bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantized Electrodes: Atomic Palladium and Gold in Polyaniline
Authors: McDaniel Jesse G. , Josowicz Mira , Janata Jiří 
Published: March 2021

AbstractElectrochemically deposited PdmAun metal clusters on a polyaniline‐coated Pt electrode have been shown to exhibit an “ordering effect”, in which the catalytic activity for n‐propanol oxidation depends sensitively on the precise order that the metal atoms are deposited. For example, tri‐atomic Pd2Au clusters exhibit different catalytic activity for electrodeposition order Pd−Pd−Au compared to Pd−Au−Pd on the polyaniline (PANI)/Pt matrix. In this work, we utilize density functional theory (DFT) to elucidate the structure and energetics of tri‐atomic PdmAun clusters attached to a model PANI support. We provide a rationale for the experimentally observed “ordering effect” in terms of specific covalent interactions between the metal atoms and PANI framework that alter the net stability of the metal catalyst. We find that hydroxyl radical binding energies computed for the model catalytic systems provide a good descriptor for the experimentally measured catalytic activity for n‐propanol oxidation. In addition, the good correlation between experiment/theory serves as additional confirmation of our proposed catalytic structures and rationale of the previously unexplained “ordering effect”. Our study highlights the important role of the PANI support in determining the activity of uniquely‐defined, atomic metal catalysts.
Sustainable and Robust Graphene Cellulose Paper Decorated with Lithiophilic Au Nanoparticles to Enable Dendrite‐free and High‐Power Lithium Metal Anode
Authors: Diao Wan‐Yue , Xie Dan , Li Yan‐Fei , Jiang Ru , Tao Fang‐Yu , Sun Hai‐Zhu , Wu Xing‐Long , Zhang Xiao‐Ying , Zhang Jing‐Ping 
Published: March 2021

AbstractLithium metal anodes (LMAs) with high energy density have recently captured increasing attention for development of next‐generation batteries. However, practical viability of LMAs is hindered by the uncontrolled Li dendrite growth and infinite dimension change. Even though constructing 3D conductive skeleton has been regarded as a reliable strategy to prepare stable and low volume stress LMAs, engineering the renewable and lithiophilic conductive scaffold is still a challenge. Herein, a robust conductive scaffold derived from renewable cellulose paper, which is coated with reduced graphene oxide and decorated with lithiophilic Au nanoparticles, is engineered for LMAs. The graphene cellulose fibres with high surface area can reduce the local current density, while the well‐dispersed Au nanoparticles can serve as lithiophilic nanoseeds to lower the nucleation overpotential of Li plating. The coupled relationship can guarantee uniform Li nucleation and unique spherical Li growth into 3D carbon matrix. Moreover, the natural cellulose paper possesses outstanding mechanical strength to tolerate the volume stress. In virtue of the modulated deposition behaviour and near‐zero volume change, the hybrid LMAs can achieve reversible Li plating/stripping even at an ultrahigh current density of 10 mA cm−2 as evidenced by high Coulombic efficiency (97.2 % after 60 cycles) and ultralong lifespan (1000 cycles) together with ultralow overpotential (25 mV). Therefore, this strategy sheds light on a scalable approach to multiscale design versatile Li host, promising highly stable Li metal batteries to be feasible and practical.
Controlled Synthesis of Large Single Crystals of Metal‐Organic Framework CPO‐27‐Ni Prepared by a Modulation Approach: In situ Single‐Crystal X‐ray Diffraction Studies
Authors: Vornholt Simon M. , Elliott Caroline G. , Rice Cameron M. , Russell Samantha E. , Kerr Peter J. , Rainer Daniel N. , Mazur Michal , Warren Mark R. , Wheatley Paul S. , Morris Russell E. 
Published: March 2021

