bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mapping Surface Heat Fluxes by Assimilating SMAP Soil Moisture and GOES Land Surface Temperature Data
Authors: Lu Yang , Steele‐Dunne Susan C. , Farhadi Leila , van de Giesen Nick 
Published: December 2017

AbstractSurface heat fluxes play a crucial role in the surface energy and water balance. In situ measurements are costly and difficult, and large‐scale flux mapping is hindered by surface heterogeneity. Previous studies have demonstrated that surface heat fluxes can be estimated by assimilating land surface temperature (LST) and soil moisture to determine two key parameters: a neutral bulk heat transfer coefficient (CHN) and an evaporative fraction (EF). Here a methodology is proposed to estimate surface heat fluxes by assimilating Soil Moisture Active Passive (SMAP) soil moisture data and Geostationary Operational Environmental Satellite (GOES) LST data into a dual‐source (DS) model using a hybrid particle assimilation strategy. SMAP soil moisture data are assimilated using a particle filter (PF), and GOES LST data are assimilated using an adaptive particle batch smoother (APBS) to account for the large gap in the spatial and temporal resolution. The methodology is implemented in an area in the U.S. Southern Great Plains. Assessment against in situ observations suggests that soil moisture and LST estimates are in better agreement with observations after assimilation. The RMSD for 30 min (daytime) flux estimates is reduced by 6.3% (8.7%) and 31.6% (37%) for H and LE on average. Comparison against a LST‐only and a soil moisture‐only assimilation case suggests that despite the coarse resolution, assimilating SMAP soil moisture data is not only beneficial but also crucial for successful and robust flux estimation, particularly when the uncertainties in the model estimates are large.
Nitrogen Catenation: Polyazoles and Polyazines
Authors: Politzer Peter , Murray Jane S. 
Published: December 2017

Abstract
Polyazoles and polyazines are, respectively, five‐ and six‐membered nitrogen heterocycles. An interesting difference between their geometries is that it is possible in polyazoles (but not in polyazines) to distinguish between formal single and formal double bonds. Our particular focus in this chapter is on those polyazoles and polyazines that feature three or more linked nitrogens in their rings (nitrogen catenation). The presence of ring nitrogens is destabilizing, especially when they are linked. Several possible factors that may be responsible for this effect of catenation are discussed in detail, and it is emphasized that these factors are not mutually exclusive or independent of each other. The electrostatic potentials of the molecules of interest are analyzed and related to their relative stabilities. N‐oxide formation is one means of mitigating the destabilization caused by nitrogen catenation. The acidity/basicity of these polyazoles and polyazines is examined in terms of their electrostatic potentials and local ionization energies. Polyazoles and polyazines have been found to provide good molecular frameworks for energetic materials; this application is briefly mentioned.
Transition‐Metal‐Free Regioselective Alkylation of Quinoline N‐Oxides via Oxidative Alkyl Migration and C−C Bond Cleavage of tert‐/sec‐Alcohols
Authors: Sen Chiranjit , Ghosh Subhash C. 
Published: December 2017

AbstractAn unprecedented C2‐alkylation of quinoline N‐oxide derivatives via C−C bond activation of tert‐ and sec‐alkyl alcohol is described using hypervalent iodine (III) reagent PhI(OAc)2 (PIDA). This regioselective alkylation using mild hypervalent iodine reagents is more practical, operationally simple and transition metal free. The reaction proceeds efficiently with a broad range of substrates including quinoline, isoquinoline, and pyridine N‐oxides using a variety of tert‐/sec‐ alcohols. From experimental outcome, we also propose a rationalized mechanism, mediated by PIDA.magnified image
LC‐MS/MS profiling of polyphenol‐enriched leaf, stem and root extracts of Korean Humulus japonicus Siebold & Zucc and determination of their antioxidant effects
Authors: Choi Jin Young , Desta Kebede Taye , Lee Soo Jung , Kim Yun‐Hi , Shin Sung Chul , Kim Gon‐Sup , Lee Sung Joong , Shim Jae‐Han , Hacımüftüoğlu Ahmet , Abd El‐Aty A. M. 
Published: December 2017

