bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hydrophilic Chitosan Derivatives: Synthesis and Applications
Authors: Cohen Erez , Poverenov Elena 
Published: September 2022

AbstractPolymer alternatives sourced from nature have attracted increasing attention for applications in medicine, cosmetics, agriculture, food, water purification, and more. Among them, chitosan is the most versatile due to its full biodegradability, exceptional biocompatibility, multipurpose bioactivity, and low toxicity. Although remarkable progress has been made in its synthetic modification by using C3/C6 secondary/primary hydroxy (−OH) and the C2 amino (−NH2) active sites, its solubility under physiological conditions remains limited and has hampered larger‐scale adoption. This review summarizes different synthetic methods that increase chitosan‘s hydrophilicity and water solubility by using covalent modifications, namely amino acid addition, quaternary ammonium formation, phosphorylation, and carboxymethylation. We also review several applications for each type of substitution in fields such as cosmetics, medicine, agriculture, and water purification, and provide an outlook and perspective for future modifications and implementations.
Mechanistic Aspects on [3+2] Cycloaddition (32CA) Reactions of Azides to Nitroolefins: A Computational and Kinetic Study
Authors: Kawamura Meire Y. , Alegre‐Requena Juan V. , Barbosa Thaís M. , Tormena Cláudio F. , Paton Robert S. , Ferreira Marco A. B. 
Published: September 2022

Abstract[3+2] cycloadditions of nitroolefins have emerged as a selective and catalyst‐free alternative for the synthesis of 1,2,3‐triazoles from azides. We describe mechanistic studies into the cycloaddition/rearomatization reaction sequence. DFT calculations revealed a rate‐limiting cycloaddition step proceeding via an asynchronous TS with high kinetic selectivity for the 1,5‐triazole. Kinetic studies reveal a second‐order rate law, and 13C kinetic isotopic effects at natural abundance were measured with a significant normal effect at the conjugated olefinic centers of 1.0158 and 1.0216 at the α and β‐carbons of β‐nitrostyrene. Distortion/interaction‐activation strain and energy decomposition analyses revealed that the major regioisomeric pathway benefits from an earlier and less‐distorted TS, while intermolecular interaction terms dominate the preference for 1,5‐ over 1,4‐cycloadducts. In addition, the major regioisomer also has more favorable electrostatic and dispersion terms. Additionally, while static DFT calculations suggest a concerted but highly asynchronous Ei‐type HNO2 elimination mechanism, quasiclassical direct‐dynamics calculations reveal the existence of a dynamic intermediate.
An integrated CFD methodology for tracking fluid interfaces and solid distributions in a vortexing stirred tank
Authors: Pukkella Arjun Kumar , Subramanian Sivakumar 
Published: September 2022

AbstractDistribution of solid phase in a solid–liquid suspension being mixed in a vortexing, unbaffled stirred tank is difficult to model numerically. The need is to be able to predict the shape of the vortex (air–water interface) and the distribution of solids in the liquid domain. Typically, the problem is approached with assumptions about the shape of the interface to capture the solid distribution through a multi‐phase Eulerian model (doi: 10.1016/j.ces.2018.07.023). In this work, a multi‐step modelling framework for multi‐phase systems that have a free surface along with the dispersion of secondary phase(s) in the liquid domain is proposed. To demonstrate the method, it is applied to a laboratory‐scale vortexing unbaffled system reported in the literature (doi: 10.1021/ie071225m) and a pilot‐scale tank (doi: 10.1016/j.cej.2018.10.020). The predictions from the computational fluid dynamics model are compared with the experimental profiles of solid volume fractions. Using the model, the effects of solid density, particle size, particle loading, and impeller speed are investigated for the laboratory‐scale system. An interesting self‐similar nature in the axial distribution of solid is observed when the loading is varied from 0.5 to 10 volume percent.
Bimetal Covalent Organic Frameworks/Carbon Nanotube‐Derived Iron‐, Cobalt‐ and Nitrogen‐Codoped Catalysts for Efficient Oxygen Electrocatalysis and Zinc−Air Batteries
Authors: Mo Yiping , Liu Shanshan , Liu Guilin , Wang Gangqiang , Lu Wangyang 
Published: September 2022

AbstractThe preparation and research of high‐efficient bifunctional non‐noble metal electrocatalyst is the key to bolster the further development of Zinc−air batteries. Herein, we account the fabrication of a kind of Fe/Co/N‐codoped catalysts (CoFe‐COFbpda/CNT−X) derived from bimetallic COFs/carbon nanotube composites toward both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). The bipyridine were optioned and indited in the COFs to anchor metal ions (Fe), which can effectively keep back the migration and aggregation of metal ions during pyrolysis. The obtained CoFe‐COFbpda/CNT‐700 exhibits higher ORR catalytic performance, with half‐wave potential reaches 0.862 V and the limiting current density is 5.12 mA cm−2 in 0.1 M KOH solution. For OER, the CoFe‐COFbpda/CNT‐700 at the current density of 10 mA cm−2 is as low as 1.67 V and smaller Tafel slope compared to most oxygen electrocatalysts in 0.1 M KOH solution. Furthermore, the application of CoFe‐COFbpda/CNT‐700 as the air cathode in Zinc−air battery displays outstanding property and enhanced cycling stability compared with Pt/C−IrO2.
VFLF: A verifiable federated learning framework against malicious aggregators in Industrial Internet of Things
Authors: Zhou Zhou , Tian Youliang , Peng Changgen , Yang Nan , Long Shigong 
Published: September 2022

