bluuebunny/crossref_metadata_2025 huggingface dataset:
In Operando Study of High‐Performance Thermoelectric Materials for Power Generation: A Case Study of β‐Zn4sb3
Authors: Hung Le Thanh , Ngo Duc‐The , Han Li , Iversen Bo Brummerstedt , Yin Hao , Pryds Nini , Van Nong Ngo
Published: August 2017

To bring current thermoelectric (TE) materials achievement into a device for power generation, a full understanding of their dynamic behavior under operating conditions is needed. Here, an in operando study is conducted on the high‐performance TE material β‐Zn4Sb3 under large temperature gradient and thermal cycling via a new approach using in situ transmission electron microscopy combined with characterization of the TE properties. It is found that after 30 thermal cycles in a low‐pressure helium atmosphere the TE performance of β‐Zn4Sb3 is maintained with the figure of merit, zT, value of 1.4 at 718 K. Under a temperature gradient of 380 K (Thot = 673 K and Tcold = 293 K) operating for only 30 h, zinc whiskers gradually precipitate on the cold side of the β‐Zn4Sb3 leg. The dynamical evolution of Zn in the matrix of β‐Zn4Sb3 is found to be the source that leads to a high zT value by lowering of the thermal conductivity and electrical resistivity, but it is also the failure mechanism for the leg under these conditions. The in operando study brings deep insight into the dynamic behavior of nanostructured TE materials for tailoring future TE materials and devices with higher efficiency and longer durability.
Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials
Authors: Xiao Zewen , Yan Yanfa
Published: August 2017

Lead halide perovskites have recently emerged as promising absorbers for fabricating low‐cost and high‐efficiency thin‐film solar cells. The record power conversion efficiency of lead halide perovskite‐based solar cells has rapidly increased from 3.8% in 2009 to 22.1% in early 2016. Such rapid improvement is attributed to the superior and unique photovoltaic properties of lead halide perovskites, such as the extremely high optical absorption coefficients and super‐long photogenerated carrier lifetimes and diffusion lengths that are not seen in any other polycrystalline thin‐film solar cell materials. In the past a few years, theoretical approaches have been extensively applied to understand the fundamental mechanisms responsible for the superior photovoltaic properties of lead halide perovskites and have gained significant insights. This review article highlights the important theoretical results reported in literature for the understanding of the unique structural, electronic, optical, and defect properties of lead halide perovskite materials. For comparison, we also review the theoretical results reported in literature for some lead‐free perovskites, double perovskites, and nonperovskites.
Fast Sodium Storage in TiO2@CNT@C Nanorods for High‐Performance Na‐Ion Capacitors
Authors: Zhu Yuan‐En , Yang Leping , Sheng Jian , Chen Yanan , Gu Haichen , Wei Jinping , Zhou Zhen
Published: August 2017

Na‐ion capacitors have attracted extensive interest due to the combination of the merits of high energy density of batteries and high power density as well as long cycle life of capacitors. Here, a novel Na‐ion capacitor, utilizing TiO2@CNT@C nanorods as an intercalation‐type anode and biomass‐derived carbon with high surface area as an ion adsorption cathode in an organic electrolyte, is reported. The advanced architecture of TiO2@CNT@C nanorods, prepared by electrospinning method, demonstrates excellent cyclic stability and outstanding rate capability in half cells. The contribution of extrinsic pseudocapacitance affects the rate capability to a large extent, which is identified by kinetics analysis. A key finding is that ion/electron transfer dynamics of TiO2@CNT@C could be effectively enhanced due to the addition of multiwalled carbon nanotubes. Also, the biomass‐derived carbon with high surface area displays high specific capacity and excellent rate capability. Owing to the merits of structures and excellent performances of both anode and cathode materials, the assembled Na‐ion capacitors provide an exceptionally high energy density (81.2 W h kg−1) and high power density (12 400 W kg−1) within 1.0–4.0 V. Meanwhile, the Na‐ion capacitors achieve 85.3% capacity retention after 5000 cycles tested at 1 A g−1.
Enzyme Activity by Design: An Artificial Rhodium Hydroformylase for Linear Aldehydes
Authors: Jarvis Amanda G. , Obrecht Lorenz , Deuss Peter J. , Laan Wouter , Gibson Emma K. , Wells Peter P. , Kamer Paul C. J.
Published: August 2017

Artificial metalloenzymes (ArMs) are hybrid catalysts that offer a unique opportunity to combine the superior performance of natural protein structures with the unnatural reactivity of transition‐metal catalytic centers. Therefore, they provide the prospect of highly selective and active catalytic chemical conversions for which natural enzymes are unavailable. Herein, we show how by rationally combining robust site‐specific phosphine bioconjugation methods and a lipid‐binding protein (SCP‐2L), an artificial rhodium hydroformylase was developed that displays remarkable activities and selectivities for the biphasic production of long‐chain linear aldehydes under benign aqueous conditions. Overall, this study demonstrates that judiciously chosen protein‐binding scaffolds can be adapted to obtain metalloenzymes that provide the reactivity of the introduced metal center combined with specifically intended product selectivity.
Alkynyl Thioethers in Gold‐Catalyzed Annulations To Form Oxazoles
Authors: Reddy Raju Jannapu , Ball‐Jones Matthew P. , Davies Paul W.
Published: August 2017

