bluuebunny/crossref_metadata_2025 huggingface dataset:
Rational design of TNFα binding proteins based on the de novo designed protein DS119
Authors: Zhu Cheng , Zhang Changsheng , Zhang Tao , Zhang Xiaoling , Shen Qi , Tang Bo , Liang Huanhuan , Lai Luhua
Published: August 2016

De novo protein design offers templates for engineering tailor‐made protein functions and orthogonal protein interaction networks for synthetic biology research. Various computational methods have been developed to introduce functional sites in known protein structures. De novo designed protein scaffolds provide further opportunities for functional protein design. Here we demonstrate the rational design of novel tumor necrosis factor alpha (TNFα) binding proteins using a home‐made grafting program AutoMatch. We grafted three key residues from a virus 2L protein to a de novo designed small protein, DS119, with consideration of backbone flexibility. The designed proteins bind to TNFα with micromolar affinities. We further optimized the interface residues with RosettaDesign and significantly improved the binding capacity of one protein Tbab1‐4. These designed proteins inhibit the activity of TNFα in cellular luciferase assays. Our work illustrates the potential application of the de novo designed protein DS119 in protein engineering, biomedical research, and protein sequence‐structure‐function studies.
Effects of Y incorporation in TaON gate dielectric on electrical performance of GaAs metal–oxide–semiconductor capacitor
Authors: Liu Li Ning , Choi Hoi Wai , Xu Jing Ping , Lai Pui To
Published: August 2016

In this study, GaAs metal–oxide–semiconductor (MOS) capacitors using Y‐incorporated TaON as gate dielectric have been investigated. Experimental results show that the sample with a Y/(Y + Ta) atomic ratio of 27.6% exhibits the best device characteristics: high k value (22.9), low interfacestate density (9.0 × 1011 cm–2 eV–1), small flatband voltage (1.05 V), small frequency dispersion and low gate leakage current (1.3 × 10–5A/cm2 at Vfb + 1 V). These merits should be attributed to the complementary properties of Y2O3 and Ta2O5:Y can effectively passivate the large amount of oxygen vacancies in Ta2O5, while the positively‐charged oxygen vacancies in Ta2O5 are capable of neutralizing the effects of the negative oxide charges in Y2O3. This work demonstrates that an appropriate doping of Y content in TaON gate dielectric can effectively improve the electrical performance for GaAs MOS devices.

Capacitance–voltage characteristic of the GaAs MOS capacitor with TaYON gate dielectric (Y content = 27.6%) proposed in this work with the cross sectional structure and dielectric surface morphology as insets.

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Capacitance–voltage characteristic of the GaAs MOS capacitor with TaYON gate dielectric (Y content = 27.6%) proposed in this work with the cross sectional structure and dielectric surface morphology as insets.
Predictive skill of climate indices compared to mean quantities in seasonal forecasts
Authors: Bhend Jonas , Mahlstein Irina , Liniger Mark A.
Published: August 2016

Seasonal forecasting models are increasingly being used to forecast application‐relevant aspects of upcoming climatic conditions, often summarised by climate indices. Little is known, however, on how the predictive skill of such forecasts of climate indices relates to the predictive skill in forecasting seasonal mean conditions. Here we analyse forecasts of two generalised indices derived from daily minimum and maximum temperature: counts of events such as the number of frost days and accumulated threshold exceedances such as degree days. We find that the predictive skill of forecasts of these two types of indices is generally lower than the skill of seasonal mean daily minimum and maximum temperature. By use of a toy model we demonstrate that this reduction in skill is more pronounced for skilful forecasts and climate indices defined relative to a threshold at the tail of the distribution. Based on the toy model results we conclude that there is no indication of additional predictability in forecasts of these indices in excess of what is expected due to the predictability of the seasonal mean. To further support this hypothesis, we show that the skill in predicting climate indices can be statistically modelled successfully using the toy model and the skill in the seasonal mean.
Counter anion in Li+‐encapsulated C60 can further enhance the rate of Diels–Alder reaction: A DFT study
Authors: Zhang Dawei , Li Haisheng , Wang Huixian , Li Liben
Published: August 2016

Density functional theory calculations were carried out to investigate the Diels–Alder cycloaddition between cyclopentadiene and C60 after the encapsulation of Li+ ion with transition states identified and confirmed by intrinsic reaction coordinate calculations. Our results showed that the Li+‐encapsulation results in a lower energy barrier and the presence of counter anion
can further reduce the energy barrier, making the trend in agreement with the experimental results. In addition, the influencing factors on the reactivity of Li+‐encapsulated fullerenes such as counter anion and the position of Li+ in C60 were discussed. This study aims to provide a better understanding of Diels–Alder reaction with Endohedral Metallofullerenes to allow more efficient functionalization of fullerenes.
DNA Nanostructures Carrying Stoichiometrically Definable Antibodies
Authors: Setyawati Magdiel Inggrid , Kutty Rajaletchumy Veloo , Leong David Tai
Published: August 2016

Targeted drug delivery is one of the key challenges in cancer nanomedicine. Stoichiometric and spatial control over the antibodies placement on the nanomedicine vehicle holds a pivotal role to overcome this key challenge. Here, a DNA tetrahedral is designed with available conjugation sites on its vertices, allowing to bind one, two, or three cetuximab antibodies per DNA nanostructure. This stoichiometrically definable cetuximab conjugated DNA nanostructure shows enhanced targeting on the breast cancer cells, which results with higher overall killing efficacy of the cancer cells.
Towards a Design Pattern for Adaptive Systems Inspired by the Neocortex
Authors: Phillips Brian J. , Blackburn Mark
Published: August 2016