AbstractThe size of single crystals of the metal‐organic framework CPO‐27‐Ni was incrementally increased through a series of modulated syntheses. A novel linker modulated synthesis using 2,5‐dihydroxyterephthalic acid and the isomeric ligand 4,6‐dihydroxyisophthalic acid yielded large single crystals of CPO‐27‐Ni (∼70 μm). All materials were shown to have high crystallinity and phase purity through powder X‐ray diffraction, electron microscopy methods, thermogravimetry, and compositional analysis. For the first time single‐crystal structure analyses were carried out on CPO‐27‐Ni. High BET surface areas and nitric oxide (NO) release efficiencies were recorded for all materials. Large single crystals of CPO‐27‐Ni showed a prolonged NO release and proved suitable for in situ single‐crystal diffraction experiments to follow the NO adsorption. An efficient activation protocol was developed, leading to a dehydrated structure after just 4 h, which subsequently was NO‐loaded, leading to a first NO loaded single‐crystal structural model of CPO‐27‐Ni.
Easy Access to Versatile Catalytic Systems for C−H Activation and Reductive Amination Based on Tetrahydrofluorenyl Rhodium(III) Complexes
Authors: Kharitonov Vladimir B. , Runikhina Sofiya A. , Nelyubina Yulia V. , Muratov Dmitry V. , Chusov Denis , Loginov Dmitry A. 
Published: March 2021

AbstractOn the basis of the 1,2,3,4‐tetrahydrofluorenyl ligand, a simple approach was developed to new effective rhodium catalysts for the construction of C−C and C−N bonds. The halide compounds [(η5‐tetrahydrofluorenyl)RhX2]2 (2 a: X=Br; 2 b: X=I) were synthesized by treatment of the bis(ethylene) derivative (η5‐tetrahydrofluorenyl)Rh(C2H4)2 (1 a) with halogens. An analogous reaction of the cyclooctadiene complex (η5‐tetrahydrofluorenyl)Rh(cod) (1 b) with I2 is complicated by the side formation of [(cod)RhI]2. The reaction of 2 b with 2,2′‐bipyridyl leads to cation [(η5‐tetrahydrofluorenyl)Rh(2,2′‐bipyridyl)I]+ (3). The halide abstraction from 2 a,b with thallium or silver salts allowed us to prepare sandwich compounds with incoming cyclopentadienyl, dicarbollide and mesityleneligands [(η5‐tetrahydrofluorenyl)RhCp]+ (4), (η5‐tetrahydrofluorenyl)Rh(η‐7,8‐C2B9H11) (5), and [(η5‐tetrahydrofluorenyl)Rh(η‐mesitylene)]2+ (6). The structures of 1 b, 2 b ⋅ 2I2, 3PF6, 4TlI4, 5, and [(cod)RhI]2 were determined by X‐ray diffraction. Compounds 2 a,b efficiently catalyze the oxidative coupling of benzoic acids with alkynes to selectively give isocoumarins or naphthalenes, depending on the reaction temperature. Moreover, they showed moderate catalytic activity in other annulations of alkynes with aromatic compounds (such as benzamide, acetanilide, etc.) which proceed through CH activation. Compound 2 b also effectively catalyzes the reductive amination of aldehydes and ketones in the presence of carbon monoxide and water via water‐gas shift reaction, giving amines in high yields (67–99 %).
Clinical characteristics, medical service utilization, and expenditure for colorectal cancer in China, 2005 to 2014: Overall design and results from a multicenter retrospective epidemiologic survey
Authors: Shi Ju‐Fang , Wang Le , Ran Jian‐Chao , Wang Hong , Liu Cheng‐Cheng , Zhang Hai‐Zeng , Yang Lin , Shi Su‐Sheng , Jiang Li‐Ming , Fan Jin‐Hu , Zhang Yue‐Ming , Wang Wei‐Hu , Ren Jian‐Song , Zhu Lin , Zheng Zhao‐Xu , Sun Yong‐Kun , Zou Shuang‐Mei , Jiang Jun , Chen Bo , Chen Hong‐Da , Liu Guo‐Xiang , Yang Li , Huang Yun‐Chao , Guo Lan‐Wei , Wang De‐Bin , Zhang Yong‐Zhen , Mao A‐Yan , Wang Jia‐Lin , Gong Ji‐Yong , Wei Dong‐Hua , Qiu Wu‐Qi , Song Bing‐Bing , Zhang Kai , Li Ni , Feletto Eleonora , Lew Jie‐Bin , Qiao You‐Lin , Chen Wan‐Qing , Dai Min , He Jie 
Published: March 2021

