bluuebunny/crossref_metadata_2025 huggingface dataset:
Enacting collective support for the European integration: Participation in pro‐integration action and preference for specific transnational acculturation strategies
Authors: Bliuc Ana‐Maria , McGarty Craig , Badea Constantina , Boza Mihaela
Published: September 2017

We propose that collective support for European integration is mani‐fested in 2 distinct forms: first, as engagement in socio‐political action by citizens who seek to change their nation and its status in Europe. Second, it is manifested as a transnational acculturation process that impacts on both nations and their citizens. These processes potentially engage social identities at 3 levels: national, European and as supporters of the European integration. Here, we examine these different levels of identification as part of a model predicting collective support for the European integration. To capture the dimension of transnationality, we collected data from 2 Romanian samples, 1 of participants living in their country of origin (N = 203), and 1 of participants living as migrants outside Romania (N = 196). We found that identification as a pro‐integration supporter flows from European and Romanian national identifications and is an excellent predictor of collective support for European integration in both its forms. We conclude by discussing how our findings can be applied to the design of intervention strategies and policies to promote support for the European Union and the integration process in the current socio‐political climate (where the unity and the very existence of European Union are under threat).
Insight into the Synergism between Copper Species and Surface Defects Influenced by Copper Content over Copper/Ceria Catalysts for the Hydrogenation of Carbonate
Authors: Li Huabo , Cui Yuanyuan , Liu Qianqian , Dai Wei‐Lin
Published: September 2017

Various Cu/CeO2 nanorod catalysts with different copper contents were synthesized through a facile coprecipitation method for the hydrogenation of diethyl carbonate to methanol in a fixed‐bed reactor. The methanol yield increased upon increasing the copper loading, but large excess amounts of copper led to deactivation of the catalyst at a high liquid hourly space velocity because of aggregation of the active metal. The 20Cu/CeO2 and 30Cu/CeO2 catalysts displayed superior catalytic performance with methanol space‐time yields of 8.4 and 8.1 mmol gcat−1 h−1, respectively. The remarkably enhanced catalytic performance was mainly ascribed to a high Cu0 surface area, appropriate ratio of Cu+/Cu0, and more surface oxygen vacancies associated with Ce3+, which stemmed from a strong interaction between Cu and the CeO2 support.
Boosting the Specific Surface Area of Hierarchical Porous Carbon Aerogel through the Multiple Roles of the Catalyst for High‐Performance Supercapacitors
Authors: Li Feng , Xie Lijing , Sun Guohua , Su Fangyuan , Kong Qingqiang , Li Qian , Chao Yuguang , Guo Xiangyun , Chen Chengmeng
Published: September 2017

Rational design of carbon aerogel with high specific surface area and controllable porosity is in great need for advanced energy storage systems. Herein, a hierarchical porous carbon aerogel has been successfully prepared through the polymerization of resorcinol and formaldehyde in the presence of K2CO3 and a subsequent one‐step carbonization process. In this design, three functionalities of K2CO3 are involved, namely, as a catalyst effectively promoting the cross‐linking of resorcinol and formaldehyde, as a shape‐directing agent regulating the resulting carbon network, and as an in situ activator constructing the interconnected hierarchical porous skeleton within the carbonization process. Impressively, an ultrahigh specific surface area of 4568.9 m2 g−1 and a miraculous pore volume of 4.92 cm3 g−1 is achieved for the carbon aerogel with a mass ratio of K2CO3/resorcinol up to 3. Benefiting from its structural merits, the assembled coin‐type supercapacitor with an as‐obtained carbon aerogel electrode in 1‐ethyl‐3‐methylimidazolium tetrafluoroborate (EMIMBF4) electrolyte delivers an excellent energy density of 78.1 Wh kg−1 at a power density of 2.7 kW kg−1, as well as a favorable rate capability of 88 % after 8000 cycles. Such a design strategy opens up a new opportunity for further development of hierarchically porous carbon aerogels applied in the fields of adsorption, catalysis, and energy storage devices.
To correlate and predict the potential and new functions of traditional Chinese medicine formulas based on similarity indices
Authors: Xu Lu , Gao Peng‐Fei , Qin Guo‐Chan , An Ying‐He , Tang Bang‐Cheng , Wang Huan , She Yuan‐Bin
Published: September 2017

A typical traditional Chinese medicine (TCM) formula (or a prescription) is composed of 1 or several single herbs. The number of possible TCM formulas is nearly as large as that of chemical structures, so the development of quantitative formula‐activity relationship models is as appealing as to build a quantitative structure‐activity relationship model. In this work, a formula descriptor system based on the TCM holistic medical model is generated to correlate and predict formula functions by using similarity indices. First, 73 general descriptors of 78 formulas from Chinese Pharmacopeia (2010) are computed. Second, 6 different similarity indices are used to evaluate the similarities among the 78 formulas. As the main functions of the 78 formulas are known and annotated, a significant similarity implies that a formula is likely to have some new functions owned by its “analogue.” Finally, different similarity measures are compared with reference to the results of experimental and clinical studies. The consistency between some predictions and the literature results indicates that the proposed method can provide clues for mining and investigating the unknown functions of TCM formulas.
Abnormal Tin–Boron Exchange in the Attempted Synthesis of a Borylated Borole
Authors: Braunschweig Holger , Dömling Michael , Kachel Stephanie , Kelch Hauke , Kramer Thomas , Krummenacher Ivo , Lenczyk Carsten , Lin Shujuan , Lin Zhenyang , Possiel Christian , Radacki Krzysztof
Published: September 2017

