bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Design Criteria to Achieve Giant Ising‐Type Anisotropy in CoII‐Encapsulated Metallofullerenes
Authors: Singh Mukesh Kumar , Shukla Pratima , Khatua Munmun , Rajaraman Gopalan 
Published: September 2019

AbstractDiscovery of permanent magnetisation in molecules just like in hard magnets decades ago led to the proposal of utilising these molecules for information storage devices and also as Q‐bits in quantum computing. A significant breakthrough with a blocking temperature as high as 80 K has been recently reported for lanthanocene complexes. While enhancing the blocking temperature further remains one of the primary challenges, obtaining molecules that are suitable for the fabrication of the devices sets the bar very high in this area. Encouraged by the fact that our earlier predictions of potential single‐molecule magnets (SMMs) in lanthanide‐containing endohedral fullerenes have been verified, here we set out to undertake a comprehensive study on CoII‐ion‐encapsulated fullerene as potential SMMs. To study this class of molecules, we have utilised an array of theoretical methods ranging from density functional to ab initio CASSCF/NEVPT2 methods for obtaining reliable estimate of zero‐field splitting parameters D and E. Additionally, we have also employed, for the first time a combination of molecular dynamics based on DFT methods coupled with CASSCF/NEVPT2 methods to seek the role of conformational isomers in the relaxation of magnetisation. Particularly, we have studied, Co@C28, Co@C38 and Co@C48 cages and their isomers as potential target molecules that could yield substantial magnetic anisotropy. Our calculations categorically reveal a very large Ising anisotropy in this class of molecules, with Co@C48 cages predicted to yield D values as high as −127 cm−1. Our calculations on the smaller cages reveal the free movement of CoII ion inside the cage, leading to the likely scenario of faster relaxation of magnetisation. However, larger fullerene cages were found to solve this issue. Further models with incorporating units such as {CoOZn}, {CoScZnN} inside larger fullerenes yield axial zero‐field splitting values as high as −200 cm−1 with negligible E/D values. As these units represent a strong axiality coupled with a viable way to obtain air‐stable low‐coordinate CoII complexes, this opens up a new paradigm in the search of SMMs in this class of molecules.
Adsorption of lithium ions on lithium‐aluminum hydroxides: Equilibrium and kinetics
Authors: Jiang Huixiong , Yang Ying , Sun Shuying , Yu Jianguo 
Published: September 2019

AbstractThe rapid development of rechargeable lithium batteries has promoted the demand of primary lithium products obtained from lithium‐bearing resources, especially salt lakes. Layered lithium‐aluminum hydroxides connecting with ion exchange resin were used for the adsorption of lithium ions from aqueous resources. Batch experiments were conducted to determine the effects of pH, initial lithium concentration, and contact time on lithium adsorption. The optimal conditions for lithium adsorption were found to be pH = 7, and the equilibrium time is approximately 600 minutes. The selectivity experiment indicated that the adsorbent showed selectivity toward lithium ion, so the adsorbent could be used in the separation of lithium ion with other metal ions, especially the divalent magnesium ions. The experiment showed that the existence of the magnesium chloride enhanced the lithium adsorption onto the adsorbent greatly. The kinetic data were analyzed by several kinetic models, and the best result was achieved with a pseudo‐second‐order model. The commonly used adsorption isotherms were used to fit the experimental data by nonlinear regression. Both Langmuir and Temkin isotherm models could describe the isotherm well. The thermodynamic parameters (ΔG, ΔS, and ΔH) were also calculated subsequently and the results showed the lithium adsorption process is exothermic with the decrease of randomness. Breakthrough curves demonstrated the cyclic stability of the adsorbent and the influence of the feed flow rate. Lithium ions were effectively adsorbed from the aqueous solution by the adsorbent, demonstrating its feasibility for lithium recovery and providing the fundamental data for further column design.
An Intramolecular Charge Transfer and Aggregation Induced Emission Enhancement Fluorescent Probe Based on 2‐Phenyl‐1,2,3‐triazole for Highly Selective and Sensitive Detection of Homocysteine and Its Application in Living Cells
Authors: Chu Yicheng , Xie Zhengfeng , Zhuang Daijiao , Yue Yongshuang , Yue Yuhua , Shi Wei , Feng Shun 
Published: September 2019