BackgroundColorectal cancer (CRC) is the third most common cancer in China, however, publicly available, descriptive information on the clinical epidemiology of CRC is limited.MethodsPatients diagnosed with primary CRC during 2005 through 2014 were sampled from 13 tertiary hospitals in 9 provinces across China. Data related to sociodemographic characteristics, the use of diagnostic technology, treatment adoption, and expenditure were extracted from individual medical records.ResultsIn the full cohort of 8465 patients, the mean ± SD age at diagnosis was 59.3 ± 12.8 years, 57.2% were men, and 58.7% had rectal cancer. On average, 14.4% of patients were diagnosed with stage IV disease, and this proportion increased from 13.5% in 2005 to 20.5% in 2014 (P value for trend < .05). For diagnostic techniques, along with less use of x‐rays (average, 81.6%; decreased from 90.0% to 65.7%), there were increases in the use of computed tomography (average, 70.4%; increased from 4.5% to 90.5%) and magnetic resonance imaging (average, 8.8%; increased from 0.1% to 20.4%) over the study period from 2005 to 2014. With regard to treatment, surgery alone was the most common (average, 50.1%), but its use decreased from 51.3% to 39.8% during 2005 through 2014; and the use of other treatments increased simultaneously, such as chemotherapy alone (average, 4.1%; increased from 4.1% to 11.9%). The average medical expenditure per patient was 66,291 Chinese Yuan (2014 value) and increased from 47,259 to 86,709 Chinese Yuan.ConclusionsThe increasing proportion of late‐stage diagnoses presents a challenge for CRC control in China. Changes in diagnostic and treatment options and increased expenditures are clearly illustrated in this study. Coupled with the recent introduction of screening initiatives, these data provide an understanding of changes over time and may form a benchmark for future related evaluations of CRC interventions in China.
CPU overheating prediction in HPC systems
Authors: Platini Marc , Ropars Thomas , Pelletier Benoit , De Palma Noel 
Published: March 2021

SummaryWith the increase in size of supercomputers, also increases the number of abnormal events. CPU overheating is one such event that decreases the system efficiency: when a CPU overheats, it reduces its frequency. This paper presents a machine learning solution to predict such events. The proposed algorithm is based on dynamic time warping for feature extraction and on a machine learning algorithm for classification. It predicts overheating events solely by analyzing the trends of the temperature of the CPUs and can deal with very low temperature sampling rates while having a negligible computational cost in practice. Our evaluation, using data coming from a production supercomputer, shows that the proposed solution can make predictions a few minutes in advance with a good accuracy. Furthermore, considering two simple preventive actions to avoid CPU overheating events, we present an analytical study that shows that our predictive solution is good enough to allow a significant reduction of the cost of overheating events.
Research on intelligent design mechanism of landscape lamp with regional cultural value based on interactive genetic algorithm
Authors: Wei Zhen , Nie Jinghuan 
Published: March 2021

SummaryThis article aims to study the design mechanism of landscape lamp modeling based on regional cultural characteristics by using intelligent design methods. Big data technology is used to mine regional cultural level factors from four dimensions: regional, cultural, artistic, and functional. The weight values of all these factors are ranked by analytic hierarchy process (AHP) evaluation system. Meanwhile, the objective fitness of interactive genetic algorithm (IGA) is constructed according to the weight values. Design rules are added to constrain individuals to influence the iteration and output of design process by intelligent means. The intelligent design mechanism of landscape lamp with regional cultural value is constructed by IGA. The intelligent design mechanism based on AHP‐IGA is helpful to improve the iterative efficiency of interactive process and reduce project development cost.
Isomer‐Specific Vibrational Spectroscopy of Microhydrated Lithium Dichloride Anions: Spectral Fingerprint of Solvent‐Shared Ion Pairs
Authors: Chakraborty Arghya , Schmahl Sonja , Asmis Knut R. 
Published: March 2021

AbstractThe vibrational spectroscopy of lithium dichloride anions microhydrated with one to three water molecules, [LiCl2(H2O)1–3]−, is studied in the OH stretching region (3800–2800 cm−1) using isomer‐specific IR/IR double‐resonance population labelling experiments. The spectroscopic fingerprints of individual isomers can only be unambiguously assigned after anharmonic effects are considered, but then yield molecular level insight into the onset of salt dissolution in these gas phase model systems. Based on the extent of the observed frequency shifts ΔνOH of the hydrogen‐bonded OH stretching oscillators solvent‐shared ion pair motifs (<3200 cm−1) can be distinguished from intact‐core structures (>3200 cm−1). The characteristic fingerprint of a water molecule trapped directly in‐between two ions of opposite charge provides an alternative route to evaluate the extent of ion pairing in aqueous electrolyte solutions.
Numerical Simulation of the Hydrodynamics and Mass Transfer in the Cuboid KDP Crystal Growth under the Jet‐Rotating Crystal Method
Authors: Liu Hang , Li Mingwei , Yin Huawei , Chen Duanyang , Qi Hongji 
Published: March 2021