Boroles are important motifs within functional materials. With the aim to prepare a pinacolboryl‐substituted derivative, the metallacycle transfer from corresponding zirconium and tin precursors has been explored. We show that the reaction of 1,1‐dimethyl‐2,3,4,5‐tetrapinacolborylstannole with dichloro(phenyl)borane does not provide the desired borole, but instead a stannyl‐substituted 1‐chloroboracyclopent‐3‐ene. Spectroscopic and structural details of this highly functionalized boracycle indicate that intramolecular interactions between the tin and oxygen atoms of the boryl substituents may account for the unexpected outcome of the tin‐boron exchange reaction.
One‐Step Assembly of Visible and Near‐Infrared Emitting Metallacrown Dimers Using a Bifunctional Linker
Authors: Nguyen Tu N. , Chow Chun Y. , Eliseeva Svetlana V. , Trivedi Evan R. , Kampf Jeff W. , Martinić Ivana , Petoud Stéphane , Pecoraro Vincent L.
Published: September 2017

A family of dimeric LnIII[12‐MCGa(III)N(shi)‐4] metallacrowns (MCs) (LnIII=Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb) was synthesized using the isophthalate group (ip2−) as a linker. The [LnGa4]2 complexes exhibit remarkable photophysical properties, with large molar absorptivities of ≈4×104 m−1 cm−1, high quantum yields and long luminescence lifetimes with values of (i) 31.2(2)% and 1.410(1) ms, respectively for the visible‐emitting [TbGa4]2 complex and (ii) 2.43(6)% and 30.5(1) μs for the near‐infrared (NIR) emitting [YbGa4]2 in the solid state. The NIR emission was obtained not only from Yb, Nd, and Er complexes but also from the less frequently observed emitters such as Pr and Ho. In addition, emission in both visible and NIR domains could be detected for Dy and Sm MCs. ESI‐MS and UV/Vis data revealed that the complexes are highly stable in dimethylsulfoxide (DMSO) solution with the 1H‐ and COSY‐NMR spectra of the diamagnetic [YGa4]2 analogue providing evidence for long‐term solution stability. This new approach allows one to construct a basis for highly luminescent MCs that may be further modified to be adapted for applications such as optical imaging.
Exploiting the σ‐Hole Concept: An Infrared and Raman‐Based Characterization of the S⋅⋅⋅O Chalcogen Bond between 2,2,4,4‐Tetrafluoro‐1,3‐dithiethane and Dimethyl Ether
Authors: Geboes Yannick , De Vleeschouwer Freija , De Proft Frank , Herrebout Wouter A.
Published: September 2017

In the last decade, halogen bonds, noncovalent interactions formed between positive regions in the electrostatic potential on halogen atoms, often referred to as σ‐holes, and electron‐rich sites, have gained a lot of interest. Recently, this interest has been expanded towards interactions with Group V and Group VI elements, giving rise to pnicogen and chalcogen bonds. Although chalcogen bonds have already shown some promising results for applications in crystallography and catalysis, experimental results characterising these noncovalent interactions remain scarce. In this combined experimental and theoretical study, original data allowing the characterization of S⋅⋅⋅O chalcogen bonds is obtained by studying the 1:1 molecular complexes between 2,2,4,4‐tetrafluoro‐1,3‐dithiethane (C2F4S2) and dimethyl ether (DME). Ab initio calculations of the C2F4S2⋅DME dimer yield two stable chalcogen‐bonded isomers, the difference being the presence or absence of secondary F⋅⋅⋅H interactions. Liquid‐krypton solutions containing C2F4S2 and DME were studied using FTIR and Raman spectroscopy. Upon subtraction of rescaled monomer spectra, clear complex bands are observed. The observed complexation shifts agree favourably with the ab initio calculated shifts of the chalcogen‐bonded complexes. The 1:1 stoichiometry of the complex is confirmed and a complexation enthalpy of −13.5(1) kJ mol−1 is found, which is in good agreement with the calculated values. A Ziegler–Rauk energy decomposition analysis revealed that electrostatic interactions prominently dominate over orbital interactions. Nevertheless, significant charge transfer occurs from the oxygen in DME to one of the sulfur atoms in C2F4S2 and the carbon along the extension of the chalcogen bond.
Dinitromethyl‐3(5)‐1,2,4‐oxadiazole Derivatives from Controllable Cyclization Strategies
Authors: Tang Yongxing , He Chunlin , Imler Gregory H. , Parrish Damon A. , Shreeve Jean'ne M.
Published: September 2017

N‐Cyanoimidate (1) with hydroxylamine hydrochloride in the presence of triethylamine gives different products (2 a or 2 b) as a function of the sequence of reactant addition. Further oxidation/nitration/decarboxylation/acidification reactions of 2 a/2 b generate dinitromethyl‐3(5)‐1,2,4‐oxadiazole derivatives, including a surprising energetic compound with high oxygen balance, 3‐(dinitromethyl)‐1,2,4‐oxadiazol‐5‐one (5) as well as 5,5′‐dinitromethyl‐3,3′‐azo‐1,2,4‐oxadiazole (9). Some salts of 5 and 9 as precursors were also prepared. All were fully characterized using multinuclear NMR and IR spectroscopy, and elemental analyses as well as low‐temperature single‐crystal X‐ray diffraction for 4, 5, 7 and 8. In addition, their properties (thermal stability, detonation performance and sensitivity to impact and friction) were investigated. Among them, 5 and 8 show promising detonation performance as energetic materials.
Preorganized AgI Bimetallic Precursor with Labile Diphosphorus Ligands for a Programmed Synthesis of Organometallic–Organic Hybrid Polymers
Authors: Moussa Mehdi Elsayed , Seidl Michael , Balázs Gábor , Zabel Manfred , Virovets Alexander V. , Attenberger Bianca , Schreiner Andrea , Scheer Manfred
Published: September 2017