AbstractPolyphenols from ethyl acetate extracts from the leaves, stems and roots of Korean Humulus japonicus were comprehensively profiled using liquid chromatography–electrospray ionization–tandem mass spectrometry. A total of 36 polyphenols were detected, of which 26 were structurally characterized based on their [M − H]− peak, tandem mass spectrometry fragmentation pattern, UV–vis absorption and published data. Validation data provided satisfactory results for the evaluated parameters. The determination coefficients were ≥0.9812. The limits of detection and quantification were 0.017–0.573 and 0.056–1.834 mg/L, respectively, indicating good performance limits. The accuracy (expressed as percentage recovery) at 50 and 100 mg/L was 71.4–99.7 and 75.1–105.1%, with precisions (expressed as relative standard deviation) of 1.5–7.3 and 0.8–4.1%, respectively, indicating acceptable accuracy and precision values. The leaves were rich in total polyphenols (3089.9 ± 6.4 mg/kg of fresh sample) followed by the stems (1313.9 ± 6.4 mg/kg of fresh sample) and roots (655.2 ± 2.7 mg/kg of fresh sample). Antioxidant activity, determined by α,α‐diphenyl‐β‐picrylhydrazyl, 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) scavenging activity and ferric reducing antioxidant power assay, revealed the lowest EC50 value for the leaf extracts, indicating a higher scavenging activity in this tissue followed by the roots and stems. Overall, the results indicated that H. japonicus is rich in polyphenols and could be a potential alternative to Humulus lupulus (hop plant) in the brewery industry.
Unveiling the Role of Macrodipolar Interactions in the Properties of Self‐Assembled Supramolecular Materials
Authors: Pereira Oliveira Marina , Schmidt Hans‐Werner , Queiroz Albuquerque Rodrigo 
Published: December 2017

AbstractInvited for the cover of this issue is the group of Rodrigo Queiroz Albuquerque at Liverpool John Moores University. The image depicts an antiparallel interaction among macrodipoles inside the supramolecular material, each arrow representing the macrodipole of a 1D supramolecular column self‐assembled from tricarboxamide derivatives. Read the full text of the article at 10.1002/chem.201704548.
Enhanced visible photocatalytic activity of Fe‐Cu‐ZnO/graphene oxide photocatalysts for the degradation of organic dyes
Authors: Zhu Pengfei , Chen Yanjun , Duan Ming , Liu Mei , Zou Ping , Zhou Meng 
Published: December 2017

AbstractFe‐Cu‐ZnO/graphene oxide (Fe‐Cu‐ZnO/GO) photocatalysts are successfully prepared by the sol‐gel method and characterized by X‐ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), high resolution transmission electron microscopy (HRTEM), Fourier transform infrared spectrometry (FTIR), UV‐Vis diffuse reflectance spectra (UV‐Vis DRS), and X‐ray photoelectron spectroscopy (XPS). The results show that the Fe‐Cu‐ZnO/GO photocatalyst has the smaller average crystallite size and the narrower band gap, exhibits the stronger light absorption in the whole visible light region, and possesses better charge separation capability than that of pure ZnO, ZnO/GO, and Cu‐ZnO/GO photocatalysts. The photocatalytic activity of these catalysts is tested by degradation of dark green dye under visible light irradiation which demonstrates that Fe‐Cu‐ZnO/GO photocatalyst effectively degrades dark green dye and shows a significant photocatalytic enhancement compared to ZnO, ZnO/GO, and Cu‐ZnO/GO photocatalysts. The degradation rate of dark green dye can reach up to 99.28 %, when the initial concentration of dark green dye is 50 mg/L and the Fe‐Cu‐ZnO/GO catalyst dosage is 1 g/L with neutral pH under 90 min of visible light irradiation. In addition, Fe‐Cu‐ZnO/GO photocatalyst shows a good degradation efficiency on three other dyes. Meanwhile, the catalyst shows relatively superior reusability according to the cycling tests.
Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO‐66
Authors: Caratelli Chiara , Hajek Julianna , Rogge Sven M. J. , Vandenbrande Steven , Meijer Evert Jan , Waroquier Michel , Van Speybroeck Veronique 
Published: December 2017

