bluuebunny/crossref_metadata_2025_split huggingface dataset:
Combining existing numerical models with data assimilation using weighted least‐squares finite element methods
Authors: Rajaraman Prathish K. , Manteuffel T. A. , Belohlavek M. , Heys Jeffrey J. 
Published: March 2016

SummaryA new approach has been developed for combining and enhancing the results from an existing computational fluid dynamics model with experimental data using the weighted least‐squares finite element method (WLSFEM). Development of the approach was motivated by the existence of both limited experimental blood velocity in the left ventricle and inexact numerical models of the same flow. Limitations of the experimental data include measurement noise and having data only along a two‐dimensional plane. Most numerical modeling approaches do not provide the flexibility to assimilate noisy experimental data. We previously developed an approach that could assimilate experimental data into the process of numerically solving the Navier–Stokes equations, but the approach was limited because it required the use of specific finite element methods for solving all model equations and did not support alternative numerical approximation methods. The new approach presented here allows virtually any numerical method to be used for approximately solving the Navier–Stokes equations, and then the WLSFEM is used to combine the experimental data with the numerical solution of the model equations in a final step. The approach dynamically adjusts the influence of the experimental data on the numerical solution so that more accurate data are more closely matched by the final solution and less accurate data are not closely matched. The new approach is demonstrated on different test problems and provides significantly reduced computational costs compared with many previous methods for data assimilation. Copyright © 2016 John Wiley & Sons, Ltd.
Hybrid Film from Nickel Oxide and Oxygenated Carbon Nanotube as Flexible Electrodes for Pseudocapacitors
Authors: Wu Zhong , Li Lin , Huang Xiao‐lei , Zhang Xin‐bo , Yan Jun‐min 
Published: March 2016

AbstractNanomaterials based on nickel oxide (NiO) have been proposed as one of most promising electrode materials for high‐performance supercapacitors. However, their limited electrical conductivity leads to low specific capacitance and unsatisfactory cycling stability. In addition, traditional electrode preparation affects their electrochemical performances. Here, we develop a facile and effective strategy to fabricate hybrid films from NiO and oxygenated carbon nanotubes (OCNT) by filtration. The hybrid film is directly used for electrodes in electrochemical investigations and reveals superior electrochemical properties. By optimizing the ratio of two species; the as‐obtained hybrid film electrode exhibits a high specific capacitance, good rate capability and considerable energy density. The superiority can be contributed to the synergistic effect of two species.
The Antiferromagnetic Spin Coupling in Non‐Kekulé Acenes—Impressive Polyradical Character Revealed by High‐Level Multireference Methods
Authors: Vazdar Mario , Eckert‐Maksić Mirjana , Lischka Hans 
Published: March 2016

AbstractComplete active space (CASSCF) and multireference (MR‐CISD(Q) and MR‐AQCC) calculations were performed for non‐Kekulé analogues of acenes, dimethylenepolycyclobutadienes, with lengths of up to eight cyclobutadiene (CBD) units. Multireference calculations predict that the most stable energy state of the system is either triplet (if there is an odd number of CBD units) or singlet (if there is an even number of CBD units) due to antiferromagnetic spin coupling, which thus violates Hund's rule in larger molecules. We also show an impressive polyradical character in the system that increases with the size of the molecule, as witnessed by more than eleven unpaired electrons in the singlet state of the molecule with eight CBD units. Together with the small energy gap between singlet and higher multiplicity energy states even above the triplet state, this demonstrates the exceptional polyradical properties of these π‐conjugated oligomeric chains.
Employing Theories Far beyond Their Limits—The Case of the (Boguer‐) Beer–Lambert Law
Authors: Mayerhöfer Thomas G. , Mutschke Harald , Popp Jürgen 
Published: March 2016