AbstractAs an important approach to overcome data silos and privacy concerns in deep learning, federated learning, which can jointly train the global model and keep data local, has shown remarkable performance in a range of industrial applications. However, federated learning still suffers from the problem that shared gradients may be subject to tampering, inference functions, and falsification. To address this issue, we propose a verifiable federated learning framework to deal with malicious aggregators. Initially, we propose a reputation calculation mechanism to solve the problem of selecting a reliable aggregator based on a multiweight subjective logic model. Furthermore, we design a verifiable federated learning scheme to ensure data confidentiality, integrity, and verifiability, as well as support the client's dynamic withdrawal. Security analyses indicate that our framework is secure against malicious adversaries. Furthermore, experimental results on real datasets show that our verifiable federated learning has high accuracy and feasible efficiency.
Influence of Polyfluorinated Side Chains and Soft‐Template Method on the Surface Morphologies and Hydrophobic Properties of Electrodeposited Films from Fluorene Bridged Dicarbazole Monomers
Authors: Possetto David , Pecnikaj Ilir , Marzari Gabriela , Orlandi Simonetta , Sereno Silvia , Cavazzini Marco , Pozzi Gianluca , Fungo Fernando 
Published: September 2022

AbstractA clear case of relationship between the monomer molecular structure and the capability of tuning the morphology of electrodeposited gas bubbles template polymer thin films is shown. To this end, a series of fluorene‐bridged dicarbazole derivatives containing either linear or terminally branched polyfluorinated side chains connected to the fluorene subunit were synthesized and their electrochemical properties were investigated. The new compounds underwent electrochemical polymerization over indium tin oxide electrodes to give hydrophobic films with nanostructural and morphological properties strongly dependent on the nature of the side chains. Gas bubbles templated electropolymerization was next achieved by the addition of tiny amounts of water to the monomer solutions, without using surfactants. Within the investigated set of molecules, the nanostructural properties of the soft‐templated films obtained from monomers bearing linear side chains could be fine‐tuned by adjusting electrochemical parameters, leading to superhydrophobic surfaces.
Design, Synthesis, and Evaluation of Neomycin‐Imidazole Conjugates for RNA Cleavage
Authors: Martin Céline , Bonnet Maurinne , Patino Nadia , Azoulay Stéphane , Di Giorgio Audrey , Duca Maria 
Published: September 2022

AbstractTargeting RNA with synthetic small molecules attracted much interest during recent years as a particularly promising therapeutic approach in a large number of pathologies spanning from genetic disorders, cancers as well as bacterial and viral infections. In this work, we took advantage of a known RNA binder, neomycin, to prepare neomycin‐imidazole conjugates mimicking the active site of ribonuclease enzymes able to induce a site‐specific cleavage of HIV‐1 TAR RNA in physiological conditions. These new conjugates were prepared using a straightforward synthetic methodology and were studied for their ability to bind the target, inhibit Tat/TAR interaction and induce selective cleavage using fluorescence‐based assays and molecular docking. We found compounds with nanomolar affinity, promising cleavage activity and the ability to inhibit Tat/TAR interaction with submicromolar IC50s.
Nickel Oxide Clusters on TiO2@Carbon Cloth Nanowires for Efficient Photocatalytic Oxidation of Formaldehyde under 420 nm LED Irradiation
Authors: Xu Jiayue , Jiang Haiqin , Rao Xi , Zhang Yongping 
Published: September 2022

AbstractIt is a great challenge to fabricate effective visible‐light‐driven photocatalysts to decompose indoor volatile organic pollutants in the air. Herein, rutile TiO2 nanorods were prepared on carbon cloth by means of a seed assisted hydrothermal method, and NiO clusters were loaded subsequently onto the TiO2 nanorods. Loading of NiO clusters enhances the absorption of visible light due to the surface plasma resonance (SPR) effect at the interface of NiO/TiO2. The degradation efficiency of the optimized sample reaches 94 % for formaldehyde under 420 nm LED irradiation, higher than value of 34 % obtained for TiO2. While under 365 nm LED light, the degradation rate obtained with the same sample compared with TiO2 decreases dramatically since 365 nm light cannot activate the NiO/TiO2 junction and NiO coverage blocks partly light absorption. The SPR effect for NiO/TiO2 facilitates the generation and transfer of photoinduced electron/hole pairs, thus enhancing the photocatalytic oxidation of gaseous formaldehyde under visible‐light irradiation.
Acetamidobenzoxazolone scaffold as a promising translocator protein (18 kDa, TSPO) marker for neuroinflammation imaging: Advancement in last decennial period
Authors: Adhikari Anupriya , Zhang Ming‐Rong , Tiwari Anjani Kumar 
Published: September 2022