Summary of main observation and conclusionIn this work, a new simple and readily synthesized turn‐on probe 2‐(4‐anthracene‐9‐yl‐phenyl)‐ 2H‐[1,2,3]triazole‐4‐carbaldehyde (APTC) was legitimately designed towards homocysteine (Hcy). Moreover, APTC has excellent optical properties such as intramolecular charge transfer (ICT) and aggregation induced emission enhancement (AIEE) characteristics, indicating its extensive application potentiality. What's more, APTC displayed rapid, high selectivity and specificity towards homocysteine over cysteine/glutathione. The detection limit of APTC for Hcy was as low as 2.198×10–8 mol·L–1, and the response time was only 5 min. APTC has been successfully applied to detect Hcy in silica gel plates and living cells, which indicates that APTC has good stability and biocompatibility as a selective probe for Hcy. Finally, the mechanism was studied using 1H NMR titration experiments and mass spectrometry.
Investigation of the hemodynamic flow conditions and blood‐induced stresses inside an abdominal aortic aneurysm by means of a SPH numerical model
Authors: Aricò Costanza , Sinagra Marco , Nagy Róbert , Napoli Enrico , Tucciarelli Tullio 
Published: September 2019

AbstractThe estimation of blood flow–induced loads occurring on the artery wall is affected by uncertainties hidden in the complex interaction of the pulsatile flow, the mechanical parameters of the artery, and the external support conditions. To circumvent these difficulties, a specific tool is developed by combining the aorta displacements measured by an electrocardiogram‐gated–computed tomography angiography, with the blood velocity field computed by a smoothed particle hydrodynamics (SPH) numerical model. In the present work, the SPH model has been specifically adapted to the solution of the 3D Navier–Stokes equations inside a domain with boundaries of prescribed motion. Images of the abdominal aorta aneurysm (AAA) of a 44‐year‐old female patient were acquired during a stabilized cardiac cycle by electrocardiogram‐gated–computed tomography angiography. The in vivo kinematic field inside the pulsating arterial wall was estimated by using recent technology, which makes it possible to follow the shape of the arterial wall during a cardiac cycle. We compare the flow conditions and the blood‐induced loads, computed by the numerical model under the assumption of a moving arterial wall, with the corresponding results obtained assuming three rigid wall geometries of the vessel during the cardiac cycle. Significant differences were found for the wall shear stress distribution.
Cost minimization of scheduling scientific workflow applications on clouds
Authors: Wu Hao , Chen Xin , Song Xiaoyu , Guo He 
Published: September 2019

SummaryWorkflow scheduling with minimum cost is one of the most challenging problems for the users who need to execute a large‐scale scientific application on a cloud platform. However, traditional methods are hard to cover the highly complex applications and ignore the billing model of the public clouds. In this paper, we address the problem of scheduling a scientific application on cloud platform from the perspective of users. First, we propose a Satisfiability Modulo Theories (SMT) based algorithm to schedule a scientific application on cloud platform, the SMT algorithm constructs the scheduling problem to first‐order logic expressions and checks the expressions by solvers, which minimizes the number of Virtual Machine instances (VMs) allocated to the application. Furthermore, due to the hourly payment of cloud, we develop a heuristic algorithm called Multiple Strategies Algorithm (MSA) which determines the minimum instance hours of a scientific application deployed on VMs. At last, we combine the proposed SMT based algorithm and the MSA to a framework named SMT‐MSA, and compare it with other outstanding algorithms in experiments, the results show that, in most of cases, our algorithms reduce more cost than the other three methods which are HEFT, MSMD and IC‐PCPD2.
Biphenyl Diimide Based Novel Blue Emitters with Aggregation‐Induced Blue‐Shifted Emission Characteristics
Authors: Wang Zhijun , Song Ruitong , Zhang Yueyan , Zhang Tao , Zhu Xiangyu , Zeng Jiajie , Zhang Weidong , Zhao Zujin , Yan Ni , He Gang 
Published: September 2019

