bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluating ARM HPC clusters for scientific workloads
Authors: Maqbool Jahanzeb , Oh Sangyoon , Fox Geoffrey C. 
Published: July 2015

SummaryThe power consumption of modern high‐performance computing (HPC) systems that are built using power hungry commodity servers is one of the major hurdles for achieving Exascale computation. Several efforts have been made by the HPC community to encourage the use of low‐powered system‐on‐chip (SoC) embedded processors in large‐scale HPC systems. These initiatives have successfully demonstrated the use of ARM SoCs in HPC systems, but there is still a need to analyze the viability of these systems for HPC platforms before a case can be made for Exascale computation. The major shortcomings of current ARM‐HPC evaluations include a lack of detailed insights about performance levels on distributed multicore systems and performance levels for benchmarking in large‐scale applications running on HPC. In this paper, we present a comprehensive evaluation of results that covers major aspects of server and HPC benchmarking for ARM‐based SoCs. For the experiments, we built an unconventional cluster of ARM Cortex‐A9s that is referred to as Weiser and ran single‐node benchmarks (STREAM, Sysbench, and PARSEC) and multi‐node scientific benchmarks (High‐performance Linpack (HPL), NASA Advanced Supercomputing (NAS) Parallel Benchmark, and Gadget‐2) in order to provide a baseline for performance limitations of the system. Based on the experimental results, we claim that the performance of ARM SoCs depends heavily on the memory bandwidth, network latency, application class, workload type, and support for compiler optimizations. During server‐based benchmarking, we observed that when performing memory intensive benchmarks for database transactions, x86 performed 12% better for multithreaded query processing. However, ARM performed four times better for performance to power ratios for a single core and 2.6 times better on four cores. We noticed that emulated double precision floating point in Java resulted in three to four times slower performance as compared with the performance in C for CPU‐bound benchmarks. Even though Intel x86 performed slightly better in computation‐oriented applications, ARM showed better scalability in I/O bound applications for shared memory benchmarks. We incorporated the support for ARM in the MPJ‐Express runtime and performed comparative analysis of two widely used message passing libraries. We obtained similar results for network bandwidth, large‐scale application scaling, floating‐point performance, and energy‐efficiency for clusters in message passing evaluations (NBP and Gadget 2 with MPJ‐Express and MPICH). Our findings can be used to evaluate the energy efficiency of ARM‐based clusters for server workloads and scientific workloads and to provide a guideline for building energy‐efficient HPC clusters. Copyright © 2015 John Wiley & Sons, Ltd.
The Impact of Resonance Stabilization on the Intramolecular Hydrogen‐Atom Shift Reactions of Hydrocarbon Radicals
Authors: Wang Kun , Villano Stephanie M. , Dean Anthony M. 
Published: July 2015

AbstractA series of intramolecular H‐atom shift reactions of both alkenyl and allylic radicals were investigated by using CBS‐QB3 electronic structure calculations. In the first set of reactions, an alkyl radical site was converted into an allylic radical site. In the second set, an allylic radical was converted into another allylic radical. The results are discussed in the context of a Benson‐type model to examine the impact of the transition‐state partial resonance stabilization on both the activation energies and the pre‐exponential factors. In most cases, the differences in the activation energies relative to those for the analogous alkyl radicals are primarily due to the barriers of the bimolecular reaction component of the activation energy. For the first set of reactions, there is additional entropy loss relative to the alkyl radical analogues. This additional loss of entropy may be smaller than some previous estimates. The pre‐exponential factors for the second set of reactions are generally similar to those of the analogous alkyl radical reactions (once the double bond in the transition state is accounted for).
Effect of Nitrogen Substitution in V2O3 on the Metal–Insulator Transition
Authors: Kumar Nitesh , Sreedhara M. B. , Kouser Summayya , Waghmare Umesh V. , Rao C. N. R. 
Published: July 2015