This paper discusses a general design pattern that can provide systems engineering guidance for building adaptive systems. The Neocortex Adaptive System Pattern (NASP) architecture is an adaptive decision‐making architecture. It is derived from the physical architecture observed within the neocortex. It allows different adaptive system components with diverse methodologies and techniques to coexist and cooperate within a single system. A literature review of relevant neuroscience literature is provided. An architectural view, along with a taxonomy of architecture features, is explained in detail. Experiment results that compare an implemented NASP system, a non‐NASP adaptive system, and rule‐based systems within a combative simulation are presented. The NASP design pattern unifies the diverse set of algorithms and technologies found across the spectrum of adaptive systems. Evidence from this study indicates that multiple methods and time windows for adaptation can result in superior performance of the overall system. The implications of this result infer a clear preference for Bayesian‐based adaptive systems over neural network–based adaptive systems when the system faces time‐sensitive problems. This paper supports the claim of a design pattern by providing an example system that shares the same architectural features as NASP.
Empirical Validation of Structural Complexity Metric and Complexity Management for Engineering Systems
Authors: Sinha Kaushik , de Weck Olivier L.
Published: August 2016

Quantitative assessment of structural complexity is essential for characterization of engineered complex systems. In this paper, we describe a quantitative measure for structural complexity, conduct an empirical validation study of the structural complexity metric, and introduce a complexity management framework for engineering system development. We perform empirical validation of the proposed complexity metric using simple experiments using ball and stick models and show that the development effort increases superlinearly with increasing structural complexity. The standard deviation of the build time for ball and stick models is observed to vary superlinearly with structural complexity. We also describe a generic statistical procedure for building such cost estimation relationships with structural complexity as the independent variable. We distinguish the notion of perception of complexity as an observer‐dependent property and contrast that with complexity, which is a property of the system architecture. Finally, we introduce the notion of system value based on performance‐complexity trade space and introduce a complexity management framework for system development.
Changes in the dominance hierarchy of captive female Japanese macaques as a consequence of merging two previously established groups
Authors: Anderson Emily J. , Weladji Robert B. , Paré Patrick
Published: August 2016

Dominance hierarchies play an important role in reducing competition and aggression in social animals. In zoos, changes in group composition are often required due to management protocols, but these changes may have long lasting effects on dominance hierarchies, and, consequently, the wellbeing of the animals. We studied the changes in the female dominance hierarchy that occurred both during and after the formation of a group of 10 adult Japanese macaques at the Zoo de Granby by combining members from two previously established groups. There was no significant correlation between individual ranks in the old groups (groups A and B) and their ranks in the new group (group AB), indicating a significant change in the hierarchy. Alliances between kin appeared to be important in determining rank; when the sister of the dominant female was removed from group AB, the hierarchy changed significantly a second time. The average standardized rank of individuals added later in the formation process of group AB was not different from those added earlier. Ranks in the group AB did correlate with age of individual at the beginning of the field season, but not at the end, after the shift in hierarchy occurred. Zoo management must be aware of the consequences small changes in a social group can have when removing and transferring individuals in both primates and in other social species. Zoo Biol. 35:505–512, 2016. © 2016 Wiley Periodicals, Inc.
Stress-induced galectin-1 influences immune tolerance in the spleen and thymus by modulating CD45 immunoreactive lymphocytes
Authors: Sasaguri Kenichi , Yamada Kentaro , Narimatsu Yuri , Oonuki Masami , Oishi Azusa , Koda Koyo , Kubo Kin-ya , Yamamoto Toshiharu , Kadoya Toshihiko
Published: August 2016

Galectin-1 (Gal-1) is differentially expressed in normal and pathological tissues and regulates immune cell homeostasis. Restraint stress increases serum Gal-1 in rats. However, the function of stress-induced Gal-1 in serum is unknown. We determined if stress-induced Gal-1 in serum accumulates in immunocompetent organs as protection from physiological and/or psychological stress. Western blotting showed that the intensity of Gal-1 bands in stressed groups was significantly higher than that in controls. RT–PCR analysis indicated that the Gal-1 mRNA level did not increase after restraint stress. The numbers of Gal-1 immunoreactive cells in the splenic periarterial lymphatic sheath (PLS) and the thymus medulla of the stressed group were increased compared with those in controls. Furthermore, stress-induced Gal-1 immunoreactive cells corresponded to CD45 immunoreactive lymphocytes (CD45+) in the PLS of the spleen and the medulla of the thymus. Thus, stress-induced Gal-1 immediately accumulates in the spleen and thymus, and may modulate the immune response through apoptosis by binding to CD45+ lymphocytes in immune organs following physiological and/or psychological stress.
Wirkungen von Kunsttherapie bei Essstörungen in der Adoleszenz
Authors: Lindinger Christine , Karwautz Andreas
Published: August 2016