AbstractFor spectroscopists, the (Bouguer‐)Beer–Lambert law is unquestionably an essential principle, since it is inseparably linked with one of the most important quantities in spectroscopy, the absorbance. In spite of its importance, a quantitative discussion of the legitimacy of relating the transmittance, the quantity that is usually measured, to the absorbance by assuming a logarithmic relation between both quantities cannot be found in literature. In this contribution, we quantitatively discuss, based on examples, the errors that can be introduced by disregarding the exact solution based on Maxwell's equations and show that these errors can easily exceed one order of magnitude. We also re‐derive the Beer–Lambert law, thereby providing guidance as how to convert transmittance into absorbance properly.
Thermochemistry and Kinetic Analysis of the Unimolecular Oxiranyl Radical Dissociation Reaction: A Theoretical Study
Authors: Wang Heng , Bozzelli Joseph W. 
Published: March 2016

AbstractOxirane structures are important in organic synthesis, and they are important initial products in the oxidation reactions of alkyl radicals. The thermochemical properties (enthalpy of formation, entropy, and heat capacity) for the reaction steps of the unimolecular oxiranyl radical dissociation reaction are determined and compared with the available literature. The overall ring opening and subsequent steps involve four types of reactions: β‐scission ring opening, intramolecular hydrogen transfer, β‐scission hydrogen elimination, and β‐scission methyl radical elimination. The enthalpies of formation of the transition states are determined and evaluated using six popular Density Functional Theory (DFT) calculation methods (B3LYP, B2PLYP, M06, M06‐2X, ωB97X, ωB97XD), each combined with three different basis sets. The DFT enthalpy values are compared with five composite calculation methods (G3, G4, CBS‐QB3, CBS‐APNO, W1U), and by CCSD(T)/aug‐cc‐pVTZ. Kinetic parameters are determined versus pressure and temperature for the unimolecular dissociation pathways of an oxiranyl radical, which include the chemical activation reactions of the ring‐opened oxiranyl radical relative to the ring‐opening barrier. Multifrequency quantum Rice Ramsperger Kassel (QRRK) analysis is used to determine k(E) with master equation analysis for falloff. The major overall reaction pathway at lower combustion temperatures is oxiranyl radical dissociation to a methyl radical and carbon monoxide. Oxiranyl radical dissociation to a ketene and hydrogen atom is the key reaction path above 700 K.
The (6–4) Dimeric Lesion as a DNA Photosensitizer
Authors: Vendrell‐Criado Victoria , Rodríguez‐Muñiz Gemma M. , Lhiaubet‐Vallet Virginie , Cuquerella M. Consuelo , Miranda Miguel A. 
Published: March 2016

AbstractBased on our previous investigations into the photophysical properties of the 5‐methyl‐2‐pyrimidone (Pyo) chromophore, we now extend our studies to the photobehavior of the dimeric (6–4) thymine photoproducts (6–4 PP) to evaluate their capability to act as instrinsic DNA photosensitizers. The lesion presents significant absorption in the UVB/UVA region, weak fluorescence emission, a singlet‐excited‐state energy of approximately 351 kJ mol−1, and a triplet‐excited‐state energy of 297 kJ mol−1. Its triplet transient absorption has a maximum at 420–440 nm, a lifetime of around 7 μs, and a high formation quantum yield, ΦISC=0.86. This species is efficiently quenched by thymidine. Its DNA photosensitizing properties are demonstrated by a series of experiments run on a pBR322 plasmid. The lesion photoinduces both single‐strand breaks and the formation of cyclobutane thymine dimers. Altogether, these results show that, the substitution of the pyrimidone ring at C4 by a 5‐hydroxy‐5,6‐dihydrothymine does not cancel out the photosensitization properties of the chromophore.
Regeneration of Aqueous Periodate Solutions by Ozone Treatment: A Sustainable Approach for Dialdehyde Cellulose Production
Authors: Koprivica Slavica , Siller Martin , Hosoya Takashi , Roggenstein Walter , Rosenau Thomas , Potthast Antje 
Published: March 2016