AbstractUiO‐66, composed of Zr‐oxide bricks and terephthalate linkers, is currently one of the most studied metal–organic frameworks due to its exceptional stability. Defects can be introduced in the structure, creating undercoordinated Zr atoms which are Lewis acid sites. Here, additional Brønsted sites can be generated by coordinated protic species from the solvent. In this Article, a multilevel modeling approach was applied to unravel the effect of a confined methanol solvent on the active sites in UiO‐66. First, active sites were explored with static periodic density functional theory calculations to investigate adsorption of water and methanol. Solvent was then introduced in the pores with grand canonical Monte Carlo simulations, followed by a series of molecular dynamics simulations at operating conditions. A hydrogen‐bonded network of methanol molecules is formed, allowing the protons to shuttle between solvent methanol, adsorbed water, and the inorganic brick. Upon deprotonation of an active site, the methanol solvent aids the transfer of protons and stabilizes charged configurations via hydrogen bonding, which could be crucial in stabilizing reactive intermediates. The multilevel modeling approach adopted here sheds light on the important role of a confined solvent on the active sites in the UiO‐66 material, introducing dynamic acidity in the system at finite temperatures by which protons may be easily shuttled from various positions at the active sites.
Electrochemical Deposition of Transparent p‐Type Semiconductor NiO
Authors: TONG BAYINGAERDI , ICHIMURA MASAYA 
Published: December 2017

SUMMARYNiO is a p‐type semiconductor having a large band gap (>3 eV). In this study, thin films containing Ni‐O were deposited by the cathodic electrochemical deposition method, and characteristics change by heat treatment was investigated. An aqueous solution containing Ni(NO3)2 was used as a deposition solution. X‐ray photoelectron spectroscopy showed that the sample before annealing was predominantly Ni(OH)2. After heat treatment in air at temperatures higher than 300 °C, the NiO phase was observed by X‐ray diffraction, and the p‐type response was confirmed by the photoelectrochemical measurement. The band gap obtained from the light transmittance measurement was around 3.5 eV.
A phase field model for martensitic transformation coupled with the heat equation
Authors: Schmidt Simon , Dornisch Wolfgang , Müller Ralf 
Published: December 2017

AbstractIn order to consider temperature dependency in a phase field model for martensitic transformations a temperature dependent phase separation potential is introduced. The kinematics and the energetic setup underlying the phase transformation are briefly explained. Parameters are identified using molecular dynamics (MD) simulations. The kinetics of the phase field model are in good agreement with those of the MD simulations. Further, the effect of temperature on the microstructure evolution is studied for varying initial austenite contents.
High‐Efficiency Direct Ammonia Fuel Cells Based on BaZr0.1Ce0.7Y0.2O3−δ/Pd Oxide‐Metal Junctions
Authors: Aoki Yoshitaka , Yamaguchi Tomoyuki , Kobayashi Shohei , Kowalski Damian , Zhu Chunyu , Habazaki Hiroki 
Published: December 2017

AbstractA direct ammonia‐type intermediate temperature fuel cell is examined by means of a hydrogen membrane fuel cell (HMFC) comprising 1‐µm‐thick BaZr0.1Ce0.7Y0.2O3−δ (BZCY) thin‐film electrolyte and Pd solid anode. It generates the maximum power density of 0.58 W cm−2 at 600 °C with ammonia fuels, and this value is found to be three times larger than the champion data of the recently reported direct ammonia‐type proton‐conducting ceramic fuel cells (PCFCs). AC impedance spectroscopy is performed to determine the interfacial polarization resistances, disclosing that the anodic overpotentials of HMFCs are at least one order of magnitude smaller than those of anode‐supported PCFC under relatively high DC outputs. The anode reactions are driven by the oxidation of monoatomic hydrogen dissolving at the BZCY/Pd solid–solid interface, mediated via proton transfer from Pd to BZCY. The electrochemical analysis reveals that the BZCY/Pd junction forms Ohmic contact without growth of wide depletion layer and thus facilitates the proton transfer reactions because the interfacial region beneath Pd electrode can accommodate amounts of protonic defects as well as the bulk of BZCY due to the small depletion of holes under hole–proton thermodynamic equilibrium.
Comparisons between traditional medicines and pharmacotherapies for Alzheimer disease: A systematic review and meta‐analysis of cognitive outcomes
Authors: May Brian H. , Feng Mei , Hyde Anna J. , Hügel Helmut , Chang Su‐yueh , Dong Lin , Guo Xinfeng , Zhang Anthony L. , Lu Chuanjian , Xue Charlie C. 
Published: December 2017