An AgI dimer capped with labile organometallic diphosphorus ligands [Cp2Mo2(CO)4(η2‐P2)] (Cp=C5H5) acts as a highly pre‐organized molecular precursor to direct the construction of 1D or 2D, and 3D organometallic–organic hybrid coordination polymers upon reaction with ditopic pyridine‐based linkers. The formation of the supramolecular aggregates can be controlled by the stoichiometry of the organic molecules, and the mechanism is supported by DFT calculations.
Potent Pyrimidine and Pyrrolopyrimidine Inhibitors of Testis‐Specific Serine/Threonine Kinase 2 (TSSK2)
Authors: Hawkinson Jon E. , Sinville Rondedrick , Mudaliar Deepti , Shetty Jagathpala , Ward Timothy , Herr John C. , Georg Gunda I.
Published: September 2017

Testis‐specific serine/threonine kinase 2 (TSSK2) is an important target for reversible male contraception. A high‐throughput screen of ≈17 000 compounds using a mobility shift assay identified two potent series of inhibitors having a pyrrolopyrimidine or pyrimidine core. The pyrrolopyrimidine 10 (IC50 22 nm; GSK2163632A) and the pyrimidine 17 (IC50 31 nm; ALK inhibitor 1) are the most potent TSSK2 inhibitors in these series, which contain the first sub‐100 nanomolar inhibitors of any TSSK isoform reported, except for the broad kinase inhibitor staurosporine. The novel, potent pyrimidine TSSK2 inhibitor compound 19 (IC50 66 nm; 2‐[[5‐chloro‐2‐[2‐methoxy‐4‐(1‐methylpiperidin‐4‐yl)anilino]pyrimidin‐4‐yl]amino]‐N‐methylbenzenesulfonamide) lacks the potential for metabolic activation. Compound 19 had a potency rank order of TSSK1>TSSK2>TSSK3>TSSK6, indicating that potent dual inhibitors of TSSK1/2 can be identified, which may be required for a complete contraceptive effect. The future availability of a TSSK2 crystal structure will facilitate structure‐based discovery of selective TSSK inhibitors from these pyrrolopyrimidine and pyrimidine scaffolds.
250 MHz passive Q‐modulator for reflection resonators
Authors: Epel Boris , Sundramoorthy Subramanian V. , Halpern Howard J.
Published: September 2017

A simple scheme for dynamically switching the quality factor, Q, of a loop‐gap resonator (LGR); working at 250 MHz is presented. The addition of this Q‐modulator resulted in 30% improvement in electron paramagnetic resonance imager signal‐to‐noise ratio. During pulse excitation, this scheme lowered the Q, while higher Q was obtained during signal detection. These conditions favored the image acquisition. The Q‐modulator is passive; the transition between different states was actuated by the radio frequency power itself.
Evaluation of Cyclooctatetraene‐Based Aliphatic Polymers as Battery Materials: Synthesis, Electrochemical, and Thermal Characterization Supported by DFT Calculations
Authors: Speer Martin E. , Sterzenbach Christopher , Esser Birgit
Published: September 2017

Organic electrode materials for rechargeable batteries are becoming a viable alternative for existing technologies. In particular, redox polymers have shown great performances. While many cathode‐active derivatives are known, the development of their anode‐active counterparts, required for the design of full‐organic batteries, lacks behind. Here we present investigation on the suitability of cyclooctatetraene (COT)‐based aliphatic polymers as anode‐active battery materials, inspired by the known reversible reduction chemistry of COT at low electrochemical potential. We found that both synthesized polystyrene derivatives, side‐group functionalized with COT, showed limited electrochemical reversibility of the reduction processes, whereas reductions proceeded reversibly in model compounds of these polymers. Differential scanning calorimetry measurements and density‐functional theory calculations showed that this incomplete reversibility was due to cross‐linking reactions occurring between COT units in the polymers. For the future of COT‐based redox polymers, we propose a molecular design that prevents these cross‐linking reactions.
Exploring the paths between dysfunctional attitudes towards motherhood and postpartum depressive symptoms: The moderating role of self‐compassion
Authors: Fonseca Ana , Canavarro Maria Cristina
Published: September 2017