Non‐oxidative, regioselective, and convergent access to densely functionalized oxazoles is realized in a functional‐group tolerant manner using alkynyl thioethers. Sulfur‐terminated alkynes provide access to reactivity previously requiring strong donor‐substituted alkynes such as ynamides. Sulfur does not act in an analogous donor fashion in this gold‐catalyzed reaction, thus leading to complementary regioselective outcomes and addressing the limitations of using ynamides.
Selective detection of Hg2+ ion in aqueous medium with the use of 3‐(pyrimidin‐2‐ylimino)indolin‐2‐one‐functionalized SBA‐15
Authors: Lashgari Negar , Badiei Alireza , Mohammadi Ziarani Ghodsi
Published: August 2017

An isatin‐based fluorophore, 3‐(pyrimidin‐2‐ylimino)indolin‐2‐one, was grafted on a large‐pore mesoporous silica material (SBA‐15) via a two‐step modification process. The obtained material (SBA‐Is‐Py) was characterized using various techniques and the characterization showed that the ordered porous structure was preserved after the post‐grafting procedure. The optical sensing ability of SBA‐Is‐Py was studied upon the addition of a variety of metal ions and a marked fluorescence quenching by Hg2+ ion was observed. SBA‐Is‐Py exhibited excellent Hg2+‐specific luminescence quenching over various competing cations. Furthermore, linear changes of the optical properties of SBA‐Is‐Py as a function of the concentrations of Hg2+ ion were found, with a calculated detection limit of 3.28 × 10−7 M. In addition, SBA‐Is‐Py was successfully employed for the determination of Hg2+ in real water samples.
A comparative study of the effect of clay and titanium dioxide on the mechanical properties and permeability of nanocoated cotton fabrics
Authors: Glouia Yosra , Dhouib Soufien , Abid Khaled
Published: August 2017

This paper explores a comparison of mechanical properties of nanocoated cotton fabric for coatings synthesized with two different additives: Tunisian natural clay and titanium dioxide. The natural raw clay is a mixture of various other simple clays (kaolinite, calcite, illite, and quartz) requires preparation. TiO2 and Tunisian clay were added to two different resins, polyacrylate and polyurethane, widely used for numerous textile improvements such as impermeability and brightness effects. The additives used offer the advantage of being nontoxic and widely available. First, we check the constitution of the nanocoatings via X‐ray diffraction. Then, a defined amount of the resulting solution is applied on a cotton fabric. Finally, we check the mechanical properties and barrier effects on the modified fabric. The results show that when a small amount of clay or TiO2 particles are added to resin, the tear, tensile, bursting, and abrasion strength and water and air barrier properties of the coated fabric are globally enhanced. However, the use of natural clay in the coating gives better results than TiO2. In fact, in terms of mechanical performance, it is two to nine times more efficient than the titanium dioxide coating, except for the barrier effect, which is exactly two times more efficient. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 45642.
Temperature scanning stress relaxation measurements: A unique perspective for evaluation of the thermomechanical behavior of shape memory polymer blends
Authors: Chatterjee Tuhin , Vennemann Norbert , Naskar Kinsuk
Published: August 2017

Shape memory polymer has the inherent capability of fixing its shape to a deformed or unconstrained shape that gives the material shape fixity and to revert back to its permanent shape that results shape recovery of the material. Temperature scanning stress relaxation (TSSR) studies of uncrosslinked and radiation crosslinked polymer blends of ethylene octene copolymer and ethylene propylene diene rubber has been carried out over a certain temperature range that gives the idea about the thermomechanical behavior of the material. With increasing radiation dose, TSSR index value of the radiation crosslinked blends increases, which is an indication of the improvement of the elasticity of the crosslinked network and thus results better shape recovery of the crosslinked blends when compared to the uncrosslinked one. Higher elasticity of the crosslinked network is also well supported by higher crosslink density and lower tension set value of the radiation crosslinked blends. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 45680.
TASNOP: A tool for teaching algorithms to solve network optimization problems
Authors: da Silva Lourenço Wilson , de Araujo Lima Stanley Jefferson , Alves de Araújo Sidnei
Published: August 2017

This work presents the TASNOP—Teaching Algorithms for Solving Network Optimization Problems, a tool for teaching concepts and operation of some algorithms to solve Shortest Path, Maximum Flow, and Traveling Salesman problems, which are widely known and studied in graduate and undergraduate courses such as Industrial Engineering, Computer Science, Information Systems, and Logistics. Experiments carried out with undergraduate computer science students allowed to verify that the group who used TASNOP obtained better performance in the resolution of the proposed exercise, corroborating the idea that it contributed to improve the students’ understanding about the addressed content. In addition, a questionnaire answered by the same group of students evidenced the potential of TASNOP as a teaching support tool.
Synthesis of N‐Heterocycles by Reductive Cyclization of Nitro Compounds using Formate Esters as Carbon Monoxide Surrogates
Authors: Formenti Dario , Ferretti Francesco , Ragaini Fabio
Published: August 2017