AbstractThe effect of N‐doping on the paramagnetic–antiferromagnetic transition associated with the metal–insulator (M–I) transition of V2O3 at 150 K has been studied in bulk samples as well as in nanosheets. The magnetic transition temperature of V2O3 is lowered to ∼120 K in the N‐doped samples. Electrical resistivity data also indicate a similar lowering of the M–I transition temperature. First‐principles DFT calculations reveal that anionic (N) substitution and the accompanying oxygen vacancies reduce the energy of the high‐temperature metallic corundum phase relative to the monoclinic one leading to the observed reduction in Nèel temperature. In the electronic structure of N‐substituted V2O3, a sub‐band of 2p states of trivalent anion (N) associated with its strong bond with the vanadium cation appears at the top of the band of O(2p) states, the 3d‐states of V being slightly higher in energy. Its band gap is thus due to crystal field splitting of the degenerate d‐orbitals of vanadium and superexchange interaction, which reduces notably (ΔEg=−0.4 eV) due to their hybridization with the 2p states of nitrogen. A weak magnetic moment arises in the monoclinic phase of N‐substituted V2O3 with O‐vacancies, with a moment of −1 μB/N localized on vanadium atoms in the vicinity of oxygen vacancies.
CdSe Quantum Dots and N719‐Dye Decorated Hierarchical TiO2 Nanorods for the Construction of Efficient Co‐Sensitized Solar Cells
Authors: Subramaniam Mohan Raj , Kumaresan Duraisamy 
Published: July 2015

AbstractThree‐dimensional hierarchical TiO2 nanorods (HTNs) decorated with the N719 dye and 3‐mercaptopropionic or oleic acid capped CdSe quantum dots (QDs) in photoanodes for the construction of TiO2 nanorod‐based efficient co‐sensitized solar cells are reported. These HTN co‐sensitized solar cells showed a maximum power‐conversion efficiency of 3.93 %, and a higher open‐circuit voltage and fill factor for the photoanode with 3‐mercaptopropionic acid capped CdSe QDs due to the strong electronic interactions between CdSe QDs, N719 dye and HTNs, and the superior light‐harvesting features of the HTNs. An electrochemical impedance analysis indicated that the superior charge‐collection efficiency and electron diffusion length of the CdSe QD‐coated HTNs improved the photovoltaic performance of these HTN co‐sensitized solar cells.
CdSeTe@CdS@ZnS Quantum‐Dot‐Sensitized Macroporous Tio2 Film: A Multisignal‐Amplified Photoelectrochemical Platform
Authors: Zhou Shiwei , Wang Yingying , Zhao Ming , Jiang Li‐Ping , Zhu Jun‐Jie 
Published: July 2015

AbstractA macroporous TiO2 film (M‐TiO2), which was prepared by burning off the polystyrene microsphere (PS) template from a PS/TiO2 composite film, can provide a large active surface, improve electron‐transport performance, and increase the photocurrent. Furthermore, core–shell–shell CdSeTe@CdS@ZnS quantum dots (QDs) were introduced to sensitize the M‐TiO2 film, which can efficiently broaden the absorption spectra range, separate and transfer charge carriers, reduce recombination loss, and improve photovoltaic response, with a sensitization shell of CdS and a passivation shell of ZnS. A multisignal‐amplified photoelectrochemical platform was fabricated by further modifying this film with a combination of biotin–DEVD–peptide (Biotin–Gly–Asp–Gly–Asp–Glu–Val–Asp–Gly–Cys) (which is specifically cleaved by caspase‐3) and streptavidin‐labeled alkaline phosphatase (SA‐ALP). Under the enzymatic catalysis of ALP with the substrate 2‐phospho‐L‐ascorbic acid trisodium salt (AAP), ascorbic acid (AA) was generated as a better electron donor, leading to increased photocurrent output. The activity of caspase‐3, which depends on the amount of residual peptide on the electrode, was inversely proportional to the amount of AA. By monitoring the variation of photocurrent caused by AA, caspase‐3 activity and the therapeutic effect of nilotinib (a special medicine of chronic myeloid leukemia, CML) were indirectly detected and evaluated. The photoelectrochemical platform can be used as a potential evaluation system for monitoring caspase‐3 activity and drug effects.
Material Clocking by Silica Nanoparticle Precipitation in Solution Phase that is Tunable by Organic Molecules
Authors: Miyagawa Masamichi , Yamaguchi Masahiko 
Published: July 2015

AbstractMaterial clocking is an important biological phenomenon through which the structure of a material changes sharply with time after activation. A suspension of silica (P)‐nanoparticles in the presence of organic molecules in solution exhibits such a material clocking phenomenon during delayed precipitation with high accuracy and precision. A mixture of ethynylhelicene (P)‐pentamer and silica (P)‐nanoparticles with an average diameter of 70 nm grafted with (P)‐helicene in trifluoromethylbenzene is sonicated for activation and dispersion. The (P)‐nanoparticles start to precipitate after 3 h of settling at 25 °C and precipitate completely after 4 h. UV/Vis, CD, and DLS analyses of the process show no change during the initial 3 h, but then an abrupt stair‐shaped kinetic change occurs with concomitant precipitation and removal of the (P)‐pentamer from the solution phase. The delay in the precipitation can be tuned by the structure of molecules added to the (P)‐nanoparticle suspension.
Crystal structure, spectroscopic studies and non‐linear optical properties of 2‐amino‐3‐nitropyridinium trichloroacetate
Authors: Song Cheng , Zhou Yuelan , Sun Zhihua , Chen Tianliang , Zhang Shuquan , Luo Junhua 
Published: July 2015