Better understanding how cognitive processes operate to influence women's depressive symptoms during the postpartum period is crucial for informing preventive and treatment approaches. The present study aimed to examine the relationship between women's dysfunctional attitudes towards motherhood and depressive symptoms, considering the mediating role of negative automatic thoughts and the moderating role of self‐compassion. A sample of 387 women in the postpartum period cross‐sectionally answered a set of questionnaires to assess dysfunctional attitudes towards motherhood, negative automatic thoughts (general and postpartum‐specific), depressive symptoms, and self‐compassion. Women with clinically significant depressive symptoms presented more dysfunctional attitudes towards motherhood, more frequent negative thoughts, and lower self‐compassion. More dysfunctional beliefs about others' judgments and about maternal responsibility were associated with higher depressive symptoms, and this effect occurred through both general and postpartum‐specific thoughts related to the metacognitive appraisal of the thought content. Moreover, these relationships occurred only when women presented low or moderate levels of self‐compassion. These results highlight the need to comprehensively assess women's cognitive variables during the postpartum period with appropriate measures, for the early identification of women with more dysfunctional beliefs about motherhood, who may be at higher risk of depression. Moreover, preventive/treatment approaches should aim not only to challenge women's preexisting dysfunctional beliefs but also to promote a more self‐compassionate attitude towards themselves.
An oscillatory noise‐shaped quantizer for time‐based continuous‐time sigma‐delta modulators
Authors: Tamaddon Mohsen , Yavari Mohammad
Published: September 2017

In this paper, a new type of an oscillatory noise‐shaped quantizer (NSQ) for time‐based continuous‐time sigma‐delta modulators is presented. The proposed NSQ is composed of an oscillatory voltage‐to‐time converter and a polyphase sampler. Using Tustin's transformation method and through the approximation of the comparator gain, a linearized model of the NSQ is introduced. This way, a novel realization of the first‐ and second‐order NSQ is presented. Its implementation is based on fully passive continuous‐time filters without needing any amplifier or power consuming element. The ploy‐phase sampler inside the NSQ is based on the combination of a time‐to‐digital and a digital‐to‐time converter. The layout of the proposed NSQ is provided in Taiwan Semiconductor Manufacturing Company 0.18 μm complementary metal‐oxide‐semiconductor 1P6M technology. The verification of the proposed NSQ is done via investigating both the system level and postlayout simulation results. Leveraging the proposed NSQ in an Lth‐order time‐based continuous‐time sigma‐delta modulator enhances the noise‐shaping order up to L + 2, confirming its superior effectiveness. This makes it possible to design high performance and wideband continuous‐time SDMs with low power consumption and relaxed design complexity.
Distributed simultaneous wireless information and power transfer in multiuser amplify‐and‐forward ad hoc wireless networks
Authors: Baidas Mohammed W , Afghah Masoud M , Afghah Fatemeh
Published: September 2017

This paper studies the problem of stable node matching for distributed simultaneous wireless information and power transfer in multiuser amplify‐and‐forward ad hoc wireless networks. Particularly, each source node aims to be paired with another node that takes the role of an amplify‐and‐forward relay to forward its signal to the destination, such that the achievable rate is improved, in return of some payment made to the relaying node. Each relaying node splits its received signal from its respective source into two parts: one for information processing and the other for energy harvesting. In turn, a matching‐theoretic solution based on the one‐to‐one stable marriage matching game is studied, and a distributed polynomial‐time complexity algorithm is proposed to pair each source node with its best potential relaying node based on the power‐splitting ratios, such that their utilities or payments are maximized while achieving network stability. For comparison purposes, an algorithm to enumerate all possible stable matchings is also devised to study the impact of different matchings on the source and relay utilities. Simulation results are presented to validate the proposed matching algorithm and illustrate that it yields sum‐utility and sum‐payment that are closely comparable to those of centralized power allocation and node pairing, with the added merits of low complexity, truth telling, and network stability.
Resource partitioning facilitates coexistence in sympatric cetaceans in the California Current
Authors: Fossette Sabrina , Abrahms Briana , Hazen Elliott L. , Bograd Steven J. , Zilliacus Kelly M. , Calambokidis John , Burrows Julia A. , Goldbogen Jeremy A. , Harvey James T. , Marinovic Baldo , Tershy Bernie , Croll Donald A.
Published: September 2017

Resource partitioning is an important process driving habitat use and foraging strategies in sympatric species that potentially compete. Differences in foraging behavior are hypothesized to contribute to species coexistence by facilitating resource partitioning, but little is known on the multiple mechanisms for partitioning that may occur simultaneously. Studies are further limited in the marine environment, where the spatial and temporal distribution of resources is highly dynamic and subsequently difficult to quantify. We investigated potential pathways by which foraging behavior may facilitate resource partitioning in two of the largest co‐occurring and closely related species on Earth, blue (Balaenoptera musculus) and humpback (Megaptera novaeangliae) whales. We integrated multiple long‐term datasets (line‐transect surveys, whale‐watching records, net sampling, stable isotope analysis, and remote‐sensing of oceanographic parameters) to compare the diet, phenology, and distribution of the two species during their foraging periods in the highly productive waters of Monterey Bay, California, USA within the California Current Ecosystem. Our long‐term study reveals that blue and humpback whales likely facilitate sympatry by partitioning their foraging along three axes: trophic, temporal, and spatial. Blue whales were specialists foraging on krill, predictably targeting a seasonal peak in krill abundance, were present in the bay for an average of 4.7 months, and were spatially restricted at the continental shelf break. In contrast, humpback whales were generalists apparently feeding on a mixed diet of krill and fishes depending on relative abundances, were present in the bay for a more extended period (average of 6.6 months), and had a broader spatial distribution at the shelf break and inshore. Ultimately, competition for common resources can lead to behavioral, morphological, and physiological character displacement between sympatric species. Understanding the mechanisms for species coexistence is both fundamental to maintaining biodiverse ecosystems, and provides insight into the evolutionary drivers of morphological differences in closely related species.
All‐Aqueous Synthesis of Silica‐Encapsulated Quantum Dots with Functional Shells
Authors: Feng Huanhuan , ten Hove Jan Bart , Zheng Tingting , Velders Aldrik H. , Sprakel Joris
Published: September 2017