Zusammenfassung. Die vorliegende Studie wurde an der Kinder- und Jugendpsychiatrie im Allgemeinen Krankenhaus Wien durchgeführt. Sie belegt die Wirkungen der Kunsttherapie bei fünf Patientinnen mit Essstörungen in der Adoleszenz. Zwei Mal pro Woche erhielten sie Kunsttherapie im Einzelsetting. Kunsttherapie erweitert mit den kreativen Medien das therapeutische Feld. Die haptische Wahrnehmung der künstlerischen Materialien ermöglicht den Patientinnen, den Körper wieder intensiver zu spüren. Dies steigert die Selbstwahrnehmung. Die Wiederholung im Prozess stärkt das Selbstvertrauen. Die Bereitschaft, über das soeben Erlebte zu sprechen, fällt nach einer künstlerischen Gestaltung leichter. Der innerpsychische Druck, zwanghaft zu hungern, zu essen oder zu erbrechen, verringert sich. Beim Gestalten stärkt die kreative Ich-Leistung das schwache Ich. Die Wirkungen der Kunsttherapie sind Ressourcenaktivierung, Problemaktualisierung und aktive Hilfe zur Problembewältigung, sowie Stärkung des Selbstvertrauens. Bei allen Studienteilnehmerinnen wurden psychische Veränderungen mit qualitativen Methoden belegt. Die kreativen Gestaltungen und der Verlauf im kunsttherapeutischen Prozess dienen repräsentativ als Nachweis.
Multimodalität
Authors: Hampe Ruth
Published: August 2016

Zusammenfassung. Im Hinblick auf die neuronale Vernetzung von Sinneserlebnissen wird auf die Bedeutung von Multimodalität in künstlerisch-therapeutischen Prozessen Bezug genommen. In der exemplarischen Darlegung ausgehend von der Antike im Verstehen der Künste bis hin zur Moderne werden Gestaltungen zum Setting und zur Einbeziehung traditioneller und moderner digitaler Medien in der Arbeit mit Klienten vorgestellt. Es geht um die Aktivierung innerer Bilder im ästhetischen Prozessverlauf.
Hirn und Hand
Authors: Heimes Silke
Published: August 2016

Zusammenfassung. Macht es einen Unterschied, ob man mit der Hand oder auf der Tastatur schreibt? Eine Frage, die sich Leiter und Teilnehmer von Schreibwerkstätten immer wieder stellen und deren Antwort einfach ist: Ja, es macht einen Unterschied. Schwerer wird es, wenn es um die Frage einer Empfehlung geht. Bevor ich diesen Beitrag verfasste, war meine Idee, dass man sein eigenes Schreiben möglichst flexibel und abwechslungsreich gestalten und dabei auf seine Stimmungen und Impulse achten solle. Nach der Recherche und den Studienergebnissen würde ich im Rahmen des kreativen und therapeutischen Schreibens tendenziell das Schreiben mit der Hand empfehlen, weil es zu einer komplexeren motorischen und kognitiven Beanspruchung führt, die sich in einer gesteigerten Gedächtnisfähigkeit, einem angeregten Denken und einer erhöhten Textproduktion äußert, was sich fruchtbar auf das kreative und therapeutische Schreiben auswirken kann. Letztlich gilt aber: Wer sich beider Systeme bedienen kann, ist wohl am besten bedient.
Studie zur Anwendung und Evaluation eines fototherapeutischen Behandlungsmodells für Patienten mit unipolaren Depressionen in der klinischen Versorgung
Authors: Seifert Kathrin
Published: August 2016

Zusammenfassung. Auf der Basis eines für klinische Zwecke entwickelten Fototherapiemodells mit künstlerisch-kunsttherapeutischer Ausrichtung, wurde innerhalb eines multimodalen Behandlungsprogramms mit Schwerpunkt in medikamentöser Therapie und kognitiver Verhaltenstherapie ( Hautzinger, 1984 ) eine randomisierte Studie mit depressiven Patienten durchgeführt. Bei den an der Untersuchung beteiligten Probanden konnte nach Abschluss der Untersuchung eine klinisch relevante Abschwächung der Depressionssymptomatik festgestellt werden u. a. ermittelt mit dem HAMD-Test durch den behandelten Facharzt. Im Zusammenhang damit wurden zahlreiche Hypothesen verifiziert, die sich auf therapeutische Effekte durch die Verarbeitung von visuellen Endrücken in der Rezeption und Produktion von Fotografie bezogen. Während der fototherapeutischen Tätigkeit wurden z. B. Parameter wie Motivselektion, Gestaltungsniveau und Umgestaltungstätigkeiten in ihren Veränderungen fokussiert. Die Ergebnisse zeigten bei der Mehrzahl der Patienten eine Zunahme dieser Aspekte mit Stichprobenrelevanz.
Mit Kindern über Musik sprechen
Authors: Steinbach Anne
Published: August 2016

Zusammenfassung. Im Text werden forschende Herangehensweisen zum Sprechen über Musik mit Vorschulkindern vorgestellt und erörtert. In Anbindung an die aktuelle Kindheitsforschung wird dabei davon ausgegangen, Forschung mit Kindern, nicht über Kinder, zu betreiben und Kinder als Experten ihrer selbst zu befragen. Im Mittelpunkt steht die Erforschung von kindlichen Perspektiven im qualitativen Interview. Der Text zeigt methodische Herangehensweisen auf, wie Kindern im Interview adäquat begegnet und eine förderliche Gesprächsatmosphäre gestaltet werden kann. Anhand des Forschungsprojekts „Bedeutungszuweisungen in der Musikalischen Früherziehung – Integration der kindlichen Perspektive in musikalische Bildungsprozesse“ werden Strategien aufgezeigt, welche die Kinder beim Sprechen über Musik in den qualitativen Interviews genutzt haben. Dies sind musikbezogene Zeigehandlungen, die Kombination von Sprechen, von Singen und das Musizieren anstelle des sprachlichen Erklärens. Das hier dargestellte Forschungsbeispiel zeigt, dass Musik zugleich Gesprächsthema, Erzählanreiz, Gegenstand von Zeigehandlungen und – im Übergang vom Sprechen ins Singen – ein sprachliches Stilmittel sein kann. Sprechen über Musik findet zugleich oft als „Sprechen in Musik“ statt.
Der Einfluss von musikalischem Training auf die Entwicklung der phonologischen Bewusstheit im Vorschulalter
Authors: Degé Franziska , Schwarzer Gudrun
Published: August 2016