A new quadratic nonlinear optical crystal, 2‐amino‐3‐nitropyridinium trichloroacetate (2A3NPTCA), was synthesized and the single crystals were grown by slow evaporation method at room temperature. Single crystal X‐ray diffraction and powder X‐ray diffraction experiments were carried out in order to confirm the structure and crystalline nature of 2A3NPTCA crystal. The chemical bonding and various functional groups present in the 2A3NPTCA were identified from FT‐IR spectrum. The UV–visible–NIR transmission spectrum shows that it is suitable for frequency‐converting in the wavelength region of 431–1200 nm. Thermogravimetric (TG) and differential thermal analysis (DTA) were carried out to characterize the thermal behaviors of the grown crystals. Kurtz and Perry powder method for second harmonic generation (SHG) measurements demonstrate that 2A3NPTCA is a phase matching material and its nonlinear optical efficiency is two times that of KDP. All the above results suggest that 2A3NPTCA is a potential candidate of NLO material.
Li‐Metal‐Free Prelithiation of Si‐Based Negative Electrodes for Full Li‐Ion Batteries
Authors: Zhou Haitao , Wang Xuehang , Chen De 
Published: July 2015

AbstractMost of the high‐capacity positive‐electrode materials [for example, S, O2 (air), and MOx (M: V, Mn, Fe, etc.)] are Li‐deficient and require the use of a Li‐metal electrode or prelithiation. Herein, we report a novel electrolytic cell in which the Si electrode can be prelithiated in a well‐controlled manner from Li‐containing aqueous solution in a Li‐metal‐free way. MnOx/Si and S/Si Li‐ion full cells were assembled by using the prelithiated Si negative electrodes, which resulted in high specific energies of 349 and 732 Wh kg−1, respectively. The MnOx/Si full cell still retains 138 Wh kg−1 even at a high specific power of 1710 W kg−1. This is the first report of a whole process of making a full Li‐ion battery with both Li‐deficient electrodes without the use of Li metal as the Li source. This novel prelithiation process, with high controllability, no short circuiting, and an abundant Li source, is expected to contribute significantly to the development of safe, green, and powerful Li‐ion batteries.
Gas Transfer Controls Carbon Limitation During Biomass Production by Marine Microalgae
Authors: Tamburic Bojan , Evenhuis Christian R. , Suggett David J. , Larkum Anthony W. D. , Raven John A. , Ralph Peter J. 
Published: July 2015

AbstractThis study presents the first in‐depth analysis of CO2 limitation on the biomass productivity of the biofuel candidate marine microalga Nannochloropsis oculata. Net photosynthesis decreased by 60 % from 125 to 50 μmol L−1 h−1 over a 12 h light cycle as a direct result of carbon limitation. Continuous dissolved O2 and pH measurements were used to develop a detailed diurnal mechanism for the interaction between photosynthesis, gas exchange and carbonate chemistry in the photo‐bioreactor. Gas exchange determined the degree of carbon limitation experienced by the algae. Carbon limitation was confirmed by delivering more CO2, which increased net photosynthesis back to its steady‐state maximum. This study highlights the importance of maintaining replete carbon concentrations in photo‐bioreactors and other culturing facilities, either by constant pH operation or preferably by designing a feedback loop based on the dissolved O2 concentration.
Fade to Green: A Biodegradable Stack of Microbial Fuel Cells
Authors: Winfield Jonathan , Chambers Lily D. , Rossiter Jonathan , Stinchcombe Andrew , Walter X. Alexis , Greenman John , Ieropoulos Ioannis 
Published: July 2015