A series of alkyl and aryl formate esters were evaluated as CO sources in the Pd‐ and Pd/Ru‐catalyzed reductive cyclization of substituted nitro compounds to afford heterocycles, especially indoles. Phenyl formate was found to be the most effective, and it allowed the desired products to be obtained in excellent yields, often higher than those previously reported with pressurized CO. Through detailed experiments and kinetic studies, we were able to discern between metal‐catalyzed and base‐mediated activation of phenyl formate and confirmed that just the base was effective in catalyzing its decarbonylation.
Rapid Degradation of Rhodamine B via Poly(dopamine)‐Modified Membranes with Silver Nanoparticles
Authors: Ma Shengkui , Chen Xi , Zhao Bowu , Li Liying , Fu Weigui
Published: August 2017

Rapid and convenient removal of organic dyes from water still remains a great challenge. The fast degradation of Rhodamine B (RhB) with NaBH4 as a reducing agent catalyzed by a catalytic membrane fabricated by poly(dopamine)‐modified poly(vinylidene difluoride) (PVDF) powders and silver nanoparticles (NPs) is described. Results indicate that the catalytic membrane shows an excellent performance for RhB degradation under a static state and cross‐flow catalysis. Compared to static catalysis, cross‐flow catalysis can efficiently enhance the degradation of RhB due to the silver NPs and the high flowing rate of reactants on the membrane surface. The penetrated fluid can be directly excluded due to the RhB with a high conversion coming out from the membrane pores with silver NPs. The convenient operation avoids additional steps to separate catalysts from the system and, therefore, has a promising potential in degradation of organic dyes.
ms‐PoSW: A multi‐server aided proof of shared ownership scheme for secure deduplication in cloud
Authors: Xiong Jinbo , Zhang Yuanyuan , Lin Li , Shen Jian , Li Xuan , Lin Mingwei
Published: August 2017

Collaborative cloud applications have become the dominant application mode in the big data era. These applications usually generate plenty of cooperative files, which share their ownerships with all collaborative participants. Data deduplication is a promising solution to improve the storage efficiency and save the user expenditure. However, it remains an open issue on how to securely prove the shared ownerships for the shared files and address the attacks on account of using data deduplication. To tackle the above issue, in this paper, we introduce a novel concept of the Proof of Shared oWnership (PoSW) and construct a secure multi‐server‐aided PoSW (ms‐PoSW) scheme for securing client‐side deduplication for the shared files, which is based on the convergent encryption, secret sharing, and bloom filter. In the ms‐PoSW scheme, we employ a sharing convergent key to avoid the single point of failure, introduce the secret sharing algorithm to implement the shared ownership, and construct a novel interaction protocol between the shared owners and the cloud server to prove the shared ownership. Furthermore, a hybrid PoSW scheme is constructed to address the secure proof of hybrid cloud architectures. Finally, security analysis and performance evaluation show the security and efficiency of the proposed schemes.
Performance formula‐based optimal deployments of multilevel indices for service retrieval
Authors: Wu Yan , Xu Wei , Liu Lu , Miao Dejun
Published: August 2017

There are many different index structures for service repositories, such as sequential index, inverted index, and multilevel indices that include three deployments. Different service sets maybe have different characteristics that may affect performance from different aspects. For a given service set, which index structure is the most optimal one? To address these issues, this paper analyses five indexing models and proposes expectation of traversed service count to estimate performance of service retrieval. Based on these expectation formulas, an optimal deployment method can be identified to maximize efficiency of service retrieval. Our experiments first validate correctness of the proposed formulas and then validate the effective of the optimal method.
Trust separation on the Cray XC40 using PBS Pro
Authors: Clarke Sam
Published: August 2017

As the UK's national weather agency, the Met Office has a requirement to produce regular, timely weather forecasts. As a major centre for climate and weather research, it has a need to provide access to large‐scale supercomputing resources to users from within the organisation. It also provides a supercomputer facility for academic partners inside the UK, and to international collaborators. Each of these user categories has a different set of availability requirements and requires a different level of access. This paper describes the steps taken to create an HPC facility that separates these different requirements using soft partitions created by the batch system. We detail our initial experiences with cgroup containers and our use of custom PBS hooks to partition the Lustre name space. We summarise some of the problems observed during implementation, comment on the scalability of the solution and outline possible future enhancements.
Energetic Barriers to Interfacial Charge Transfer and Ion Movement in Perovskite Solar Cells
Authors: Sadollahkhani Azar , Liu Peng , Leandri Valentina , Safdari Majid , Zhang Wei , Gardner James M.
Published: August 2017

Highly efficient perovskite solar cells have been characterized by current‐density/voltage measurements in the dark at varied scan rates. The results were compared to the solar cells without a hole‐transporting layer to investigate the role of ultrathin hole‐transporting layers in solar‐cell function. The parameters of internal voltage, diode ideality factor, capacitive current, and capacitance were calculated from the current‐density/voltage response of the cells in the dark. The results show that the absence of the hole‐transporting layer can cause a large recombination current within the depletion region at the gold contact/perovskite interface, and thus affects the cell performance.
The predictive value of early maladaptive schemas in paranoid responses to social stress
Authors: Sundag Johanna , Ascone Leonie , Lincoln Tania M.
Published: August 2017

Background

Social stress and negatively valenced cognitive representations of the self (self‐schemas) play an important role in the formation of delusions. However, it has not been investigated whether and which self‐schemas explain paranoid responses to social stress. Building on the framework of schema theory, the aim of this study was thus to investigate whether more pronounced early maladaptive schemas (EMSs) were associated with increased paranoid ideation after a social stress induction in patients with persecutory delusions (PD).