Zusammenfassung. Studien belegen, dass ein Musiktraining die phonologische Bewusstheit im Vorschulalter fördern kann. Ziel dieses Beitrages ist es, mögliche Erklärungen für diesen Einfluss zu beschreiben, den Nutzen eines solchen Trainings zu diskutieren und wichtige Bestandteile eines erfolgreichen Trainings zusammenzutragen. Dabei zeigt sich, dass existierende Erklärungsansätze den Einfluss eines Musiktrainings auf die phonologische Bewusstheit teilweise erklären könnten. Außerdem belegen Studien, dass ein Musiktraining ähnlich hohe Effektstärken erreicht wie ein spezifisches Training der phonologischen Bewusstheit. Darüber hinaus konnten auch Kinder mit Migrationshintergrund von musikalischer Förderung profitieren. Diese letzten beiden Punkte zeigen, dass ein Musiktraining eine nützliche Ergänzung zu bereits existierenden Trainingsprogrammen zur phonologischen Bewusstheit sein kann. Des Weiteren sollten in einem Musiktraining, das darauf abzielt die phonologische Bewusstheit zu trainieren, sowohl Aufgaben zur Musikwahrnehmung als auch Aufgaben zur Musikproduktion enthalten sein.
Back Off, Forge Ahead, or Play the Long Game: The Ethics of Working With Adolescents Who “Aren’t Ready”
Authors: Chorney Jill MacLaren , Warren Marika , McLaughlin Elizabeth , Gillespie Joanne , Lee-Baggley Dayna , Vallis T. Michael
Published: August 2016

Pediatric psychologists often receive referrals to work with adolescent patients who are not necessarily interested in changing their behavior (e.g., adhering to medication). In these situations, psychologists make decisions about their clinical course of action. Although often not made explicit, these decisions involve important ethical implications. This article presents an example of an ethical decision-making framework and highlights the relevant factors when working with youth who are not interested in changing the behavior for which they have been referred. This article also considers the implications of various courses of action including residual distress for relevant stakeholders. We provide recommendations for making decision-making processes explicit and identify factors that may affect decision-making.
Crystal growth and structural remarks on malonate-based lanthanide coordination polymers
Authors: Delgado Fernando S. , Lorenzo-Luís Pablo , Pasán Jorge , Cañadillas-Delgado Laura , Fabelo Oscar , Hernández-Molina María , Lozano-Gorrín Antonio D. , Lloret Francesc , Julve Miguel , Ruiz-Pérez Catalina
Published: August 2016

The synthesis, structural and thermal studies of several malonate-containing lanthanide(iii) complexes plus a structural overview of twenty-three known homometallic Ln(iii)-malonate systems are provided herein.
Selective catalytic reduction of nitric oxide with ammonia over high-activity Fe/SSZ-13 and Fe/one-pot-synthesized Cu-SSZ-13 catalysts
Authors: Yin Chengyang , Cheng Peifu , Li Xiang , Yang Ralph T.
Published: August 2016

Fe-impregnated one-pot-synthesized Cu-SSZ-13 catalysts showed excellent catalytic activities for the selective catalytic reduction (SCR) of NO with ammonia.
Novel cis-[(NHC)1(NHC)2(L)Cl]platinum(ii) complexes – synthesis, structures, and anticancer activities
Authors: Rehm Tobias , Rothemund Matthias , Muenzner Julienne K. , Noor Awal , Kempe Rhett , Schobert Rainer
Published: August 2016

Platinum(ii) complexes bearing two different,cis-oriented, N-heterocyclic carbene ligands are readily accessible for catalysis or as selective, pleiotropic anticancer agents.
Structure determination of Ba5AlF13by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations
Authors: Martineau Charlotte , Allix Mathieu , Suchomel Matthew R. , Porcher Florence , Vivet François , Legein Christophe , Body Monique , Massiot Dominique , Taulelle Francis , Fayon Franck
Published: August 2016

The structure and dynamics of Ba5AlF13are resolved by combining complementary information from powder diffraction,27Al and19F ultra-fast MAS NMR and DFT calculations.
Simultaneous utilization of a bifunctional ruthenium complex as an efficient catalyst for RAFT controlled photopolymerization and a sensing probe for the facile fabrication of an ECL platform
Authors: Chen Tao , Xu Yuanhong , Peng Zhi , Li Aihua , Liu Jingquan
Published: August 2016

The ruthenium complex played simultaneous bifunctional roles as an efficient catalyst for RAFT-controlled photopolymerization and a sensing probe for the facile fabrication of an ECL platform.
Polynaphthoxazine-based 1D carbon nano-materials: electrospun fabrication, characterization and electrochemical properties
Authors: Lin Weihong , Xu Kai , Peng Jun , Xing Yuxiu , Gao Shuxi , Ren Yuanyuan , Chen Mingcai
Published: August 2016

Polynaphthoxazine-based 1D carbon nano-materials were fabricated by a single-nozzle electrospinning process in a mixed polymer solution followed by curing and carbonization.
New strategies and applications using electrophilic cyanide-transfer reagents under transition metal-free conditions
Authors: Schörgenhumer Johannes , Waser Mario
Published: August 2016