AbstractThe focus of this study is the development of biodegradable microbial fuel cells (MFCs) able to produce useful power. Reactors with an 8 mL chamber volume were designed using all biodegradable products: polylactic acid for the frames, natural rubber as the cation‐exchange membrane and egg‐based, open‐to‐air cathodes coated with a lanolin gas diffusion layer. Forty MFCs were operated in various configurations. When fed with urine, the biodegradable stack was able to power appliances and was still operational after six months. One useful application for this truly sustainable MFC technology includes onboard power supplies for biodegradable robotic systems. After operation in remote ecological locations, these could degrade harmlessly into the surroundings to leave no trace when the mission is complete.
Selective Deposition of Insulating Metal Oxide in Perovskite Solar Cells with Enhanced Device Performance
Authors: Yue Youfeng , Yang Xudong , Wu Yongzhen , Salim Noviana Tjitra , Islam Ashraful , Noda Takeshi , Han Liyuan 
Published: July 2015

AbstractWe report a simple methodology for the selective deposition of an insulating layer on the nanoparticulate TiO2 (np‐TiO2) mesoporous layer of perovskite solar cells. The deposited MgO insulating layer mainly covered the bottom part of the np‐TiO2 layer with less coverage at the top. The so‐called quasi‐top‐open structure is introduced to act as an efficient hole‐blocking layer to prevent charge recombination at the physical contact of the transparent conducting oxide with the perovskite. This leads to an open‐circuit voltage higher than that of the reference cell with a compact TiO2 hole‐blocking layer. Moreover, such a quasi‐top‐open structure can facilitate the electron injection from perovskite into the np‐TiO2 mesoporous layer and improve the spectral response at longer wavelength because of the less covered insulating layer at the top. This work provides an alternative way to fabricate perovskite solar cells without the need to use a conventional compact TiO2 layer.
Enhanced Performance of “Flower‐like” Li4Ti5O12 Motifs as Anode Materials for High‐Rate Lithium‐Ion Batteries
Authors: Wang Lei , Zhang Yiman , Scofield Megan E. , Yue Shiyu , McBean Coray , Marschilok Amy C. , Takeuchi Kenneth J. , Takeuchi Esther S. , Wong Stanislaus S. 
Published: July 2015

Abstract“Flower‐like” motifs of Li4Ti5O12 were synthesized by using a facile and large‐scale hydrothermal process involving unique Ti foil precursors followed by a short, relatively low‐temperature calcination in air. Moreover, a detailed time‐dependent growth mechanism and a reasonable reaction scheme were proposed to clearly illustrate and highlight the structural evolution and subsequent formation of this material. Specifically, the resulting “flower‐like” Li4Ti5O12 microspheres consisting of thin nanosheets provide for an enhanced surface area and a reduced lithium‐ion diffusion distance. The high surface areas of the exposed roughened, thin petal‐like component nanosheets are beneficial for the interaction of the electrolyte with Li4Ti5O12, which thereby ultimately provides for improved high‐rate performance and favorable charge/discharge dynamics. Electrochemical studies of the as‐prepared nanostructured Li4Ti5O12 clearly revealed their promising potential as an enhanced anode material for lithium‐ion batteries, as they present both excellent rate capabilities (delivering 148, 141, 137, 123, and 60 mAh g−1 under discharge rates of 0.2, 10, 20, 50, and 100 C, at cycles of 50, 55, 60, 65, and 70, respectively) and stable cycling performance (exhibiting a capacity retention of ≈97 % from cycles 10–100, under a discharge rate of 0.2 C, and an impressive capacity retention of ≈87 % by using a more rigorous discharge rate of 20 C from cycles 101–300).
Multitarget fluorescence in situ hybridization assay for the detection of lung cancer in bronchial cytology specimens
Authors: Zhai Jing 
Published: July 2015

BackgroundRoutine bronchial cytology is an important diagnostic tool in suspected lung cancer. The purpose of this study is to evaluate the performance of LAVysion FISH assay over routine cytology for the detection of malignant bronchial cytology specimens.MethodsForty six patients who underwent bronchoscopic examination in a period of 6 months were included. Bronchial brushing and/or washing specimens were accompanied by concurrent endobronchial biopsy and/or FNA, which were used as gold standard for diagnosis. The smears for FISH assay were made from the discarded residual fluid after being processed for routine cytology.ResultsTwenty seven of the 46 patients were diagnosed of malignancy. For bronchial brushing specimens, the sensitivity of routine cytology and FISH for the detection of malignancy was 18% (3/17) and 35% (6/17) respectively (p = 0.08); the specificity of routine cytology and FISH was the same, 80% (8/10). For bronchial washing specimens, the sensitivity of routine cytology and FISH for the detection of malignancy was 8% (2/24) and 29% (7/24) respectively (p = 0.01); the specificity of routine cytology and FISH was the same, 94% (16/17).ConclusionsOur data shows that routine bronchial cytology appears to have a very low sensitivity for the detection of malignancy. FISH assay appears to increase the sensitivity for the detection of malignancy, but does not appear to improve it to a desirable level. A larger prospective study is necessary to further evaluate the role of FISH assay in the detection of malignancy in bronchial cytology specimens. Diagn. Cytopathol. 2015;43:819–824. © 2015 Wiley Periodicals, Inc.
Easily Vaporizable Ionic Liquids – No Contradiction!
Authors: Köckerling Martin , Peppel Tim , Thiele Philipp , Verevkin Sergey P. , Emel'yanenko Vladimir N. , Samarov Artemiy A. , Ruth Wolfgang 
Published: July 2015