We present a simple yet versatile method for encapsulating water‐dispersed quantum dots (QDs) in a silica shell. As our approach, does not require ligand exchange, the colloidal stability of the quantum dots is maintained throughout the process, which results in monodisperse core‐shell particles of individual quantum dots with a well‐defined silica shell whose thickness can be accurately controlled. While other methods often result in a reduction of luminescence, our approach can retain all or even increases the quantum efficiency of the semiconductor dots. We also show how amine‐functional groups can be expressed at the surface of the silica shell, while retaining QD photoluminescence properties, allowing further surface functionalization. Finally, we demonstrate the versatility of this strategy by including dopants into the silica shells to tailor the spectral response of the core‐shell particles by energy transfer.
A Gold(I)‐Catalyzed Oxidative Rearrangement of Heterocycle‐Derived 1,3‐Enynes Provides an Efficient and Selective Route to Divinyl Ketones
Authors: Nejrotti Stefano , Prina Cerai Gabriele , Oppedisano Alberto , Maranzana Andrea , Occhiato Ernesto G. , Scarpi Dina , Deagostino Annamaria , Prandi Cristina
Published: September 2017

The gold‐catalyzed oxidation of N‐tosyl‐protected 6‐alkynyl‐3,4‐dihydro‐2H‐pyridines was studied in detail to obtain divinyl ketones in which one of the double bonds is embedded in a heterocyclic framework. The best reaction conditions were then extended to different types of substrates to assess the scope of the reaction. DFT calculations were exploited to gain insight into the regio‐ and chemoselectivity of the process too. The obtained divinyl ketones were then easily cyclized by a Nazarov process and the bi‐ or polycyclic compounds used as scaffolds in the synthesis of analogues of the plant hormones strigolactones.
Diversity‐Oriented Synthesis of Various Enantiopure Heterocycles by Coupling Organocatalysis with Multicomponent Reactions
Authors: Caputo Samantha , Banfi Luca , Basso Andrea , Galatini Andrea , Moni Lisa , Riva Renata , Lambruschini Chiara
Published: September 2017

Chiral, enantiopure 1,3‐amino alcohols, obtained through an organocatalytic Mannich reaction, have been used as starting materials for a concise sequence involving a diastereoselective Ugi reaction followed by various types of SN2 cyclization. In this way, different enantiopure heterocycles have been prepared, with both scaffold and decoration diversity (up to four diversity inputs).
Effect of Autohydrolysis Pretreatment Conditions on Sugarcane Bagasse Structures and Product Distribution Resulting from Pyrolysis
Authors: Hao Naijia , Lu Kongyu , Ben Haoxi , Adhikari Sushil , Lacerda Tais Bezerra , Ragauskas Arthur J.
Published: September 2017

Pyrolysis has been increasingly perceived as a promising technology to produce biofuel precursors (bio‐oil) from agricultural residuals; however, there is a significant quality gap between a bio‐oil and the fuels used for transportation. In this study, we autohydrolyzed pretreated sugarcane bagasse at three different conditions (180 °C–10 min, 180 °C–40 min, 200 °C–40 min), then we investigated the effect of this pretreatment on a subsequent pyrolysis stage. High‐pressure ion‐exchange chromatography (HPIC) and the 13C cross‐polarization/magic angle spinning (CP/MAS) solid‐state nuclear magnetic resonance (NMR) revealed that the autohydrolysis pretreatment significantly disrupted the hemicellulose fractions in the sugarcane bagasse and caused the breakage of lignin ether linkages in the sugarcane bagasse feedstocks. As the 31P NMR results indicated, the autohydrolysis pretreatment removed carboxylic acid groups up to 66.7 %, which could significantly address the corrosion problem of bio‐oils. Heteronuclear single quantum correlation (HSQC) analysis suggested that the autohydrolysis pretreatment effectively lowered the presence of the oxygenated aromatic compounds in the bio‐oils. Gel permeation chromatography (GPC) analysis of the bio‐oils indicated that the oils from severely pretreated sugarcane bagasse pyrolyzed at a low temperature (i.e., 400 °C) contained lower‐molecular‐weight components similar to those present gasoline products.
Hydrogenation Kinetics of N‐Ethylindole on a Supported Ru Catalyst
Authors: Dong Yuan , Yang Ming , Zhu Ting , Chen Xuedi , Li Chenguang , Ke Hanzhong , Cheng Hansong
Published: September 2017

With its low melting point of −17.8 °C and gravimetric density of 5.23 wt %, N‐ethylindole is a promising candidate for use as a liquid organic hydrogen carrier (LOHC). Here, the influences of reaction temperature and hydrogen pressure on the hydrogen capacity of N‐ethylindole in the liquid phase are studied. It is found that fully hydrogenated N‐ethylindole can be achieved at 190 °C within 80 min. The hydrogenation of N‐ethylindole over 5 wt % Ru/Al2O3 is found to follow first‐order kinetics with an apparent activation energy of 62.4 kJ mol−1; its rate constant is subsequently derived. The initial rate and turn‐over frequency (TOF) at 160 °C–190 °C are also calculated. The structures of the intermediates during hydrogenation of N‐ethylindole are discussed based on the results of density functional theory calculations. Finally, the hydrogenation mechanism for N‐ethylindole is established.
Ammonia Borane Based Nanocomposites as Solid‐State Hydrogen Stores for Portable Power Applications
Authors: Bravo Diaz Laura , Hanlon James M. , Bielewski Marek , Milewska Aleksandra , Gregory Duncan H.
Published: September 2017