Method

Patients with PD (n = 20) and healthy controls (n = 40) were assessed for EMSs with the Young Schema Questionnaire. They were then exposed to a social stress situation in which they were socially excluded in a Cyberball paradigm. Prior to and after the social stress induction, paranoid symptoms were assessed.

Results

Patients with PD responded with a stronger increase in paranoia and revealed a significantly higher EMS total score compared to the healthy controls. As expected, higher increases in paranoia following the social stress were accounted for by higher EMS total scores. Exploratory analyses showed that particularly the specific EMSs Defectiveness/Shame and Enmeshment/Undeveloped Self were associated with the increase in paranoia.

Conclusions

EMSs are associated with stress‐related symptom increases in patients with PD. It thus seems worthwhile to further investigate the relevance of specific schemas for paranoia. The findings also suggest that addressing EMSs in psychological treatment of patients with PD holds potential.
Benzoate Anion‐Intercalated Layered Cobalt Hydroxide Nanoarray: An Efficient Electrocatalyst for the Oxygen Evolution Reaction
Authors: Ge Ruixiang , Ren Xiang , Ji Xuqiang , Liu Zhiang , Du Gu , Asiri Abdullah M. , Sun Xuping , Chen Liang
Published: August 2017

Efficient oxygen evolution reaction (OER) catalysts are highly desired to improve the overall efficiency of electrochemical water splitting. We develop a benzoate anion‐intercalated layered cobalt hydroxide nanobelt array on nickel foam (benzoate‐Co(OH)2/NF) through a one‐pot hydrothermal process. As a 3 D electrode, benzoate‐Co(OH)2/NF with an expanded interlayer spacing (14.72 Å) drives a high OER catalytic current density of 50 mA cm−2 at an overpotential of 291 mV, outperforming its carbonate anion‐intercalated counterpart with a lower interlayer spacing of 8.81 Å (337 mV overpotential at 50 mA cm−2). Moreover, this benzoate‐Co(OH)2/NF can maintain its catalytic activity for 21 h.
Lanthanide DO3A‐Tropone Complexes: Efficient Dual MR/NIR Imaging Probes in Aqueous Medium
Authors: Hashami Zohreh , Martins Andre F. , Funk Alexander M. , Jordan Veronica Clavijo , Petoud Stéphane , Eliseeva Svetlana V. , Kovacs Zoltan
Published: August 2017

In this work, we describe a novel DOTA (1,4,7,10‐tetraazacyclododecane‐1,4,7,10‐tetraacetic acid) based ligand with a chromophoric tropone coordinating sidearm (ligand 1). Ln3+ complexes of 1 have one inner‐sphere water molecule. The r1 relaxivity of Gd1 is similar to that of the commercial Gd‐based MRI agents. The neutral O‐donor atom of the tropone moiety slows down the water exchange by a factor of 3 compared to that for GdDOTA. In addition, complexes Nd1 and Yb1 exhibit significant NIR emission in aqueous solutions, which indicates that the tropone unit is an efficient sensitizer for these Ln3+ ions. Therefore, this new ligand is a promising platform for the design of Ln3+‐based dual MR/optical imaging probes.
Immobilization of Candida antarctica Lipase B Onto ECR1030 Resin and its Application in the Synthesis of n‐3 PUFA‐Rich Triacylglycerols
Authors: Li Daoming , Wang Weifei , Liu Pengzhan , Xu Long , Faiza Muniba , Yang Bo , Wang Leyuan , Lan Dongming , Wang Yonghua
Published: August 2017

In this study, Candida antarctica lipase B (CALB) is immobilized onto ECR1030 resin and the obtained immobilized preparation is used for the synthesis of n‐3 polyunsaturated fatty acids (PUFA)‐rich triacylglycerols (TAG). The immobilization process is systematically studied. Under the optimized conditions, the immobilized preparation of ECR1030‐CALB with an esterification activity of 10 058 U g−1 is obtained, which is comparable with the commercially available Novozym 435. Confocal microscopy images showed that CALB diffused from the surface to the center of carrier during immobilization. The basic properties of ECR1030‐CALB is also investigated and it is found that the thermostability, acidic and alkaline stability, and organic solvent tolerance of ECR1030‐CALB are comparable with Novozym 435. Interestingly, ECR1030‐CALB showed significantly higher specificity toward EPA and DHA compared with Novozym 435, which made it suitable for the synthesis of n‐3 PUFA‐rich TAG. Overall, the prepared ECR1030‐CALB with excellent esterification activity, basic properties, and catalytic performance might be a promising alternative to commercial Novozym 435. Practical Applications: A previous study found that ECR1030 resin was a robust and promising carrier for the immobilization of CALB. However, the detailed immobilization conditions, the basic properties, and catalytic performance of the immobilized preparations using ECR1030 resin as carrier are still unknown. Consequently, knowledge of the above unknown information for the immobilization of CALB using ECR1030 resin as carrier is of great importance for their further practical applications in lipid chemistry.
Numerical exploration of thermal radiation and Biot number effects on the flow of a non‐Newtonian MHD Williamson fluid over a vertical convective surface
Authors: Amanulla Chota Hyder , Nagendra Nallagundla , Subba Rao Annasagaram , Anwar Bég Osman , Kadir Ali
Published: August 2017