AbstractTwo biphenyl diimide (BPI) monomers containing seven‐membered imide rings and four conjugated aromatic diimides, BPI‐Ph, BPI‐Th, BPI‐Se and BPI‐Py, with unique aggregation‐induced blue‐shifted emission (AIBSE) properties, are reported. The crystal structures revealed that the imide backbones were twisted, leading to weaker 1D π‐stacking, which makes the compounds very different from other reported imides. Their cyclic voltammetry, UV/Vis absorption and fluorescence spectra, as well as DFT calculations, were investigated in detail. The photophysical properties and aggregation behaviors of BPI‐Ph, BPI‐Th, BPI‐Se and BPI‐Py in mixtures of THF/water were systematically studied. The intriguing AIBSE of the BPI‐containing compound was attributed to the lower reorganization energies in aggregates than in the solution phase, ascribed to the lack of π‐stacking resulting from the twisted seven‐membered rings, restricted intramolecular rotation (RIR) and weak intermolecular interactions in the solid state. Additionally, BPI‐Py‐based OLEDs exhibited good performance of Lmax, ηC,max, ηP,max and ηext,max up to 6014 cd m−2, 6.41 cd A−1, 5.50 lm W−1 and 3.85 %, respectively. The presented results provide a new strategy to design blue emitters in the future.
Research on Microstructure Evolution of Al–Al2Cu Eutectic by Regional Melting under Directional Solidification
Authors: Luo Lei , Wei Cen , Li Xiang‐Ming , Wang Xian 
Published: September 2019

AbstractAl–Al2Cu eutectic is prepared by regional melting through vacuum directional solidification furnace in an experiment. The effects of different pulling rates, heating power, and transition acceleration on the microstructure evolution of Al–Al2Cu eutectic under directional solidification are analyzed. Four constant growth rates of 3, 6, 9, and 15 mm min−1 are selected for the pulling rate. The primary Al2Cu phase will precede the coupled eutectic phase. The morphology of the irregular faceted primary Al2Cu phase is coarse and the feature of growth is transformed from faceted to non‐faceted as the pulling rate increases. The microstructure at three different heating powers is studied. With the increase of heating power, the primary Al2Cu phase in the alloy decreases, the eutectic structure increases, and the eutectic spacing of the alloy is obviously refined. The pulling rate is changed from 3 to 6 mm min−1, 6 to 9 mm min−1, and 9 to 15 mm min−1, respectively, in directional solidification for transition acceleration. The increase of the pulling rate will change the morphology of the primary Al2Cu phase and produce a partial rod eutectic structure. The lamellar eutectic spacing obtained by transition acceleration is smaller than that obtained by the same constant growth rate.
Vanadium‐Incorporated Metallic (1‐T) Molybdenum Sulfide Nanoroses for High‐Energy‐Density Asymmetric Supercapacitors
Authors: Lalwani Shubra , Sharma Raj Kishore , Singh Gurmeet , Kim Hansung 
Published: September 2019

AbstractThe metallic phase (1T) of molybdenum sulfide is critical, pertaining to its exceptional interlayer structure and metastability, but forms up with low content. Herein, 1T‐phase‐prominent vanadium‐incorporated MoS2 (MVS) nanoroses were synthesized through a hydrothermal process. A significant increase in 1T content (50 %) occurred with the addition of vanadium, enhancing the prompt diffusion of lithium ions by two orders. More exposed electroactive basal planes increased the number of redox active sites to 84 %, suggesting an excellent charge storage of 451 F g−1 at 1 A g−1. On assembling MVS with MnO2 to form an asymmetric cell (MnO2∥MVS), a high energy density (62.7 Wh kg−1 at 428 W kg−1) with a threefold increment from the MVS‖MVS symmetric cell (21.8 Wh kg−1 at 255 Wkg−1) was achieved. The asymmetric cell also exhibited a superior cycling stability with 98 % retention of its capacitance after 10 000 cycles.
Securing Internet of Things (IoT) with machine learning
Authors: Zeadally Sherali , Tsikerdekis Michail 
Published: September 2019