The use of electrophilic cyanide-transfer reagents has become a versatile strategy to access important structural motives in a complementary way compared to other methods.
Characterization and application of bioactive compounds in oil palm mesocarp fiber superheated steam condensate as an antifungal agent
Authors: Sharip Nur Sharmila , Ariffin Hidayah , Hassan Mohd Ali , Nishida Haruo , Shirai Yoshihito
Published: August 2016

Lignocellulosic degradation products from superheated steam (SHS) pretreatment of oil palm mesocarp fiber (OPMF) at 190 °C to 240 °C for 1 hour were recovered as a condensate.
Effect of char structures caused by varying the amount of FeCl3 on the pore development during activation
Authors: Liu Dongdong , Gao Jihui , Wu Shaohua , Qin Yukun
Published: August 2016

Effect of initial micro-/macro-structure of char caused by adding various amount of FeCl3 on the pore development during activation.
Oxygen vacancies dependent Au nanoparticle deposition and CO oxidation
Authors: Wang Xiuxiu , Chen Beibei , Chen Guozhu , Sun Xuan
Published: August 2016

Au deposition on CeO2 support is oxygen vacancies dependent. Optimized VOs result in small gold particle size and positively charged Auδ+ to promote CO oxidation; excess VOs lead to agglomerated Au NPs and the reduction of Au3+ reactive species, with catalysis deactivation.
An environmentally sensitive three-component hybrid microgel
Authors: Mackiewicz Marcin , Karbarz Marcin , Romanski Jan , Stojek Zbigniew
Published: August 2016

A new composite material based on a multiple-stimuli-responsive nanogel containing AuNPs and polyaniline nanofibers was synthesized and was electroactive, possessed electrocatalytic activity and formed monolayers strongly bound to the surface of gold electrodes.
Laser-induced fabrication of highly branched Au@TiO2 nano-dendrites with excellent near-infrared absorption properties
Authors: Wang Ziyu , Zhang Hua , Xu Linlin , Wang Ziwei , Wang Dameng , Liu Xiangdong , Chen Ming
Published: August 2016

The highly branched Au@TiO2 nano-dendrites with excellent near-infrared absorption properties have been conveniently fabricated via a novel and effective laser-induced strategy.
Solvatochromic fluorescent carbon dots as optic noses for sensing volatile organic compounds
Authors: Zheng Min , Li Yang , Zhang Yujian , Xie Zhigang
Published: August 2016

Amphiphilic carbon dots (CDs) with strong solvatochromism were synthesized via solvothermal method.
Preparation of silica nanoparticle based polymer composites via mussel inspired chemistry and their enhanced adsorption capability towards methylene blue
Authors: Huang Qiang , Liu Leichun , Zeng Guangjian , Liu Meiying , Mao Liucheng , Huang Hongye , Deng Fengjie , Zhang Xiaoyong , Wei Yen
Published: August 2016

The highly efficient removal of environmental pollutants from aqueous solution using low cost adsorbents has recently attracted great research attention.
Effect of the Si/Al ratio on the performance of hierarchical ZSM-5 zeolites for methanol aromatization
Authors: Gao Yan , Zheng Binghui , Wu Guang , Ma Fangwei , Liu Chuntao
Published: August 2016

A series of hierarchical ZSM-5 zeolites with different Si/Al ratios were successfully prepared using a seed-deduced method and the addition of organosilicone reagents into the medial synthesis system.
Simulation of anodizing current–time curves and the morphology evolution of TiO2nanotubes obtained in phosphoric electrolytes
Authors: Chen Shiyi , Liao Maoying , Yang Peng , Yan Shuo , Jin Rong , Zhu Xufei
Published: August 2016

The simulation and separation of anodizing current density–time curves obtained in mixed electrolytes.
Photoresponses of InSnGaO and InGaZnO thin-film transistors
Authors: Shin Seung Won , Cho Jae Eun , Lee Hyun-Mo , Park Jin-Seong , Kang Seong Jun
Published: August 2016

ITGO TFT were fabricated to study the photoresponses of indium-based oxide semiconductors. We found that the increased amount and low electron binding energy of indium can improve the recovery time of ITGO TFTs.
Facile sonochemical synthesis of highly dispersed ultrafine Pd nanoparticle decorated carbon nano-onions with high metal loading and enhanced electrocatalytic activity
Authors: Shaikh Aasiya , Parida Smrutiranjan
Published: August 2016

Highly dispersed, ultrafine Pd nanoparticle decorated carbon nano-onions (CNO) were prepared by a facile, one-step sonochemical method.
New strategy for magnetic gas sensing
Authors: Ciprian R. , Torelli P. , Giglia A. , Gobaut B. , Ressel B. , Vinai G. , Stupar M. , Caretta A. , De Ninno G. , Pincelli T. , Casarin B. , Adhikary G. , Sberveglieri G. , Baratto C. , Malvestuto M.
Published: August 2016

New strategy for room temperature magnetic gas sensing based on magnetoelectrically-coupled hybrids. The sensor is sensitive, fast and cost-effective. The sensing is allowed thanks to the magneto-electric coupling at the interface.
Highly α-regioselective neodymium-mediated allylation of diaryl ketones
Authors: Zhang Fang , Wang Ru , Wu San , Wang Peipei , Zhang Songlin
Published: August 2016