Ammonia borane (AB) based nanocomposites are studied with the aim of developing a promising solid‐state hydrogen store that complies with the requirements of a modular polymer electrolyte membrane fuel cell (PEM FC) in a portable power pack system. AB‐carbon nanocomposites (prepared via ball milling or solution‐impregnation) demonstrate improved hydrogen release performance compared to AB itself in terms of onset temperature and hydrogen purity, while maintaining a gravimetric density of more than 5 wt. % H2. The most promising of these materials is an AB‐AC (activated carbon) composite, synthesized via solution impregnation with an optimal dehydrogenation temperature of 96 °C. When combined with an external nickel chloride filter downstream, no evolved gaseous by‐products can be detected above 100 ppb. The feasibility of an AB‐AC storage tank is further investigated using simulations in which the reaction rate and the hydrogen flux is found to be nearly constant as the temperature front propagated from the bottom to the top of the tank after initiation.
Fluvial suspended sediment yields over hours to millennia in the High Arctic at proglacial Lake Linnévatnet, Svalbard
Authors: Schiefer Erik , Kaufman Darrell , McKay Nicholas , Retelle Michael , Werner Al , Roof Steve
Published: September 2017

Sediment yield can be a sensitive indicator of catchment dynamics and environmental change. For a glacierized catchment in the High Arctic, we compiled and analyzed diverse sediment transfer data, spanning a wide range of temporal scales, to quantify catchment yields and explore landscape response to past and ongoing hydroclimatic variability. The dataset integrates rates of lake sedimentation from correlated varve records and repeated annual and seasonal sediment traps, augmented by multi‐year lake and fluvial monitoring. Consistent spatial patterns of deposition enabled reconstruction of catchment yields from varve‐ and trap‐based fluxes. We used hydroclimatic data and multivariate modeling to examine annual controls of sediment delivery over almost a century, and to examine shorter‐term controls of sediment transfer during peak glacier melt. Particle‐size analyses, especially for annual sediment traps, were used to further infer sediment transfer mechanisms and timing. Through the Medieval Warm Period and Little Ice Age, there were no apparent multi‐century trends in lake sedimentation rates, which were over three times greater than those during the mid‐Holocene when glaciers were diminished. Twentieth‐century sedimentation rates were greater than those of previous millennia, with a mid‐century step increase in mean yield from 240 to 425 Mg km−2 yr−1. Annual yields through the twentieth century showed significant positive relations with spring/summer temperature, rainfall, and peak discharge conditions. This finding is significant for the future of sediment transfer at Linnévatnet, and perhaps more broadly in the Arctic, where continued increases in temperature and rainfall are projected. For 2004–2010, annual yields ranged from 294 to 1330 Mg km−2 yr−1. Sediment trap volumes and particle‐size variations indicate that recent annual yields were largely dominated by spring to early summer transfer of relatively coarse‐grained sediment. Fluvial monitoring showed daily to hourly sediment transfer to be related to current and prior discharge, diurnal hysteresis, air temperature, and precipitation. Copyright © 2017 John Wiley & Sons, Ltd.
Some methods of training radial basis neural networks in solving the Navier‐Stokes equations
Authors: Sinchev Bakhtgerey , Sibanbayeva Saulet Erbulatovna , Mukhanova Axulu Mukhambetkaliyevna , Nurgulzhanova Assel Nurgulzhanovna , Zaurbekov Nurgali Sabyrovich , Imanbayev Kairat Sovetovish , Gagarina Nadezhda Lvovna , Baibolova Lyazzat Kemerbekovna
Published: September 2017

The purpose of this research is to analyze the application of neural networks and specific features of training radial basis functions for solving 2‐dimensional Navier‐Stokes equations.

The authors developed an algorithm for solving hydrodynamic equations with representation of their solution by the method of weighted residuals upon the general neural network approximation throughout the entire computational domain. The article deals with testing of the developed algorithm through solving the 2‐dimensional Navier‐Stokes equations.

Artificial neural networks are widely used for solving problems of mathematical physics; however, their use for modeling of hydrodynamic problems is very limited. At the same time, the problem of hydrodynamic modeling can be solved through neural network modeling, and our study demonstrates an example of its solution.