AbstractA novel method of crystal growth by introducing jet flow to the pyramidal‐restriction long‐seed growth system of potassium dihydrogen phosphate (KH2PO4, KDP) in rotating crystal method, namely, the jet‐rotating crystal method, is proposed. To evaluate the prospect of this new method, three‐dimensional (3D) time‐dependent numerical simulations of flow and mass transfer involved in the jet‐rotating crystal method are conducted. Compared with the rotating crystal method, the jet‐rotating crystal method can improve the magnitude and distribution homogeneity of the prismatic face supersaturation and obtain high‐quality KDP crystals. The supersaturation on the prismatic face as a function of rotation rate, jet velocity, and crystal size is investigated. The effects of solution flow on mass transfer are analyzed in detail. A further improvement in the magnitude and distribution homogeneity of the prismatic face supersaturation can be observed through designing the jet flow pipes to swing periodically in vertical plane. Besides, the role of natural and forced convection in mass transport is discussed, which indicates that the effects of natural convection can be neglected when the jet velocity is equal to or greater than 0.6 m s–1.
Co‐development of a framework for circular economy assessment in organisations: Learnings from the public sector
Authors: Droege Hinrika , Raggi Andrea , Ramos Tomás B. 
Published: March 2021

AbstractTo seize the potential of Circular Economy (CE) organisations need to evaluate and communicate their progress moving away from the non‐sustainable paradigm of ‘take‐make‐dispose’ towards circularity. Existing CE assessments for organisations focus on companies. Although the need for CE assessment is recognised in both public and private sectors, little progress has been made towards developing an approach for public sector organisations. CE assessment in public sector organisations is particularly important due to their role model, agenda setting and economic function. Therefore, this article co‐develops a CE assessment framework for public sector organisations. Portuguese public sector organisations were involved as a participatory case study. The result is a framework that covers the following components: (i) a system definition; (ii) a definition of 35 CE assessment elements; (iii) CE assessment targets; and (iv) CE indicators. The framework contributes to the understanding of circularity from a public sector perspective considering three key aspects: resources, operations and processes as well as social and employee related activities. Implications for CE assessments in the public and private sector encompass the importance for an early involvement of stakeholders to get a sector specific perspective, the need to address user‐friendliness and the requirement for continuous testing of CE assessments.
Bi–Sn Oxides for Highly Selective CO2Electroreduction to Formate in a Wide Potential Window
Authors: Tian Jianjian , Wang Rongyan , Shen Meng , Ma Xia , Yao Heliang , Hua Zile , Zhang Lingxia 
Published: March 2021

AbstractThe electroreduction of CO2into the highly value‐added fuel formic acid (HCOOH) has been considered an ideal approach to convert renewable energy and mitigate environmental crisis. SnO2electrode is one of the promising candidates to electrocatalytically convert CO2to HCOOH, but its poor stability limits its future development and application. In this study, highly stable SnO2/Bi2O3oxide catalysts are obtained by distributing SnO2nanoparticles on the surface of Bi2O3sheets. The XPS spectra revealed an interfacial electronic transportation from Bi2O3sheets to SnO2nanoparticles, which made SnO2rich of electrons. The strong interfacial interaction protected the active sites of SnO2from self‐reduction in CO2electroreduction reaction (CO2RR), stabilizing SnO2species in the composite catalyst even after long‐term usage. Calculations based on density functional theory signified that the presence of Bi2O3favored the adsorption of HCOO* intermediate, improved the CO2conversion into HCOOH on SnO2/Bi2O3interface. As a result, the SnO2/Bi2O3catalyst attained high performance on CO2RR (the highest FEvalue of 90 % at −1.0 V vs. RHE), suppressing H2evolution reaction (HER) at high potentials. In particular, the selectivity of HCOOH remained above 76 % in a wide potential window (from −1.0 to −1.4 V vs. RHE) and a long duration (12 h).
Optimized seamless handover scheme with information and decision server‐assisted partially distributed mobility management in heterogeneous 5th generation wireless networks
Authors: Parasuraman Sankaranarayanan , Rajaraman Gayathri 
Published: March 2021