The first utility of neodymium as a mediating-metal in the Barbier reaction of diaryl ketones with allyl halides is reported in this paper. This one-pot reaction was highly α-regioselective and was carried out under mild conditions.
An artful and simple synthetic strategy for fabricating low carbon residual porous g-C3N4 with enhanced visible-light photocatalytic properties
Authors: Han Xiaopeng , Wang Yuexin , Lv Jianan , Kong Lingru , Tian Li , Lu Xuemei , Wang Jiwei , Fan Xiaoxing
Published: August 2016

An artful and simple synthetic strategy for fabricating low carbon residual porous g-C3N4.
Colorimetric sensing of melamine using colloidal magnetically assembled molecularly imprinted photonic crystals
Authors: You Aimei , Cao Yuhua , Cao Guangqun
Published: August 2016

A colorimetric colloidal MIPC sensor was constructed by the magnetic assembly of MMIP colloids, it could directly transmit the stimuli from the adsorption of MEL into visually perceptible optical signals.
Novel composites of graphitic carbon nitride and NiO nanosheet arrays as effective photocathodes with enhanced photocurrent performances
Authors: Wang Zhonghao , Zou Guojun , Feng Chenchen , Ma Ying , Wang Xiaolai , Bi Yingpu
Published: August 2016

Novel composites composed of graphitic carbon nitride (GCN) and p-type semiconductor of NiO nanosheet arrays were fabricated for the first time and demonstrated to be efficient photocathodes for enhancing charge separation and hole transfer.
Sustainable development of coconut shell activated carbon (CSAC) & a magnetic coconut shell activated carbon (MCSAC) for phenol (2-nitrophenol) removal
Authors: Sarswat Ankur , Mohan Dinesh
Published: August 2016

Slow pyrolysis coconut shell (CSAC) and magnetic coconut shell (MCSAC) activated carbons were prepared, characterized and used for aqueous 2-nitrophenol (2-NP) removal.
Targeting protein function: the expanding toolkit for conditional disruption
Authors: Campbell Amy E. , Bennett Daimark
Published: August 2016

A major objective in biological research is to understand spatial and temporal requirements for any given gene, especially in dynamic processes acting over short periods, such as catalytically driven reactions, subcellular transport, cell division, cell rearrangement and cell migration. The interrogation of such processes requires the use of rapid and flexible methods of interfering with gene function. However, many of the most widely used interventional approaches, such as RNAi or CRISPR (clustered regularly interspaced short palindromic repeats)-Cas9 (CRISPR-associated 9), operate at the level of the gene or its transcripts, meaning that the effects of gene perturbation are exhibited over longer time frames than the process under investigation. There has been much activity over the last few years to address this fundamental problem. In the present review, we describe recent advances in disruption technologies acting at the level of the expressed protein, involving inducible methods of protein cleavage, (in)activation, protein sequestration or degradation. Drawing on examples from model organisms we illustrate the utility of fast-acting techniques and discuss how different components of the molecular toolkit can be employed to dissect previously intractable biochemical processes and cellular behaviours.
Self-consistent evolution of accreting low-mass stars and brown dwarfs
Authors: Baraffe I. , Elbakyan V. G. , Vorobyov E. I. , Chabrier G.
Published: August 2016

We present self-consistent calculations coupling numerical hydrodynamics simulations of collapsing pre-stellar cores and stellar evolution models of accreting objects. We analyse the main impact of consistent accretion history on the evolution and lithium depletion of young low-mass stars and brown dwarfs. These consistent models confirm the generation of a luminosity spread in Herzsprung-Russell diagrams at ages ~1−10 Myr. They also confirm that early accretion can produce objects with abnormal Li depletion, as found in a previous study that was based on arbitrary accretion rates. The results strengthen that objects with anomalously high level of Li depletion in young clusters should be extremely rare. We also find that early phases of burst accretion can produce coeval models of similar mass with a range of different Li surface abundances, and in particular with Li-excess compared to the predictions of non-accreting counterparts. This result is due to a subtle competition between the effect of burst accretion and its impact on the central stellar temperature, the growth of the stellar radiative core and the accretion of fresh Li from the accretion disk. Only consistent models could reveal such a subtle combination of effects. This new result could explain the recent, puzzling observations of Li-excess of fast rotators in the young cluster NGC 2264. Present self-consistent accreting models are available in electronic form.
Einflussfaktoren auf die Arbeitsbelastung in der stationären Behindertenhilfe
Authors: Habermann-Horstmeier L. , Limbeck K.
Published: August 2016