The choice of neural networks based on radial basis functions is due to the ease of implementation and organization of the training process, the accuracy of the approximations, and smoothness of solutions. Radial basis neural networks in the solution of differential equations in partial derivatives allow obtaining a sufficiently accurate solution with a relatively small size of the neural network model. The authors propose to consider the neural network as an approximation of the unknown solution of the equation. The Gaussian distribution is used as the activation function.
Modeling the potential impacts of CO2 sequestration on shallow groundwater: The fate of trace metals and organic compounds before and after leakage stops
Authors: Zheng Liange , Spycher Nicolas
Published: September 2017

Large‐scale deployment of CO2 geological sequestration requires understanding and assessing the risks of such an operation. One of these risks is the potential contamination of groundwater by CO2/brine leakage into shallow aquifers. Although our understanding of this issue has improved significantly over the last decade, several questions still need to be better addressed, including the fate of organic constituents, the dominant source of trace metals (are they mainly coming from aquifer sediments, or leaking brine), and whether the trace metals released during the leakage phase recover to background levels if the leakage were to be detected and stopped. In this paper, reactive transport simulations that model the behavior of trace metals and organic compounds in response to the leakage of CO2 and brine into a shallow aquifer are presented to address these questions. Model results show that the metals and organic compounds brought by the leaking brine form a plume at the bottom of the aquifer because the density of the brine is higher than that of groundwater. In contrast, metals are mobilized by CO2 over a larger vertical extent because of the spreading of gaseous CO2 by buoyancy. The concentration of organic contaminants is strongly attenuated by adsorption and degradation, with degradation playing the major role in the modeled scenarios. Although the leaking brine is assumed to contain elevated concentrations of As, Pb, Cd, and Ba, it does not contribute significantly to the contamination of the modeled shallow aquifer by these elements. Once the leakage stops, mobilized organic compounds that undergo degradation vanish, while less degradable compounds linger for a longer time; the dissolved concentrations of trace metals decrease significantly, as a result of re‐sorption and reversal of processes leading to Ca‐driven cation exchange. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.
Clinical results of definitive chemoradiotherapy for cervical esophageal cancer: Comparison of failure pattern and toxicities between intensity‐modulated radiotherapy and 3‐dimensional conformal radiotherapy
Authors: Ito Makoto , Kodaira Takeshi , Tachibana Hiroyuki , Tomita Natsuo , Makita Chiyoko , Koide Yutaro , Kato Daiki , Abe Tetsuya , Muro Kei , Tajika Masahiro , Niwa Yasumasa , Hasegawa Yasuhisa
Published: September 2017

Background

The efficacy of intensity‐modulated radiotherapy (IMRT) for cervical esophageal cancer has not been determined.

Methods

Eighty patients with cervical esophageal cancer treated with definitive chemoradiotherapy from 2002 to 2014 were analyzed. Overall survival (OS), failure patterns, and toxicity incidence were compared between the IMRT (N = 32) and 3D conformal radiotherapy (RT; N = 48) groups.

Results

The median follow‐up was 35.9 months. The 3‐year OS of the IMRT, 3D conformal RT, and total groups was 81.6%, 57.2%, and 66.6%, respectively. Pulmonary toxicity was not observed with IMRT. Six of 62 cases (9.6%) with nodal involvement developed upper cervical node recurrence outside the prophylactic region. Ten patients in the IMRT group were salvaged, and 60% survived without recurrence; 20% of the 3D conformal RT group was salvaged.

Conclusion

The IMRT group was comparable with 3D conformal RT group, with a better salvage rate. We recommend extended cervical irradiation for nodal involvement.
Impact of oral hygiene on head and neck cancer risk in a Chinese population
Authors: Kawakita Daisuke , Lee Yuan‐Chin Amy , Li Qian , Chen Yuji , Chen Chien‐Jen , Hsu Wan‐Lun , Lou Pei‐Jen , Zhu Cairong , Pan Jian , Shen Hongbing , Ma Hongxia , Cai Lin , He Baochang , Wang Yu , Zhou Xiaoyan , Ji Qinghai , Zhou Baosen , Wu Wei , Ma Jie , Boffetta Paolo , Zhang Zuo‐Feng , Dai Min , Hashibe Mia
Published: September 2017

Background

Although the impact of oral hygiene on head and neck cancer risk has been investigated, few studies have been conducted among the Asian population.

Methods

We conducted a multicenter case‐control study to investigate this potential association. We performed unconditional multiple logistic regression models adjusted by potential confounders.

Results

We observed an inverse association of frequency of dental visits with head and neck cancer risk, with an adjusted odds ratio (OR) of 3.70 (95% CI 2.51‐5.45) for never dental visits compared with ≥1 time/year (Ptrend < .001). We also observed a positive association between the number of missing teeth and head and neck cancer risk, with an adjusted OR for ≥5 missing teeth compared with <5 missing teeth of 1.49 (95% CI 1.08‐2.04). Combining multiple oral hygiene indicators, poor oral hygiene scores increased head and neck cancer risk.

Conclusion

Poor oral hygiene may increase head and neck cancer risk in the Chinese population. Therefore, improving oral hygiene may contribute to reducing the head and neck cancer risk in the Chinese population.
Use of dynamic MRI during swallowing to assess carotid artery invasion by neck metastasis
Authors: Chitose Shun‐ichi , Ono Takeharu , Shin Buichiro , Sato Kiminori , Umeno Hirohito
Published: September 2017

Background

The effectiveness of dynamic MRI in evaluating the relationship between metastatic lymph nodes and the carotid artery was investigated.

Methods

Thirty‐two patients with metastatic lymph nodes, possibly adherent to the carotid artery, were evaluated with dynamic MRI before surgery. Consecutive axial and oblique images were obtained during swallowing. The displacement rate of the target carotid artery to the contralateral carotid artery and the low‐intensity stripe between the metastatic lymph nodes and the carotid artery wall were compared with the surgical findings.

Results

A displacement rate > 50% indicated resectable metastatic lymph nodes. Low‐intensity stripe was present in 65% of patients and indicated no invasion; 82% of patients without low‐intensity stripe had resectable metastatic lymph nodes. The others without low‐intensity stripe required carotid artery resection due to malignant invasion. The accuracy rate, sensitivity, and specificity were 78%, 83%, and 100%, respectively.