SummaryExisting mobile network architectures are flatter and employ a centralized mobility management (CMM) scheme, where the entire intelligence is focused on the single‐end, which leads to low scalability, lack of dynamic mobility support, suboptimal routing, and insufficiency to support large volumes of data. The fifth‐generation (5G) networks demand high‐speed seamless connections to the best‐connected network irrespective of user position and connectivity. Further, seamless handover has to be carried out between wireless local area network (WLAN), worldwide interoperability for microwave access (WiMAX), universal mobile telecommunication system (UMTS), and long‐term evolution (LTE). This paper aims to propose a distributed mobility management (DMM) solution in order to bring the mobility anchor point nearer to the mobile node (MN) to support the acceptable quality of service (QoS) and quality of experience (QoE) provision to end users. An information and decision server (IDS)‐based partial DMM scheme (IDS‐PDMM) is suggested to support optimized handover in internet protocol (IP)‐based heterogeneous architecture. The IDS estimates the nearest candidate network for MN during handover and thus provides a seamless connection for delay‐sensitive applications. The performance of the presented approach is compared with the existing CMM scheme and the simulation results prove that the IDS‐PDMM efficiently minimizes the handover delay and packet loss rate with guaranteed QoS provision.
Startle to neutral, not negative stimuli: A neurophysiological correlate of behavioral inhibition in young children
Authors: Premo Julie E. , Mannella Kristin A. , Duval Elizabeth R. , Liu Yanni , Morrison Claire L. , Moser Jason S. , Muzik Maria , Rosenblum Katherine L. , Fitzgerald Kate D. 
Published: March 2021

AbstractA putative biomarker of anxiety risk, the startle response is typically enhanced by negative compared to neutral emotion modulation in adults, but remains understudied in children. To determine the extent to which neutral, negative, and positively valenced emotional conditions modulate startle response in early life, a child‐friendly film paradigm was used to vary emotion across these conditions during startle induction in sixty‐four 4‐ to 7‐year‐old children. Association of emotion‐modulated startle with parent‐reported anxiety symptom severity and child behavioral inhibition, a risk factor for anxiety problems, were assessed. Analyses revealed no difference in startle magnitude during negative compared to neutral film clips. By contrast, startle during both negative and neutral conditions was greater than startle during the positive condition. Larger startle magnitude during the neutral condition associated with higher levels of child behavioral inhibition (BI). These results are consistent with possible immaturity of startle response in young children, and suggest that startle amplitude in more emotionally ambiguous, neutral conditions could serve as an early biomarker for anxiety risk.
Is color data from citizen science photographs reliable for biodiversity research?
Authors: Laitly Alexandra , Callaghan Corey T. , Delhey Kaspar , Cornwell William K. 
Published: March 2021

Abstract

Color research continuously demands better methods and larger sample sizes. Citizen science (CS) projects are producing an ever‐growing geo‐ and time‐referenced set of photographs of organisms. These datasets have the potential to make a huge contribution to color research, but the reliability of these data need to be tested before widespread implementation.

We compared the difference between color extracted from CS photographs with that of color extracted from controlled lighting conditions (i.e., the current gold standard in spectrometry) for both birds and plants. First, we tested the ability of CS photographs to quantify interspecific variability by assessing > 9,000 CS photographs of 537 Australian bird species with controlled museum spectrometry data. Second, we tested the ability of CS photographs to quantify intraspecific variability by measuring petal color data for two plant species using seven methods/sources with varying levels of control.

For interspecific questions, we found that by averaging out variability through a large sample size, CS photographs capture a large proportion of across species variation in plumage color within the visual part of the spectrum (R2 = 0.68–0.71 for RGB space and 0.72–0.77 for CIE‐LAB space). Between 12 and 14 photographs per species are necessary to achieve this averaging effect for interspecific studies. Unsurprisingly, the CS photographs taken with commercial cameras failed to capture information in the UV part of the spectrum. For intraspecific questions, decreasing levels of control increase the color variation but averaging larger sample sizes can partially mitigate this, aside from particular issues related to saturation and irregularities in light capture.

CS photographs offer a very large sample size across space and time which offers statistical power for many color research questions. This study shows that CS photographs contain data that lines up closely with controlled measurements within the visual spectrum if the sample size is large enough, highlighting the potential of CS photographs for both interspecific and intraspecific ecological or biological questions. With regard to analyzing color in CS photographs, we suggest, as a starting point, to measure multiple random points within the ROI of each photograph for both patterned and unpatterned patches and approach the recommended sample size of 12–14 photographs per species for interspecific studies. Overall, this study provides groundwork in analyzing the reliability of a novel method, which can propel the field of studying color forward.