i.e., image and strength). Theoretical and practical implications are discussed. Copyright © 2015 John Wiley & Sons, Ltd.
Bayesian meta‐analysis of Cronbach's coefficient alpha to evaluate informative hypotheses
Authors: Okada Kensuke
Published: June 2015

This paper proposes a new method to evaluate informative hypotheses for meta‐analysis of Cronbach's coefficient alpha using a Bayesian approach. The coefficient alpha is one of the most widely used reliability indices. In meta‐analyses of reliability, researchers typically form specific informative hypotheses beforehand, such as ‘alpha of this test is greater than 0.8’ or ‘alpha of one form of a test is greater than the others.’ The proposed method enables direct evaluation of these informative hypotheses. To this end, a Bayes factor is calculated to evaluate the informative hypothesis against its complement. It allows researchers to summarize the evidence provided by previous studies in favor of their informative hypothesis. The proposed approach can be seen as a natural extension of the Bayesian meta‐analysis of coefficient alpha recently proposed in this journal (Brannick and Zhang,). The proposed method is illustrated through two meta‐analyses of real data that evaluate different kinds of informative hypotheses on superpopulation: one is that alpha of a particular test is above the criterion value, and the other is that alphas among different test versions have ordered relationships. Informative hypotheses are supported from the data in both cases, suggesting that the proposed approach is promising for application. Copyright © 2015 John Wiley & Sons, Ltd.