AbstractA method for easy and fast regeneration of aqueous periodate solutions from dialdehyde cellulose (DAC) production by ozone treatment is presented, along with a direct and reliable simultaneous quantification of iodate and periodate by reversed‐phase HPLC. The influence of iodate and ozone concentration, solution pH, and reaction time on the regeneration efficiency was studied, as well as the reaction kinetics. Regeneration of spent periodate solutions by ozone was successfully performed in alkaline medium, which favors the formation of free .OH radicals, as supported by the addition of radical scavengers and quantum mechanical calculations. At pH 13 and an ozone concentration of approximately 150 mg L−1, periodate was completely regenerated from a 100 mm solution of iodate within 1 h at room temperature. A cyclic process of cellulose oxidation and subsequent regeneration of spent periodate with 90 % efficiency has been developed. So far, commercial applications of DAC have been hampered by difficulties in reusing the costly periodate. This work overcomes this hurdle and presents a highly efficient, clean, and low‐cost protocol for the preparation of DAC with integrated periodate recycling, with the possibility of scaling the process up.
Hybrid modulation scheme for dual active bridge converter that employs the triangular modulation and the single phase shift modulation
Authors: Yao Yunpeng , Xu Shen , Sun Weifeng , Lu Shengli 
Published: March 2016

SummaryIn order to efficiently control the power flow between the photovoltaic (PV) panel, the battery, and the load, the dual active bridge converter can be used as an interface. In the PV system, the voltage variation ranges of the PV panel and the battery are relatively large. Therefore, a hybrid modulation scheme is proposed in this paper to enhance the overall efficiency of the dual active bridge converter. When a 60 V battery is used, the proposed modulation makes the PV panel working from 20 to 100 V with an efficiency from 64% to 98%. Moreover, a small signal model is built to analyze the stability of the hybrid modulation scheme. Furthermore, a method to stabilize the transition process of the hybrid modulation scheme is given. A 1200 W prototype is made to verify the validity of the hybrid modulation. Copyright © 2016 John Wiley & Sons, Ltd.
Automation for clinical CD4 T‐cell enumeration, a desirable tool in the hands of skilled operators
Authors: Diallo T. O. , Bergeron M. , Seely P. , Yang X. , Ding T. , Plews M. , Sandstrom P. , Ball T. B. , Meyers A. F. A. 
Published: March 2016

BackgroundAutomation in HIV clinical flow cytometry when appropriately applied brings considerable standardisation benefits. The Canadian Immunology Quality Assessment Program (CIQAP) detected situations where operators did not manually override automated software in the event of improper output on the Epics XL and FC500 CD4 immunophenotyping platforms. The automated gating algorithm identifies lymphocytes using a double gate strategy based on CD45 × side scatter (SS) gating and a light scatter FS × SS gate known to fail with sub optimal specimens.MethodTo generate correct interpretation and results CIQAP introduced a simple protocol modification, bypassing the light scatter gate to include all cells characterized by the CD45 gate. Seventeen problem cases were reanalysed for both absolute and relative T‐cell subsets accuracy and compared to the CIQAP group mean values. Results were found to be associated with the percentage of lymphocytes excluded by the automated light scatter gate.ResultsThe modified manual protocol resolved poor performance in 14 instances out of 17 problem cases. It was found to improve accuracy when the light scatter gate excluded greater than 5% of the cells. The remaining three cases had a lymphocyte recovery of greater than 94.6% in the original automated analysis.ConclusionThere is a risk in relying solely on automated gating procedures when using the Epics XL and FC500 CD4 immunophenotyping platforms. Laboratory managers have the responsibility to intervene when required. EQA providers are equally responsible to alert the clinical laboratories of the need to update operator training to deal with stressed specimens. © 2016 International Clinical Cytometry Society
Standardized terminology and nomenclature for respiratory cytology: The Papanicolaou Society of Cytopathology guidelines
Authors: Layfield Lester J. , Baloch Zubair , Elsheikh Tarik , Litzky Leslie , Rektman Natasha , Travis William D. , Zakowski Maureen , Zarka Matthew , Geisinger Kim 
Published: March 2016