AbstractIt was a big surprise to see crystals of an ionic liquid (IL) forming by sublimation at room temperature. ILs are generally accepted to have negligible vapour pressures at elevated temperatures, making their sublimation or distillation very difficult. ILs that sublime easily contain silylimidazolium‐based cations. In order to establish the details of the unusual behaviour of this subclass of ILs, a combined spectroscopic, X‐ray crystallographic, physicochemical and theoretical characterization was performed. The results are compared with those of other easily vaporizable compounds, like ammonium chloride and naphthalene. The single‐crystal X‐ray structure analysis of one of these compounds, N‐methyl‐N′‐dimethyl(phenyl)silylimidazolium chloride (monoclinic, C2/c), clearly shows the existence of isolated ions, demonstrating that the compound is an ionic liquid.
Synthesis and Characterization of GaIII, InIII and LuIII Complexes of a Set of dtpa Bis‐Amide Ligands
Authors: Greiser Julia , Hagemann Tino , Niksch Tobias , Traber Philipp , Kupfer Stephan , Gräfe Stefanie , Görls Helmar , Weigand Wolfgang , Freesmeyer Martin 
Published: July 2015

AbstractThe synthesis and characterization of five new diethylenetriaminepentaacetic acid (dtpa) ligands, (dtpa)‐N,N″‐bis(alkoxyphenylamide), and their complexation with GaIII, InIII and LuIII are reported. The procedures for the synthesis of all complexes in aqueous media are described as well as a synthetic pathway for the preparation of GaIII complexes in chloroform. All substances were characterized by NMR spectroscopy, mass spectrometry, elemental analysis and HPLC. Single‐crystal structure analysis was performed where applicable, which revealed the presence of hepta‐ and octa‐coordinated isomers for InIII complexes and a nine‐fold coordination of LuIII ions in the solid state. Additional NMR experiments suggested a hepta‐coordinated InIII species in solution, whereas the GaIII complexes appear to be hexa‐coordinated and the LuIII complexes to be octa‐coordinated. Both NMR and HPLC studies indicated the presence of a single isomer in every complex.
Key Considerations for Sensing FeII and FeIII in Aqueous Media
Authors: Burdette Shawn C. 
Published: July 2015

AbstractRecently Ghosh et al. reported on the fluorescent response of commercially available N‐(2‐aminoethyl)naphthalen‐1‐amine toward FeII, FeIII, and HgII (K. Ghosh, S. Rathi, P. Gupta, P. Vashisth, V. Pruthi, Eur. J. Inorg. Chem. 2015, 311). The authors conclude that metal binding to the diamine chelator leads to chelation‐induced quenching; however, the experimental protocols are incompatible with the aqueous chemistry of FeIII, which precludes this interpretation of the data.
Water‐Soluble Palladium(II) Sulfonated Thiosemicarbazone Complexes: Facile Synthesis and Preliminary Catalytic Studies in the Suzuki–Miyaura Cross‐Coupling Reaction in Water
Authors: Matsinha Leah C. , Mao Jincheng , Mapolie Selwyn F. , Smith Gregory S. 
Published: July 2015

AbstractA series of mono‐ and binuclear sulfonated thiosemicarbazone PdII complexes have been synthesised and characterised using nuclear magnetic resonance spectroscopy, infrared spectroscopy, electrospray ionisation mass spectrometry and elemental analysis. The complexes display excellent water‐solubility at room temperature and in addition, 1H and 31P{1H} NMR spectroscopic experiments reveal that the mononuclear complex 4 is very stable in water at 70 °C. Consequently, preliminary catalytic experiments show the water‐soluble complexes to be efficient catalyst precursors in the Suzuki–Miyaura cross‐coupling reaction in water. No evidence of homo‐coupling was observed and the water‐soluble complexes demonstrated versatility in coupling substrates containing various functional groups.