ObjectivesTo evaluate the clinical evidence for traditional medicines (TMs) used in East Asia on measures of cognition in Alzheimer disease, determine the effect sizes at different time points for the TMs and pharmacotherapies, and assess the tolerability of the TMs.MethodsWe searched 12 databases in English, Chinese, and Japanese for eligible randomised controlled trials that compared orally administered TMs with pharmacotherapy and reported cognitive outcomes. Meta‐analyses were conducted for Alzheimer's Disease Assessment Scale–cognitive subscale and/or Mini‐Mental State Examination (MMSE). Mean differences and 95% confidence intervals were calculated to evaluate treatment effects.ResultsThirty randomised controlled trials met inclusion criteria. Twenty‐nine compared TMs with donepezil. Single studies provided comparisons with galantamine, rivastigmine, or memantine. There were no significant differences between the TM and donepezil groups at 12 or 24 weeks for Alzheimer's Disease Assessment Scale‐cognitive subscale or MMSE. Improvements over baseline were significant for MMSE at 12 and 24 weeks within the TM and donepezil groups and remained significant at 1 year. Effect sizes were reduced in the 3 double‐blind studies. At 24 weeks, donepezil 10 mg/d generally produced greater improvements in MMSE than 5 mg/d. Tolerability reporting was incomplete and inconsistent between studies.ConclusionsThe results suggested that the clinical benefits of the TMs were not less than donepezil at comparable time points, with both groups showing improvements. However, lack of blinding in most studies and other design and measurement issues are likely to have resulted in overestimation of effect sizes in both groups. Further well‐designed studies are needed.
Mortality effects of containing moral hazard: Evidence from disability insurance reform
Authors: García‐Gómez Pilar , Gielen Anne C. 
Published: December 2017

AbstractWe exploit an age discontinuity in a Dutch disability insurance reform to identify the health impact of stricter eligibility criteria and reduced generosity. Our results show substantial adverse effects on life expectancy for women subject to the more stringent criteria. A €1,000 reduction in annual benefits leads to a 2.4 percentage points higher probability of death more than 10 years after the reform. This negative health effect is restricted to women with low pre‐disability earnings. We find that the mortality rate of men subject to the stricter rules is reduced by 0.7 percentage points. The evidence for the existence of substantial health effects implies that policymakers considering a disability insurance reform should carefully balance the welfare gains from reduced moral hazard against losses not only from less coverage of income risks but also from deteriorated health.
Global land surface air temperature dynamics since 1880
Authors: Wang Jinfeng , Xu Chengdong , Hu Maogui , Li Qingxiang , Yan Zhongwei , Jones Phil 
Published: December 2017

ABSTRACTThe geographical extent, magnitude, and uncertainty of global climate change have been widely discussed and have critical policy implications at both global and local scales. In this study, a new analysis of annual mean global land surface air temperature since 1880 was generated, which has greater coverage and lower uncertainty than previous distributions. The Biased Sentinel Hospitals Areal Disease Estimation (BSHADE) method, used in this study, makes a best linear unbiased estimation (BLUE) when a sample is small and biased to a spatially heterogeneous population. For the period of 1901–2010, the warming trend was found to be 0.109 °C decade−1with 95% confidence intervals between 0.081 °C and 0.137 °C. Additionally, warming exhibited different spatial patterns in different periods. In the early 20th century (1923–1950), warming occurred mainly in the mid‐high latitudes of the Northern Hemisphere, whereas in the most recent decades (1977–2014), warming was more spatially extensive across the global land surface. Compared with other common methods, the difference in results appears in the areas with few stations and in the early years, when stations had sparse coverage and were unevenly distributed. Validation, which was performed using real data that simulated the historic situation, showed a smaller error in the BSHADE estimate than in other methods. This study produced a new database with greater coverage and less uncertainty that will improve the understanding of climate dynamics on the Earth since 1880, especially in isolated areas and early periods, and will benefit the assessment of climate‐change‐related issues, such as the effects of human activities.
Automated image quality assessment for chest CT scans
Authors: Reeves Anthony P. , Xie Yiting , Liu Shuang 
Published: December 2017

PurposeMedical image quality needs to be maintained at standards sufficient for effective clinical reading. Automated computer analytic methods may be applied to medical images for quality assessment.MethodsFor chest CT scans in a lung cancer screening context, an automated quality assessment method is presented that characterizes image noise and image intensity calibration. This is achieved by image measurements in three automatically segmented homogeneous regions of the scan: external air, trachea lumen air, and descending aorta blood. Profiles of CT scanner behavior are also computed.ResultsThe method has been evaluated on both phantom and real low‐dose chest CT scans and results show that repeatable noise and calibration measures may be realized by automated computer algorithms. Noise and calibration profiles show relevant differences between different scanners and protocols.ConclusionsAutomated image quality assessment may be useful for quality control for lung cancer screening and may enable performance improvements to automated computer analysis methods.
Comparison of umbilical cord occlusion methods: Radiofrequency ablation versus laser photocoagulation
Authors: Abdel‐Sattar Mira , Chon Andrew H. , Llanes Arlyn , Korst Lisa M. , Ouzounian Joseph G. , Chmait Ramen H. 
Published: December 2017