A theoretical and computational study of the magnetohydrodynamic flow and free convection heat transfer in an electroconductive polymer on the external surface of a vertical plate under radial magnetic field is presented. The Biot number effects are considered at the vertical plate surface via modified boundary conditions. The Williamson viscoelastic model is employed which is representative of certain industrial polymers. The nondimensional, transformed boundary layer equations for momentum and energy are solved with the second‐order accurate implicit Keller box finite difference method under appropriate boundary conditions. Validation of the numerical solutions is achieved via benchmarking with earlier published results. The influence of Weissenberg number (ratio of the relaxation time of the fluid and time scale of the flow), magnetic body force parameter, stream‐wise variable, and Prandtl number on thermo fluid characteristics are studied graphically and via tables. A weak elevation in temperature accompanies increasing Weissenberg number, whereas a significant acceleration in the flow is computed near the vertical plate surface with increasing Weissenberg number. Nusselt number is reduced with increasing Weissenberg number. Skin friction and Nusselt number are both reduced with increasing magnetic field effect. The model is relevant to the simulation of magnetic polymer materials processing.
Application of high‐resolution NVD differencing schemes to the FTn finite volume method for radiative heat transfer
Authors: Guedri Kamel , Al‐Ghamdi Abdulmajeed Saeed , Oreijah Mowffaq
Published: August 2017

In this work, the STEP scheme and several schemes based on the normalized variable diagram (NVD), such as MINMOD, GAMMA, CLAM, NOTABLE, MUSCL, CUBISTA, SMART, WACEB, and VANOS schemes, are evaluated for solving the radiative transfer equation. Two‐dimensional and three‐dimensional rectangular enclosures containing transparent, emitting–absorbing, emitting–absorbing–scattering, or nonhomogeneous participating media are investigated using the modified FTn finite volume method. Although the NVD schemes are much more accurate than the STEP scheme, but they have more time‐consuming and require more iterations. Moreover, most of them often necessitate underrelaxation to ensure convergence. Results show that the MINMOD and GAMMA schemes are still much less accurate than other NVD schemes, but they converge the fastest of the NVD schemes, and do not require underrelaxation. Although the VANOS, WACEB, and SMART schemes give more accurate solutions, they are not competitive with other NVD schemes. However, the CLAM, NOTABLE, and CUBISTA schemes are relatively fast and accurate.
Experimental heat transfer behavior of graphite–water microfluid in a coiled agitated vessel
Authors: Sivashanmugam Palani , Mothilal Hariharan
Published: August 2017

Agitation is one of the widely used engineering operations in all of the chemical industries, which involves both material transport and heat transfer in the system. In order to conserve energy spent in heat transfer systems, enhancements to heating and cooling in industrial processes can be achieved by dispersing small‐sized particles having high thermal conductivity in a base fluid. This article reports an experimental study on the heat transfer characteristics of graphite–water microfluid in a coiled agitated vessel equipped with propeller and six bladed disc turbine impellers. The heat transfer coefficient for the graphite–water microfluid is found to be higher than that for the base fluid (water) and increased with higher volume concentrations of graphite and higher impeller speed. Comparison of the graphite–water microfluid and water is found to demonstrate a significant enhancement in the convective heat transfer coefficient. Empirical correlations for the calculation of Nusselt numbers are performed, and the calculated Nusselt number is found to be in good agreement with experimental values within ±10% deviation.
Reconsidering Procedural Consolidation for Multinational Corporate Groups in the Context of the Recast European Insolvency Regulation
Authors: Zhang Daoning
Published: August 2017

Procedural consolidation, as a solution to the rescue of insolvent multinational corporate groups (‘MCGs’), is said to be able to preserve group value for creditors. This article explores the desirability of procedural consolidation in the EU in the light of theories of corporate rescue law, cross‐border insolvency law, multinational enterprises and relevant EU cases with reference to the European Insolvency Regulation. It argues that, based on current cross‐border insolvency rules in the EU, there is an inherent difficulty for procedural consolidation in balancing the goal of preservation of group value and the goal of certainty. The article also considers the new ‘group procedural coordination proceedings’ offered by the Recast European Insolvency Regulation and argues that it may help to supplement the gap left by the procedural consolidation in the EU. Copyright © 2017 INSOL International and John Wiley & Sons, Ltd.
Viruses in cancers among the immunosuppressed
Authors: Arroyo Mühr Laila Sara , Bzhalava Zurab , Hortlund Maria , Lagheden Camilla , Nordqvist Kleppe Sara , Bzhalava Davit , Hultin Emilie , Dillner Joakim
Published: August 2017

Most cancer forms known to be caused by viruses are increased among the immunosuppressed, but several cancer forms without established viral etiology are also increased, notably nonmelanoma skin carcinoma (NMSC). We followed all 13,429 solid organ transplantation patients in Sweden for cancer occurrence after transplantation. We requested these tumor specimens and sequenced the first 89 specimens received (62 NMSCs, 27 other cancers). The sequences were analyzed for viruses based on two bioinformatics algorithms (paracel‐blast (sensitive for detection of known viruses) and hidden Markov model (HMM; sensitive for distantly related viruses)). Among the 62 NMSCs, the virus family detected in the largest proportion of specimens was Mimiviridae (9/62 NMSCs). The majority of the virus‐related reads belonged to Papillomaviridae. The HMM analysis identified 86 additional previously not described viral contigs related to 11 virus families, with reads related to Mimiviridae being the most common (detected in 28/62 NMSCs) with the most prevalent contig (Mimivirus SE906, 1937 bp) detected in 17/62 NMSCs. Among the 27 other cancers, viral sequences were detected in only 5 specimens by blast analysis, compared to in all 27 specimens by HMM (Mimiviridae, Poxviridae, Phycodnaviridae and virus‐related sequences yet unclassified to any family). 99% of the virus reads belonged to a single previously not described sequence (Mimivirus SE996, 911 bp). A multitude of viruses is readily detectable in specimens with cancers occurring among the immunosuppressed, with sequences related to Mimiviridae being the most prevalent. Further research would be needed to elucidate the biological significance of the viruses.
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective
Authors: Maxwell Peter I. , Popelier Paul L. A.
Published: August 2017

Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect the cause of theφandψtorsional preferences of three dipeptides (Gly, Val, and Ile). Repeating energy trends at each of the molecular, functional group, and atomic levels are observed across both (1) the three amino acids and (2) theφ/ψscans in Ramachandran plots. At the molecular level, it is surprisingly electrostatic destabilization that causes the high‐energy regions in the Ramachandran plot, not molecular steric hindrance (related to the intra‐atomic energy). At the functional group and atomic levels, the importance of key peptide atoms (Oi–1, Ci, Ni, Ni+1) and some sidechain hydrogen atoms (Hγ) are identified as responsible for the destabilization seen in the energetically disfavored Ramachandran regions. Consistently, the Oi–1atoms are particularly important for the explanation of dipeptide intrinsic behavior, where electrostatic and steric destabilization unusually complement one another. The findings suggest that, at least for these dipeptides, it is the peptide group atoms that dominate the intrinsic behavior, more so than the sidechain atoms. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
Loss of Hdac3 in osteoprogenitors increases bone expression of osteoprotegerin, improving systemic insulin sensitivity
Authors: McGee‐Lawrence Meghan E. , Pierce Jessica L. , Yu Kanglun , Culpepper Natasha R. , Bradley Elizabeth W. , Westendorf Jennifer J.
Published: August 2017

Type 2 diabetes is an emerging global health epidemic. Foundations for new therapies are arising from understanding interactions between body systems. Bone‐derived factors that reduce RANKL (receptor activator of NF‐kappa B ligand) signaling in the liver may prevent insulin resistance and the onset of type 2 diabetes. Here we demonstrate that deletion of the epigenetic regulator, Hdac3, in Osx1‐expressing osteoprogenitors prevents insulin resistance induced by high fat diet by increasing serum and skeletal gene expression levels of osteoprotegerin (Opg), a natural inhibitor of RANKL signaling. Removal of one Opg allele in mice lacking Hdac3 in Osx1+ osteoprogenitors increases the insulin resistance of the Hdac3‐deficient mice on a high fat diet. Thus, Hdac3‐depletion in osteoblasts increases expression of Opg, subsequently preserving insulin sensitivity. The Hdac inhibitor vorinostat also increased Opg transcription and histone acetylation of the Opg locus. These results define a new mechanism by which bone regulates systemic insulin sensitivity.
Taoist leadership and employee green behaviour: A cultural and philosophical microfoundation of sustainability
Authors: Xing Yijun , Starik Mark
Published: August 2017

Existing research shows that leadership behaviours can influence the proenvironment beliefs of employees and their green behaviours. However, the mechanisms that nurture the proenvironment attitudes of employees remain unclear. By juxtaposing Taoist philosophy and Aldo Leopold's land ethic, this paper explores how the former can theoretically advance the latter from a cultural and philosophical microfoundational perspective. Taoism, which treats human beings and the natural environment as components of an integral oneness, has important implications for both Taoist leadership behaviours and the management of sustainability. We posit that the attributions of Taoist leadership—rejection of domination, reverse thinking, and selflessness—can nurture employee proenvironment attitudes. Using the narratives of Chinese leaders and employees, our research empirically shows that the proenvironment attitudes and green behaviours of employees can be nurtured through Taoist leadership. Our paper contributes the field of sustainability management by suggesting Taoism as a cultural and philosophical microfoundation for sustainability.
Development of high spatial resolution rainfall data for Ghana
Authors: Aryee J. N. A. , Amekudzi L. K. , Quansah E. , Klutse N. A. B. , Atiah W. A. , Yorke C.
Published: August 2017

Various sectors of the country's economy – agriculture, health, energy, among others – largely depend on climate information, hence availability of quality climate data is very essential for climate‐impact studies in these sectors. In this paper, a monthly rainfall database (GMet v1.0) has been developed at a 0.5° × 0.5° spatial resolution, from 113 Ghana Meteorological Agency (GMet) gauge network distributed across the four agro‐ecological zones of Ghana, and spanning a 23‐year period (1990–2012). The datasets were first homogenized with quantile‐matching adjustments and thereafter, gridded at a spatial resolution of 0.5° × 0.5° using Minimum Surface Curvature with tensioning parameter, allowing for comprehensive spatial fields assessment on the developed dataset. Afterwards, point‐pixel validation was performed using GMet v1.0 against gauge data from stations that were earlier excluded due to large datagaps. This proved the reliability of GMet v1.0, with high and statistically significant correlations at 99% confidence level, and relatively low biases and rmse. Furthermore, GMet v1.0 was compared with GPCC and TRMM rainfall estimates, with both products found to adequately mimick GMet v1.0, with high correlations which are significant at 99% confidence level, low biases and rmse. In addition, the ratio of 90th – percentile provided fairly similar capture of extremes by both TRMM and GPCC, in relation to GMet v1.0. Finally, based on annual rainfall totals and monthly variability, k‐means cluster analysis was performed on GMet v1.0, which delineated the country into four distinct climatic zones. The developed rainfall data, when officially released, will be a useful product for climate impact and further rainfall validation studies in Ghana.
Changes in temporal distribution of precipitation in a Mediterranean area (Tuscany, Italy) 1955–2013
Authors: Bartolini Giorgio , Grifoni Daniele , Magno Ramona , Torrigiani Tommaso , Gozzini Bernardo
Published: August 2017