BackgroundThe Papanicolaou Society of Cytopathology has developed a set of guidelines for respiratory cytology including indications for cytologic testing, techniques for cytologic sampling, terminology and nomenclature for respiratory diseases, ancillary testing, and recommendations for postcytologic diagnosis follow‐up and management.MethodsAll documents are based on the expertise of the authors, an extensive literature review and discussions of the draft documents at national and international meetings over a 12‐month period. This document selectively presents the results of these discussions and reports a proposed standardized terminology scheme for respiratory cytology that correlates cytologic diagnosis with biologic behavior and patient management.ResultsThe classification and terminology scheme recommends a six‐tiered system composed of: nondiagnostic, negative, atypical, neoplastic (benign and neoplasms of low malignant potential), suspicious, and positive for malignancy.ConclusionThe scheme recommends statements on specimen adequacy followed by the major classification category and then a subclassification and/or comments section. Each of the six main diagnostic categories is associated with an estimated risk of malignancy. Subsequent documents will propose ancillary testing recommendations, techniques for cytologic sampling, indications for cytologic study and postcytologic diagnosis management and follow‐up recommendations. Diagn. Cytopathol. 2016;44:399–409. © 2016 Wiley Periodicals, Inc.
Stress reactivity speeds basic encoding processes in infants
Authors: de Barbaro Kaya , Clackson Kaili , Wass Sam 
Published: March 2016

ABSTRACTAcute stress attenuates frontal lobe functioning and increases distractibility while enhancing subcortical processes in both human and nonhuman animals (reviewed by Arnsten [2009] Nature Reviews Neuroscience, 10(6):410–422). To date however these relations have not been examined for their potential effects in developing populations. Here, we examined the relationship between stress reactivity (infants' heart rate response to watching videos of another child crying) and infant performance on measures of looking duration and visual recognition memory. Our findings indicate that infants with increased stress reactivity showed shorter look durations and more novelty preference. Thus, stress appears to lead to a faster, more stimulus‐ready attentional profile in infants. Additional work is required to assess potential negative consequences of stimulus‐responsivity, such as decreased focus or distractibility. © 2016 Wiley Periodicals, Inc. Dev Psychobiol 58: 546–555, 2016.
DNA barcoding and evaluation of genetic diversity in Cyprinidae fish in the midstream of the Yangtze River
Authors: Shen Yanjun , Guan Lihong , Wang Dengqiang , Gan Xiaoni 
Published: March 2016

AbstractThe Yangtze River is the longest river in China and is divided into upstream and mid‐downstream regions by the Three Gorges (the natural barriers of the Yangtze River), resulting in a complex distribution of fish. Dramatic changes to habitat environments may ultimately threaten fish survival; thus, it is necessary to evaluate the genetic diversity and propose protective measures. Species identification is the most significant task in many fields of biological research and in conservation efforts. DNA barcoding, which constitutes the analysis of a short fragment of the mitochondrial cytochrome c oxidase subunit I (COI) sequence, has been widely used for species identification. In this study, we collected 561 COI barcode sequences from 35 fish from the midstream of the Yangtze River. The intraspecific distances of all species were below 2% (with the exception of Acheilognathus macropterus and Hemibarbus maculatus). Nevertheless, all species could be unambiguously identified from the trees, barcoding gaps and taxonomic resolution ratio values. Furthermore, the COI barcode diversity was found to be low (≤0.5%), with the exception of H. maculatus (0.87%), A. macropterus (2.02%) and Saurogobio dabryi (0.82%). No or few shared haplotypes were detected between the upstream and downstream populations for ten species with overall nucleotide diversities greater than 0.00%, which indicated the likelihood of significant population genetic structuring. Our analyses indicated that DNA barcoding is an effective tool for the identification of cyprinidae fish in the midstream of the Yangtze River. It is vital that some protective measures be taken immediately because of the low COI barcode diversity.
An online profit optimisation framework for diverse requests in distributed datacentres
Authors: Wang J. , Bao W. 
Published: March 2016