AbstractObjectiveTo compare outcomes between 2 umbilical cord occlusion (UCO) methods: radiofrequency ablation (RFA) versus fetoscopic‐guided laser photocoagulation.MethodsRetrospective study of all monochorionic diamniotic multiple gestations that underwent UCO with RFA (preferred after 2014) or laser (preferred before 2014). In bivariate analysis, patients treated with RFA were compared with laser. Risk factors for intrauterine fetal demise (IUFD) and 30‐day survival of the co‐twin were identified, and multiple logistic models were fitted to examine whether the UCO method was associated with these outcomes.ResultsOf 60 UCO cases, 18 (30%) underwent RFA and 42 (70%) underwent laser surgery. The RFA method was associated with co‐twin IUFD after surgery (6/18 [33.3%] vs 1/42 [2.4%], P = 0.0021). In logistic regression models, patients who underwent RFA were more likely than patients who underwent laser to have an IUFD of the co‐twin (OR 13.2, 1.23–142.62, P = 0.0331). These patients were also less likely to have 30‐day survival of the co‐twin, although this was not statistically significant (OR 0.20, 0.04–1.15, P = 0.0710).ConclusionDespite clear technical advantages of RFA compared with laser, we found that RFA appeared to be associated with increased risk of post‐procedure fetal demise. Further studies should be conducted to confirm these findings.
Structures and Binding Energies of Nitrate Plasticizers DEGDN, TEGDN, and Nitroglycerine
Authors: Buszek Robert J. , Soto Denisse , Dailey Jami M. , Bolden Sarah , Tall Terita L. , Hudgens Leslie M. , Marshall Christopher A. , Boatz Jerry A. , Drake Gregory W. 
Published: December 2017

AbstractThe interactions between nitrate plasticizer ingredients nitroglycerine, diethylene glycol dinitrate (DEGDN), and triethylene glycol dinitrate (TEGDN) have been investigated theoretically and experimentally. Density functional theory (DFT) and second order perturbation theory (MP2) calculations show that intermolecular N−O electrostatic interactions and hydrogen bonding between alkyl hydrogens and oxygen atoms govern the dimer structures, which have predicted binding energies ranging from 20.6 to 39.3 kJ mol−1. Vibrational frequencies observed in the nitrate band fingerprint region of the infrared spectra are in good agreement with the DFT scaled harmonic frequencies. The relative volatility observed in thermal gravimetric analysis (TGA) measurements of the pure ingredients and their 1 : 1 mixtures show reasonable correlation with the DFT dimer binding energies. The similarity in the dimer binding energies of all three plasticizers suggest that their mixtures should be uniformly miscible.
Directed spanning tree–based adaptive protocols for second‐order consensus of multiagent systems
Authors: Yu Zhiyong , Jiang Haijun , Huang Da , Hu Cheng 
Published: December 2017

SummaryThis paper discusses the consensus problem of second‐order multiagent systems with nonlinear dynamics. A directed spanning tree–based adaptive control protocol is developed, which overcomes the drawback that the spectrum of the Laplacian matrix must be known a priori. A scheme for reordering the nodes is proposed. Applying the developed method and the Lyapunov stability theory, some distributed adaptive laws are designed in the directed network. It is found that the consensus can be achieved by randomly choosing a directed spanning tree and using the developed distributed adaptive law. Finally, an example is presented to illustrate the theoretical analysis.
The extension of the method of dimensionality reduction to layered elastic media
Authors: Argatov I. , Heß M. , Popov V. L. 
Published: December 2017

AbstractThe method of dimensionality reduction (MDR) has been extended to the axisymmetric unilateral contact problem for a layered elastic medium so that the case of continuously inhomogeneous elastic foundation is covered as well. The corresponding MDR formalism has been developed for a circular contact area. Both the non‐adhesive contact and the JKR‐type adhesive contact are considered. The developed theory is verified by means of two special cases, and new results, in particular, have been derived for the case of a functionally graded solid with an exponential law of inhomogeneity.