SummaryAdvances in hardware, software, communication, embedding computing technologies along with their decreasing costs and increasing performance have led to the emergence of the Internet of Things (IoT) paradigm. Today, several billions of Internet‐connected devices are part of the IoT ecosystem. IoT devices have become an integral part of the information and communication technology (ICT) infrastructure that supports many of our daily activities. The security of these IoT devices has been receiving a lot of attention in recent years. Another major recent trend is the amount of data that is being produced every day which has reignited interest in technologies such as machine learning and artificial intelligence. We investigate the potential of machine learning techniques in enhancing the security of IoT devices. We focus on the deployment of supervised, unsupervised learning techniques, and reinforcement learning for both host‐based and network‐based security solutions in the IoT environment. Finally, we discuss some of the challenges of machine learning techniques that need to be addressed in order to effectively implement and deploy them so that they can better protect IoT devices.
Performance analysis of adaptive MAC protocol in VANETs considering the potential impact on throughput and transmission delays
Authors: Nguyen VanDung , Khanh Tran Trong , Pham Xuan‐Qui , Lee Ga‐Won , Huh Eui‐Nam 
Published: September 2019

SummaryThe existing adaptive multichannel medium access control (MAC) protocols in vehicular ad hoc networks can adjust themselves according to different vehicular traffic densities. These protocols can increase throughput and guarantee a bounded transmission delay for real‐time safety applications. However, the optimized control channel interval is computed based on the maximum throughput while ignoring the strict safety packet transmission delay requirements. In this paper, we analyze the effects of the throughput and strict safety packet transmission delay with adaptive multichannel MAC protocols, such as connectivity‐aware MAC (CA MAC), adaptive multi‐priority distributed MAC (APDM), multi‐priority supported p‐persistent MAC (MP MAC), and variable control channel interval MAC (VCI) protocols. The performance and analysis results show that: (a) under a low data rate condition, CA MAC does not guarantee a strict safety packet transmission delay; (b) APDM not only satisfies the safety packet transmission requirement, but also provides the lowest safety packet transmission delay; (c) under a high data rate condition, we suggest APDM for use as an adaptive MAC protocol because it allows for high throughput for nonsafety packets and preserves low safety packet transmission delay; (d) under a low data rate condition with various data packet sizes, we suggest MP MAC for high throughput, which satisfies the safety packet transmission requirement; and (e) under low vehicle density and low data rate conditions, VCI can support high throughput. A balance between transmission delay and throughput must be considered to improve the optimal efficiency, reliability, and adaptability.
Rapamycin blocks the neuroprotective effects of sex steroids in the adult birdsong system
Authors: Kranz Thorsten M. , Lent Karin L. , Miller Kimberly E. , Chao Moses V. , Brenowitz Eliot A. 
Published: September 2019

AbstractIn adult songbirds, the telencephalic song nucleus HVC and its efferent target RA undergo pronounced seasonal changes in morphology. In breeding birds, there are increases in HVC volume and total neuron number, and RA neuronal soma area compared to nonbreeding birds. At the end of breeding, HVC neurons die through caspase‐dependent apoptosis and thus, RA neuron size decreases. Changes in HVC and RA are driven by seasonal changes in circulating testosterone (T) levels. Infusing T, or its metabolites 5α‐dihydrotestosterone (DHT) and 17 β‐estradiol (E2), intracerebrally into HVC (but not RA) protects HVC neurons from death, and RA neuron size, in nonbreeding birds. The phosphoinositide 3‐kinase (PI3K)‐Akt (a serine/threonine kinase)‐mechanistic target of rapamycin (mTOR) signaling pathway is a point of convergence for neuroprotective effects of sex steroids and other trophic factors. We asked if mTOR activation is necessary for the protective effect of hormones in HVC and RA of adult male Gambel's white‐crowned sparrows (Zonotrichia leucophrys gambelii). We transferred sparrows from breeding to nonbreeding hormonal and photoperiod conditions to induce regression of HVC neurons by cell death and decrease of RA neuron size. We infused either DHT + E2, DHT + E2 plus the mTOR inhibitor rapamycin, or vehicle alone in HVC. Infusion of DHT + E2 protected both HVC and RA neurons. Coinfusion of rapamycin with DHT + E2, however, blocked the protective effect of hormones on HVC volume and neuron number, and RA neuron size. These results suggest that activation of mTOR is an essential downstream step in the neuroprotective cascade initiated by sex steroid hormones in the forebrain.
Ecology of a widespread large omnivore, Homo sapiens, and its impacts on ecosystem processes
Authors: Root‐Bernstein Meredith , Ladle Richard 
Published: September 2019

Abstract

Discussions of defaunation and taxon substitution have concentrated on megafaunal herbivores and carnivores, but mainly overlooked the particular ecological importance of megafaunal omnivores. In particular, the Homo spp. have been almost completely ignored in this context, despite the extinction of all but one hominin species present since the Plio‐Pleistocene. Large omnivores have a particular set of ecological functions reflecting their foraging flexibility and the varied disturbances they create, functions that may maintain ecosystem stability and resilience. Here, we put the ecology of Homo sapiens in the context of comparative interspecific ecological roles and impacts, focusing on the large omnivore guild, as well as comparative intraspecific variation, focusing on hunter‐gatherers.