Conclusion

Dynamic MRI during swallowing is useful for assessing suspected carotid artery involvement in patients with metastatic lymph nodes to achieve maximal safe resection.
Affective experience of physical user interfaces: Similarities and differences among control types
Authors: Rhiu Ilsun , Bahn Sangwoo , Nam Chang S. , Yun Myung Hwan
Published: September 2017

This study aims to determine similarities and differences in affective experience when manipulating 3 physical user interfaces (PUIs): button, touch screen, and jog dial inputs. First, we conducted literature and expert reviews to identify key affective experiences of PUI manipulation. As a result, seven affective experiences (Softness, Elasticity, Heaviness, Smoothness, Sharpness, Clarity of Feedback, and Rattle) were identified, and they were categorized into two dimensions (Force and Feedback Vibration). Three experiments, including 51 types of buttons, 25 synthesized stimuli for touch screen, and 51 types of jog dials, were then conducted to determine the relationship between affective experiences, satisfaction, and physical parameters of each PUI. According to the results, it was common for all three PUIs that Clarity of Feedback was the most important factor for satisfaction. However, there were also differences between the effects of affective experiences and physical parameters. User satisfaction on manipulating jog dials was found to be less affected by affective experiences than buttons and touch screens. Among physical parameters, the strength of feedback was the most important factor for the affective experience of buttons and touch screens, whereas the period of feedback was the most important factor for jog dials. These similarities and differences could be explained by cognitive and manipulative factors (e.g., attention level, types of feedback, and hand posture of manipulation). The results of this study can help researchers and practitioners better understand and enhance the affective aspects of PUI manipulations.
Building credible human capital analytics for organizational competitive advantage
Authors: Minbaeva Dana B.
Published: September 2017

Despite the enormous interest in human capital analytics (HCA), organizations have struggled to move from operational reporting to HCA. This is mainly the result of the inability of analytics teams to establish credible internal HCA and demonstrate its value. In this article, we stress the importance of conceptualizing HCA as an organizational capability and suggest a method for its operationalization. We argue that the development of HCA within an organization requires working with three dimensions of HCA: data quality, analytics capabilities, and strategic ability to act. Moreover, such work must be undertaken on three levels: individual, process, and structure.
Appearing self‐confident and getting credit for it: Why it may be easier for men than women to gain influence at work
Authors: Guillén Laura , Mayo Margarita , Karelaia Natalia
Published: September 2017

Appearing self‐confident is instrumental for progressing at work. However, little is known about what makes individuals appear self‐confident at work. We draw on attribution and social perceptions literature to theorize about both antecedents and consequences of appearing self‐confident for men and women in male‐dominated professions. We suggest that performance is one determinant of whether individuals are seen as confident at work and that this effect is moderated by gender. We further propose that self‐confidence appearance increases the extent to which individuals exert influence in their organizations. However, for women, appearing self‐confident is not enough to gain influence. In contrast to men, women in addition are “required” to be prosocially oriented. Multisource, time‐lag data from a technological company showed that performance had a positive effect on self‐confidence appearance for both men and women. However, the effect of self‐confidence appearance on organizational influence was moderated by gender and prosocial orientation, as predicted. Through self‐confidence appearance, job performance directly enabled men to exert influence in their organization. In contrast, high‐performing women gained influence only when their self‐confidence appearance was coupled with prosocial orientation. Our results have practical implications for gender equality and leadership. They suggest that HR and senior management should play a key role in building more diversity‐friendly organizations. In particular, ensuring that the same job requirements—explicit and implicit—are applied to both female and male employees is crucial for fair individual outcomes in organizations.
How toddlers' irritability and fearfulness relate to parenting: A longitudinal study conducted among Quebec families
Authors: Armour Jessie‐Ann , Joussemet Mireille , Kurdi Vanessa , Tessier Jeanne , Boivin Michel , Tremblay Richard E.
Published: September 2017

Although child difficult temperament is a well‐known risk factor for parenting quality, few studies have focused on the association between specific temperament dimensions and parental behaviours. This study focused on negative emotionality, one of the best‐accepted dimensions of temperament, and its subdimensions of irritability and fearfulness. The aim of the present study was to evaluate the predictive value of irritability and fearfulness at 17 months upon parenting practices (involvement, coercion, and overprotection) at 29 months, beyond the influence of other well‐known risk factors (e.g., socio‐economic status and maternal depression). The study used data from the Quebec Longitudinal Study of Child Development, a longitudinal study conducted upon 1,829 families from Quebec (Canada), using self‐report questionnaires and medical files. Structural equation modelling identified irritability as a predictor of coercion, an externally controlling practice, whereas fearfulness predicted overprotection, an internally controlling practice. No significant associations were found after modelling between dimensions of negative emotionality and involvement. These results underline how certain aspects of child temperament may differentially “pull for control” and lead parents to act in a certain way, which may thwart young children's development and need for autonomy.

Highlights

This article investigates the associations between negative emotionality (i.e., irritability and fearfulness) and parenting (i.e., involvement, coercion, and overprotection).

Structural equation modelling was used on data collected during a longitudinal study with a representative sample of 2,223 families.

Each dimension of negative emotionality was associated to a different form of controlling parenting 1 year later (i.e., irritability with coercion and fearfulness with overprotection).