This study investigates changes in precipitation regimes in Tuscany (central Italy) over the 1955–2013 period, by using the precipitation concentration index (PCI) and rainfall amount. The PCI is a dimensionless indicator of the temporal concentration of the precipitation. Different statistical methods were applied over the whole period and two independent sub‐periods (1955–1984 and 1985–2013). A p‐value <0.05 was chosen as level of significance for all the statistical tests.

Main results, coming from 35 weather stations, did not show statistically significant trends of the PCI on annual basis and during winter. In spring and summer statistically significant increases were found, respectively, in two stations in northern Apennine (+1.6/50 years) and in four stations in central southern inner areas (+2.3/50 years). In autumn one station in northern Apennine showed a significant decrease (−1.9/50 years).

Sub‐periods analysis mainly showed higher values of PCI in the recent sub‐period on annual scale (statistically significant along the coast), in spring (significant in northwest and northern Apennine), in summer (significant in central southern inner areas) and during winter (not significant).

Considering the year‐to‐year variability of the annual PCI, statistically significant increasing trends were found in the northern part of Tuscany, while decreasing tendencies were observed in the southern one.

Concerning annual rainfall, six stations showed statistically significant decreases (−19%/50 years). On monthly basis, two stations exhibited significant decreasing trends in March and two in December (respectively −48% and −37%/50 years). Two significant decreases were observed in both June and July (respectively −53% and −63%/50 years). One station in northern coast showed instead a significant increase in September (+72%/50 years).

This investigation represents a further tile in the larger mosaic of analysis of climate change and its different impact on precipitation regime at regional level and supports studies concerning water management in the areas characterized by strong seasonality.
Mitigation translocation of red‐tailed hawks to reduce raptor–aircraft collisions
Authors: Pullins Craig K. , Guerrant Travis L. , Beckerman Scott F. , Washburn Brian E.
Published: August 2017

Translocation of problematic individual animals is commonly used to reduce human–wildlife conflicts, especially to reduce the presence or abundance of raptors within airport environments, where they pose a risk to safe aircraft operations. Although this method has strong public support, there have been no scientific evaluations of its efficacy or to determine which factors might influence the return of translocated birds to the airport. We conducted a study to determine which biological and logistical factors might influence the return of red‐tailed hawks (Buteo jamaicensis) translocated from Chicago's O'Hare International Airport (ORD) during 2010–2013. We live‐captured and translocated red‐tailed hawks various distances from the ORD airfield and monitored for returning birds. We found the odds of hawk return increased by 2.36 (95% CI = 0.99–5.70) times for older birds (>1 yr of age) relative to younger birds (≤ 1 yr of age). Odds of hawk return went up 4.10 (95% CI = 0.75–22.2) times when translocations were conducted during the breeding season relative to the non‐breeding season. The odds of hawk return increased 11.94 (95% CI = 3.29–43.38) times for each subsequent translocation event involving the same hawk. The cost of 1 translocation event to the release sites that were 81, 121, 181, and 204 km from ORD was $213, $284, $362, and $426, respectively. Management programs that use release sites 80 km from the airport minimize translocation events to include only younger birds during the non‐breeding season, and undertake only 1 translocation event for an individual hawk would increase program efficacy and greatly reduce program implementation costs. The decision matrix regarding the use of a raptor trapping and translocation program involves a variety of biological, logistical, economic, and sociopolitical variables. This study represents an important first step in providing a scientific foundation for informing such management decisions. This article is a U.S. Government work and is in the public domain in the USA.
Relationships Among Obesity, Type 2 Diabetes, and Plasma Cytokines in African American Women
Authors: Denis Gerald V. , Sebastiani Paola , Andrieu Guillaume , Tran Anna H. , Strissel Katherine J. , Lombardi Frank L. , Palmer Julie R.
Published: August 2017

Objective

The principal objective of this investigation was to identify novel cytokine associations with BMI and type 2 diabetes (T2D).

Methods

Cytokines were profiled from African American women with obesity who donated plasma to the Komen Tissue Bank. Multiplex bead arrays of analytes were used to quantify 88 cytokines and chemokines in association with clinical diagnoses of metabolic health. Regression models were generated after elimination of outliers.

Results

Among women with obesity, T2D was associated with breast adipocyte hypertrophy and with six plasma analytes, including four chemokines (chemokine [C‐C motif] ligand 2, chemokine [C‐C motif] ligand 16, chemokine [C‐X‐C motif] ligand 1, and chemokine [C‐X‐C motif] ligand 16) and two growth factors (interleukin 2 and epidermal growth factor). In addition, three analytes were associated with obesity independently of diabetes: interleukin 4, soluble CD40 ligand, and chemokine (C‐C motif) ligand 3.