Bislang gab es nur wenige Hinweise darauf, dass sich die Beschäftigten im Bereich der Behindertenbetreuung – ähnlich wie in der Pflege – durch ihre Arbeit besonders stark belastet fühlen. Im Rahmen der BMBD-Studie wurden nun bundesweit 400 Betreuungskräfte aus der stationären Behindertenhilfe u. a. zu ihrer Arbeitssituation befragt. Für die vorliegende Untersuchung wurden erstmals verschiedene Faktoren betrachtet, die dabei mitwirken, dass Betreuungskräfte ihre Tätigkeit als belastend empfinden. Die entsprechenden Daten wurden mithilfe uni- und bivariater Verfahren analysiert, mögliche statistische Zusammenhänge wurden im Rahmen einer Regressionsanalyse überprüft. Es zeigte sich, dass sich mehr als die Hälfte (56,1%) der Betreuungskräfte in der stationären Behindertenhilfe in Deutschland durch ihre berufliche Situation belastet fühlen. In diesem Zusammenhang konnten zahlreiche Faktoren ermittelt werden, die dabei mitwirken, dass ein Betreuer seine Arbeit als belastend empfindet. Hierzu gehören neben der Trägerschaft der Einrichtung z. B. auch Alter, Geschlecht, Beschäftigungsdauer, Arbeitsumfang und Hierarchieebene der Betreuer. So beurteilten männliche Leitungskräfte ihren Job als deutlich weniger belastend als ihre weiblichen Kollegen, männliche Betreuer in nicht-leitender Funktion tendierten jedoch dazu, ihre Arbeit als belastender einzuschätzen als ihre Kolleginnen. Am stärksten belastet fühlten sich die 25- bis 34-jährigen sowie die 45- bis 65-jährigen nicht-leitenden Fachkräfte. In der Gruppe 25- bis 34-Jährigen waren es insbesondere die Frauen, die sich stark belastet fühlten. Besonders stark belastet fühlten sich auch Beschäftigte, die schon mehr als 20 Jahre in einer Einrichtung tätig waren. Wenn zum Schicht- bzw. Wochenenddienst noch Überstunden hinzukamen, wurde dies von allen Betreuungskräften - besonders jedoch von den jüngeren Frauen – als erhebliche Belastung wahrgenommen. Die detaillierte Betrachtung von Faktoren, die dabei mitwirken, dass Betreuungskräfte ihre Tätigkeit als belastend empfinden, konnte damit z. T. erhebliche Unterschiede im Grad der Arbeitsbelastung zwischen Frauen und Männern, Leitungskräften und nicht-leitenden Fachkräften sowie zwischen Jungen und Älteren aufzeigen. Dies sollte bei der Planung von Maßnahmen zur Senkung der Arbeitsbelastung von Betreuern in der stationären Behindertenhilfe berücksichtigt werden.
Hydrodynamic effects on phase separation morphologies in evaporating thin films of polymer solutions
Authors: Zoumpouli Garyfalia A. , Yiantsios Stergios G.
Published: August 2016

We examine effects of hydrodynamics on phase separation morphologies developed during drying of thin films containing a volatile solvent and two dissolved polymers. Cahn-Hilliard and Flory-Huggins theories are used to describe the free energy of the phase separating systems. The thin films, considered as Newtonian fluids, flow in response to Korteweg stresses arising due to concentration non-uniformities that develop during solvent evaporation. Numerical simulations are employed to investigate the effects of a Peclet number, defined in terms of system physical properties, as well as the effects of parameters characterizing the speed of evaporation and preferential wetting of the solutes at the gas interface. For systems exhibiting preferential wetting, diffusion alone is known to favor lamellar configurations for the separated phases in the dried film. However, a mechanism of hydrodynamic instability of a short length scale is revealed, which beyond a threshold Peclet number may deform and break the lamellae. The critical Peclet number tends to decrease as the evaporation rate increases and to increase with the tendency of the polymers to selectively wet the gas interface. As the Peclet number increases, the instability moves closer to the gas interface and induces the formation of a lateral segregation template that guides the subsequent evolution of the phase separation process. On the other hand, for systems with no preferential wetting or any other property asymmetries between the two polymers, diffusion alone favors the formation of laterally separated configurations. In this case, concentration perturbation modes that lead to enhanced Korteweg stresses may be favored for sufficiently large Peclet numbers. For such modes, a second mechanism is revealed, which is similar to the solutocapillary Marangoni instability observed in evaporating solutions when interfacial tension increases with the concentration of the non-volatile component. This mechanism may lead to multiple length scales in the laterally phase separated configurations.
Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study
Authors: Franco Luís F. M. , Castier Marcelo , Economou Ioannis G.
Published: August 2016

Applying classical molecular dynamics simulations, we calculate the parallel self-diffusion coefficients of different fluids (methane, nitrogen, and carbon dioxide) confined between two {101̄4} calcite crystal planes. We have observed that the molecules close to the calcite surface diffuse differently in distinct directions. This anisotropic behavior of the self-diffusion coefficient is investigated for different temperatures and pore sizes. The ion arrangement in the calcite crystal and the strong interactions between the fluid particles and the calcite surface may explain the anisotropy in this transport property.
Development of a tilt-positioning mechanism driven by flextensional piezoelectric actuators
Authors: Jing Zijian , Xu Minglong , Wu Tonghui , Tian Zheng
Published: August 2016

Tilt-positioning mechanisms are required in optical systems for diverse applications. Compared to electromagnetic tilt-positioning mechanisms, piezoelectric tilters are superior with regard to high positioning resolution, cost-effectiveness, and no electromagnetic interference issues. But their applications are limited by small motion ranges. To overcome this problem, a novel piezoelectric tilt-positioning mechanism is proposed and developed in this paper, aiming to achieve a large output range in compact size. Serving this purpose, flextensional piezoelectric actuators (FPAs) are employed in this mechanism and their optimal structure is pursued. The existing approach to model and analyze the structure of FPAs is not perfect, making it challenging to exactly characterize and optimize actuator performance for its applications. To address this problem, a hybrid-body model of the FPAs is developed and based on this model, a governing equation is established to exactly and comprehensively characterize their kinematic performance. This equation allows the application requirement to be readily related to the actuator design, enabling the optimization of tilter design and the actuators. Using the optimized parameters, an experimental prototype is fabricated. This specimen achieved more than 15 mrad of angular travel at a small size of 35 × 42 × 42 mm, and the error between the analytical model and the experiment was less than 5%. These results support the accuracy of the hybrid-body model and indicate that the proposed tilter is very promising for practical applications.
Learning the mechanisms of chemical disequilibria
Authors: Nicholson Schuyler B. , Alaghemandi Mohammad , Green Jason R.
Published: August 2016