AbstractThe rapid development of cloud computing attracts increasing amounts of enterprises and institutes to submit their diverse computing requests to the cloud service providers that are usually supported by large‐scale distributed datacentres. The explosion of service requests has drastically increased the operational expenditure of cloud service providers, which makes it imperative to find out a highly efficient method to reduce the cost and maximise the profit. However, the time and spatial differences of costs and the diverse characteristics of requests bring in multiple challenges to tackle this problem. In this work, we jointly take the electricity cost, communication cost and diverse characteristics of requests into consideration and propose a profit optimisation framework that includes three important decisions: service requests acceptance control, requests dispatching and resource provision. An efficient online algorithm is then designed to provide cloud service providers with the advice concerning these decisions to achieve the maximal time‐averaged profit over the long run. The rigorous theoretical analysis demonstrates that the proposed framework is able to approach a time averaged profit that is arbitrarily close to optimum. Extensive trace‐driven experiments further confirm the effectiveness and superiority of our framework. Copyright © 2016 John Wiley & Sons, Ltd.
First Principles Modeling of Pd‐doped (La,Sr)(Co,Fe)O3 Complex Perovskites
Authors: Mastrikov Yu. A. , Guo S. , Puleo F. , Liotta L. F. , Kotomin E. A. 
Published: March 2016

Abstract(La,Sr)(Co,Fe)O3 (LSCF) perovskites are well known promising materials for cathodes of solid oxide fuel cells. In order to reduce cathode operational temperature, doping on B‐sublattice with different metals was suggested. Indeed, as it was shown recently experimentally, doping with low Pd content increases oxygen vacancy concentration which is one of factors controlling oxygen transport in fuel cells. In this Communication, we modeled this material using first principles DFT calculations combined with supercell model. The charge density redistribution, density of states, and local lattice distortion around palladium ions are analyzed and reduction of the vacancy formation energy confirmed.
Spatial organization of groundwater dynamics and streamflow response from different hydropedological units in a montane catchment
Authors: Blumstock M. , Tetzlaff D. , Dick J. J. , Nuetzmann G. , Soulsby C. 
Published: March 2016

AbstractGroundwater dynamics play an important role in runoff generation and hydrologic connectivity between hillslopes and streams. We monitored a network of 14 shallow groundwater (GW) wells in a 3.2 km2 experimental catchment in the Scottish Highlands. Wells were placed in three contrasting landscape units with different hydropedological characteristics and different topographic positions relative to the stream network, encompassing a catena sequence from freely draining podzols on steeper hillslopes to increasingly thick peats (histosols) in the valley bottom riparian zone. GW dynamics were characterized by statistical analyses of water table fluctuations, estimation of variabilities in lag times and hysteresis response in relation to streamflow. The three landscape units had distinct storage–discharge relationships and threshold responses with a certain GW level above which lateral flow dominates. Steeper hillslopes with freely draining podzols were characterized by GW fluctuations of around 150 cm in the underlying drift. GW usually showed peak response up to several hours after stream flow. During persistent wet periods the water table remained in the soil profile for short spells and connected shallow flow paths in the near surface horizons to the lower hillslopes. In the peaty gleys in the lower foot slopes, GW was characterized by a water table generally within 20 cm of the soil surface, though at some locations this could fall to 50 cm in extreme dry periods. GW responses were usually a few hours prior to the stream responses. In riparian peats, the water table was also usually less than 20 cm deep and responded several hours before the stream. These riparian peat soils remain at, or very near saturation with near‐continuous GW–surface water connectivity. In contrast, the steeper slopes remain disconnected for prolonged periods and need large recharge events to overcome storage thresholds. GW responses vary seasonally, and landscape controls on the spatial organization of GW dynamics are strongest at low flows and in small events. During wettest periods, limited storage and extensive saturation weaken such controls. This study demonstrated that montane catchments can have highly dynamic GW stores, which are important in generating both storm flows and baseflows. Copyright © 2016 John Wiley & Sons, Ltd.