Conclusions

Profiling of inflammatory cytokines combined with measures of BMI may produce a more personalized risk assessment for obesity‐associated disease in African American women.
The free radical scavenging activity of lespedezacoumestan toward ˙OH radical: A quantum chemical and computational kinetics study
Authors: Bayat Ahmad , Fattahi Alireza
Published: August 2017

The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron‐proton transfer (SET‐PT), and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment polarity.
Synthesis and properties of multifunctional thiol crosslinked gels containing disulfide bond in the network structure
Authors: Naga Naofumi , Moriyama Kazumasa , Furukawa Hidemitsu
Published: August 2017

Joint crosslinked gels containing disulfide linkage have been synthesized by oxidation reaction of multi‐functional thiol monomers, trimethylolpropane tris(3‐mercaptopropionate), tris‐[3‐mercaptopropionyloxy‐ethyl]‐isocyanurate, pentaerythritol tetrakis (3‐mercaptopropionate), and dipenta‐erythritol hexakis (3‐mercaptopropionate) in dimethyl sulfoxide (DMSO). Both the oxidation reactions with DMSO at 85 °C and Albright‐Goldman oxidation in the presence of acetic anhydride at 50 °C yielded the corresponding gels. The oxidation reaction with DMSO showed higher reaction conversion than that with Albright‐Goldman oxidation. Network structure of the gels was quantitatively characterized by means of a scanning microscopic light scattering. The reactions formed homogeneous network structure with about 0.5 nm of mesh in the gels. Mechanical properties of the obtained gels were investigated by compression test. Increasing of the crosslinking density with increasing of the monomer concentration, number of thiol group of the monomer or reaction conversion, raised Young's modulus, and breaking stress of the gels. Cogelation of the tri‐, tetra‐, of hexa‐thiol monomer and dithiol monomers yielded soft and flexible gels. Reduction of the disulfide bonds in the gels by dithiothreitol turned the gel into solution. Heating of the resulting solution induced the regelation by reforming of the disulfide bonds. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 3749–3756
Measuring 13C‐enriched CO2 in air with a cavity ring‐down spectroscopy gas analyser: Evaluation and calibration
Authors: Dickinson Dane , Bodé Samuel , Boeckx Pascal
Published: August 2017

Rationale

Cavity ring‐down spectroscopy (CRDS) is becoming increasingly popular for δ13C‐CO2 analysis of air. However, little is known about the effect of high 13C abundances on the performance of CRDS. Overlap between 12CO2 and 13CO2 spectral lines may adversely affect isotopic‐CO2 CRDS measurements of 13C‐enriched samples. Resolving this issue is important so that CRDS analysers can be used in CO2 flux studies involving 13C‐labelled tracers.

Methods

We tested a Picarro G2131‐i CRDS isotopic‐CO2 gas analyser with specialty gravimetric standards of widely varying 13C abundance (from natural to 20.1 atom%) and CO2 mole fraction (xCO2: <0.1 to 2116 ppm) in synthetic air. The presence of spectroscopic interference between 12CO2 and 13CO2 bands was assessed by analysing errors in measurements of the standards. A multi‐component calibration strategy was adopted, incorporating isotope ratio and mole fraction data to ensure accuracy and consistency in corrected values of δ13C‐CO2, x12CO2, and x13CO2.

Results

CRDS measurements of x13CO2 were found to be accurate throughout the tested range (<0.005 to 100 ppm). On the other hand, spectral cross‐talk in x12CO2 measurements of standards containing elevated levels of 13CO2 led to inaccuracy in x12CO2, total‐xCO2 (x12CO2 + x13CO2), and δ13C‐CO2 data. An empirical relationship for x12CO2 measurements that incorporated the 13C/12C isotope ratio (i.e. 13CO2/12CO2,
) as a secondary (non‐linear) variable was found to compensate for the perturbations, and enabled accurate instrument calibration for all CO2 compositions covered by our standard gases.

Conclusions

13C‐enrichement in CO2 leads to minor errors in CRDS measurements of x12CO2. We propose an empirical correction for measurements of 13C‐enriched CO2 in air by CRDS instruments such as the Picarro G2131‐i.
Control of bilateral teleoperators with time delays using only position measurements
Authors: Nuño Emmanuel , Arteaga‐Pérez Marco , Espinosa‐Pérez Gerardo
Published: August 2017

A major drawback in the control of bilateral teleoperators is time delays. The nature of the communication channel that interconnects the local and the remote manipulators imposes these delays, which can be time‐varying. Several commercially available robots do not incorporate velocity sensors, and velocities are usually estimated using dirty derivatives. In this paper, we are interested in the control of bilateral teleoperators with variable time delays and without requiring velocity measurements. The proposal makes use of a second‐order dynamical controller that backpropagates damping to the local and the remote manipulators. If sufficient damping is injected in the controller and under the common passivity assumption of the human operator and the environment, it is proved that position errors and velocities are bounded. Invoking Barbalat's lemma, when the human and the environment do not inject forces in the system, it is shown that position error and velocities globally asymptotically converge to zero. A simulation comparison with other two control techniques shows the performance of the novel proposal. Experimental results evidence the robustness of the proposed scheme to interconnecting time delays.