When at equilibrium, large-scale systems obey thermodynamics because they have microscopic configurations that are typical. “Typical” states are a fraction of those possible with the majority of the probability. A more precise definition of typical states underlies the transmission, coding, and compression of information. However, this definition does not apply to natural systems that are transiently away from equilibrium. Here, we introduce a variational measure of typicality and apply it to atomistic simulations of a model for hydrogen oxidation. While a gaseous mixture of hydrogen and oxygen combusts, reactant molecules transform through a variety of ephemeral species en route to the product, water. Out of the exponentially growing number of possible sequences of chemical species, we find that greater than 95% of the probability concentrates in less than 1% of the possible sequences. Overall, these results extend the notion of typicality across the nonequilibrium regime and suggest that typical sequences are a route to learning mechanisms from experimental measurements. They also open up the possibility of constructing ensembles for computing the macroscopic observables of systems out of equilibrium.
Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold
Authors: Krajčí Marian , Kameoka Satoshi , Tsai An-Pang
Published: August 2016

We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al2Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped {211} surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir–Hinshelwood mechanism with the activation energy of 37 kJ/mol or via the CO–OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy.
Unravelling merging behaviors and electrostatic properties of CVD-grown monolayer MoS2 domains
Authors: Hao Song , Yang Bingchu , Gao Yongli
Published: August 2016

The presence of grain boundaries is inevitable for chemical vapor deposition (CVD)-grown MoS2 domains owing to various merging behaviors, which greatly limits its potential applications in novel electronic and optoelectronic devices. It is therefore of great significance to unravel the merging behaviors of the synthesized polygon shape MoS2 domains. Here we provide systematic investigations of merging behaviors and electrostatic properties of CVD-grown polycrystalline MoS2 crystals by multiple means. Morphological results exhibit various polygon shape features, ascribed to polycrystalline crystals merged with triangle shape MoS2 single crystals. The thickness of triangle and polygon shape MoS2 crystals is identical manifested by Raman intensity and peak position mappings. Three merging behaviors are proposed to illustrate the formation mechanisms of observed various polygon shaped MoS2 crystals. The combined photoemission electron microscopy and kelvin probe force microscopy results reveal that the surface potential of perfect merged crystals is identical, which has an important implication for fabricating MoS2-based devices.
The signed permutation group on Feynman graphs
Authors: Purkart Julian
Published: August 2016

The Feynman rules assign to every graph an integral which can be written as a function of a scaling parameter L. Assuming L for the process under consideration is very small, so that contributions to the renormalization group are small, we can expand the integral and only consider the lowest orders in the scaling. The aim of this article is to determine specific combinations of graphs in a scalar quantum field theory that lead to a remarkable simplification of the first non-trivial term in the perturbation series. It will be seen that the result is independent of the renormalization scheme and the scattering angles. To achieve that goal we will utilize the parametric representation of scalar Feynman integrals as well as the Hopf algebraic structure of the Feynman graphs under consideration. Moreover, we will present a formula which reduces the effort of determining the first-order term in the perturbation series for the specific combination of graphs to a minimum.
Emergence of dynamic cooperativity in the stochastic kinetics of fluctuating enzymes
Authors: Kumar Ashutosh , Chatterjee Sambarta , Nandi Mintu , Dua Arti
Published: August 2016

Dynamic co-operativity in monomeric enzymes is characterized in terms of a non-Michaelis-Menten kinetic behaviour. The latter is believed to be associated with mechanisms that include multiple reaction pathways due to enzymatic conformational fluctuations. Recent advances in single-molecule fluorescence spectroscopy have provided new fundamental insights on the possible mechanisms underlying reactions catalyzed by fluctuating enzymes. Here, we present a bottom-up approach to understand enzyme turnover kinetics at physiologically relevant mesoscopic concentrations informed by mechanisms extracted from single-molecule stochastic trajectories. The stochastic approach, presented here, shows the emergence of dynamic co-operativity in terms of a slowing down of the Michaelis-Menten (MM) kinetics resulting in negative co-operativity. For fewer enzymes, dynamic co-operativity emerges due to the combined effects of enzymatic conformational fluctuations and molecular discreteness. The increase in the number of enzymes, however, suppresses the effect of enzymatic conformational fluctuations such that dynamic co-operativity emerges solely due to the discrete changes in the number of reacting species. These results confirm that the turnover kinetics of fluctuating enzyme based on the parallel-pathway MM mechanism switches over to the single-pathway MM mechanism with the increase in the number of enzymes. For large enzyme numbers, convergence to the exact MM equation occurs in the limit of very high substrate concentration as the stochastic kinetics approaches the deterministic behaviour.
Coarse-grained depletion potentials for anisotropic colloids: Application to lock-and-key systems
Authors: Law Clement , Ashton Douglas J. , Wilding Nigel B. , Jack Robert L.
Published: August 2016

When colloids are mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is challenging in general. We present a method for inference of approximate (coarse-grained) effective interaction potentials between such anisotropic particles. Using the example of indented (lock-and-key) colloids, we show how numerical solutions can be used to integrate out the (hard sphere) depletant, leading to a depletion potential that accurately characterises the effective interactions. The accuracy of the method is based on matching of contributions to the second virial coefficient of the colloids. The simplest version of our method yields a piecewise-constant effective potential; we also show how this scheme can be generalised to other functional forms, where appropriate.