We provide an overview of the functional traits of H. sapiens, which can be used to spontaneously provide the functions for currently ecologically extinct or endangered ecosystem processes. We consider the negative impacts of variations in H. sapiens phenotypic strategies, its possible status as an invasive species, and the potential to take advantage of its learning capacities to decouple negative and positive impacts.

We provide examples of how practices related to foraging, transhumance, and hunting could contribute to rewilding‐inspired programs either drawing on hunter‐gatherer baselines of H. sapiens, or as proxies for extinct or threatened large omnivores. We propose that a greater focus on intraspecific ecological variation and interspecific comparative ecology of H. sapiens can provide new avenues for conservation and ecological research.
Plant species’ range type determines local responses to biotic interactions and land use
Authors: Welk Astrid , Welk Erik , Baudis Mathias , Böckelmann Jörg , Bruelheide Helge 
Published: September 2019

AbstractGeographic plant distribution is often assumed to be predominantly limited directly by the climatic tolerances of species. However, the role of climate is now known to be mainly an indirect one mostly mediating dispersal and establishment, species interactions, or habitat characteristics, which all are often modified by human land use. In these complex systems, negative biotic interactions are predicted to increase in relative importance toward benign climatic conditions. We tested this hypothesis experimentally by exposing plant species with different geographic distribution ranges to different climates, biotic interactions, and land use. Thereby, species predominantly distributed in regions with benign climatic conditions were expected to be better able to cope with negative biotic interactions than species from regions with environmentally stressful climatic conditions. We present results of a fully crossed two‐year transplantation field experiment replicated in 45 plots in three study regions along a precipitation gradient across Germany. We manipulated biotic interactions (presence/absence of competition and mollusk herbivory) in grasslands of different management regimes (meadows, mown pastures, pastures). The transplanted phytometers consisted of six congeneric species pairs, each representing one oceanic and one distinctly more continental range type. The oceanic range type is predominantly distributed in benign climatic conditions in Western Europe, while the more continental type is distributed in regions with more stressful climatic conditions in Eastern Europe. This experimental setting allowed us to study the impact of negative biotic interactions along an abiotic stress gradient under realistic land‐use conditions. Under competition and mollusk herbivory, growth performance was more strongly reduced in continental compared to oceanic species. Range types also differed in their responses to grassland management. Differences in survival between the congeneric species were found to be region‐specific and largely unaffected by biotic interactions and land use. In consequence, our results suggest that local responses to biotic interactions and land‐use practices of otherwise very similar plant species can differ strongly depending on species’ large‐scale geographical distribution. Regionally differing responses to biotic interactions also show that local conditions can drastically change responses expected from macroecological theory.
Thermal niche predictors of alpine plant species
Authors: Löffler Jörg , Pape Roland 
Published: September 2019

AbstractWithin the context of species distribution models, scrutiny arises from the choice of meaningful environmental predictors. Thermal conditions are not the sole driver, but are the most widely acknowledged abiotic driver of plant life within alpine ecosystems. We linked long‐term measurements of direct, plant‐relevant, near‐surface temperatures to plant species frequency. Across 47 sites located along environmental gradients within the Scandinavian mountain chain, the thermal preferences of 26 focal species of vascular plants, lichens, and bryophytes were explored. Based on partial least‐squares regression, we applied a relative importance analysis to derive inductively the thermal variables that were best related to a species’ frequency. To discover potential seasonal variability of thermal controls, analyses were both differentiated according to meteorological season and integrated across the entire year. The pronounced interspecies and temporal variability of thermal constraints revealed the thermal niches were much more nuanced and variable than they have commonly been represented. This finding challenges us to present, interrogate, and interpret data representing these thermal niches, which seems to be required in order to move beyond purely probabilistic and correlative descriptions of species’ range limits. Thus, this information will help improve predictions of species distributions in complex arctic‐alpine landscapes.