AbstractInflammation has been linked to the onset and progression of a wide range of neuropathological disorders. The well‐conserved outer mitochondrial membrane 18 kDa translocator protein (TSPO) is perceived as an in vivo neuroinflammation marker. A dearth of a reference region, genetic disparity influencing the ligand's affinity for TSPO, and a substantial signal in the endothelium of the brain veins contributes toward complications in quantifying TSPO positron emission tomography (PET) image. Up to the present time several radiotracers based on different pharmacophore such as (R)[11C]PK11195, [18F]DPA714, [11C]PBR28, [11C]ER176, and many more have been recognized for envisaging the prominent TSPO level observed in neurological conditions. Recently acetamidobenzoxazolone (ABO) scaffold, a bicyclic ring system composed of a phenyl ring fused to a carbamate and its substituted radiolabelled analogues especially at C‐5 position has evidenced encouraging outcomes as next generation of TSPO PET ligands. Diverse ABO framework‐based TSPO ligands have been designed embracing imperative aspects such as lipophilicity, metabolic profile, and capability to penetrate the blood–brain barrier apart from least effect of polymorphism (rs6971). Over the years numerous systematic literature reviews compiling different structural class of TSPO ligands characterized on the grounds of their binding affinity and metabolite profile have been reported but none is especially focused toward a fascinating benzoxazolone scaffold. This review exclusively bestows an overview of the recent advancements on ABO derivatives with neuroinflammation imaging potential and emphases on the structural features accountable for visualizing TSPO in‐vivo with collation of published reports during last 10 years.
Additive manufacturing technology in mining engineering research
Authors: Feng Xiaowei , Carvelli Valter 
Published: September 2022

AbstractNowadays, additive manufacturing, or 3D printing (3DP), though not a new technology in many industrial fields, is still relatively novel in mining engineering. This study explored the application of 3D metal printing, 3D polylactic acid/acrylonitrile butadiene styrene printing, and 3D concrete printing in coal mining. Some examples of physical models established via 3DP technologies were studied in detail, namely, 3DP bolts, 3DP steel ladder beams, 3DP face plates, and 3DP metal arches, which were installed in scaled 3DP concrete prototype models of coal mine excavation. Through the comprehensive laboratory loading tests, the models could simulate the damage scenario highly similar to the real failures. The results show that the 3D printed physical models greatly improved the accuracy and reliability of experiments. On this basis, the conceptual design of a 3DP machine for physical models was proposed, which had the potential of resembling the strata deformation/collapse in natural scenarios. Through assessing the applicability of the additive manufacturing technology in mining engineering, this study aimed to further explore its potential applicability in other engineering contexts such as slope controlling, large underground engineering, and underground space stability.
From runoff contributor to runoff absorber: Spate irrigation on exclosures in Tigray's semi‐arid environment (Ethiopia)
Authors: Guyassa Etefa , Frankl Amaury , Jacob Miro , Zenebe Amanuel , Damtew Abebe , Tolera Motuma , Descheemaeker Katrien , Poesen Jean , Nyssen Jan 
Published: September 2022

AbstractDespite many years of establishment of exclosures in the semi‐arid environments of north Ethiopia for rehabilitation of degraded areas, its effectiveness is constrained by water deficit. There is lack of empirical data on the response of vegetation to additional water (spate irrigation) application. This study aimed to evaluate the effects of spate irrigation using storm runoff on the growth of trees in exclosures. Two exclosures (May Ba'ati and Adi Kolakol), in Dogu'a Temben district, Tigray, north Ethiopia, were used for this study. Each exclosure was divided in two blocks (irrigated and non‐irrigated) to allow comparison of change of vegetation using several diversity indices as well as contrasts in tree ring widths. The amount of spate irrigation water diverted onto the exclosures (762 mm) was in the same order of magnitude as the direct rainfall on the sites (645 mm). The results show that the irrigated exclosures have larger species richness, Shannon–Weaver diversity index, tree density, abundance, evenness and basal area than the non‐irrigated areas. Following low rainfall (353 mm) in 2015, these indices decreased in the non‐irrigated area, whereas most indices remained much higher in the irrigated area. The findings indicate that diverting runoff to exclosures results in an average 15% increase in ring width as compared to non‐irrigated trees. In addition, there is strong abstraction of storm runoff in gullies in the study area. Besides the promotion of forestry in washout semi‐arid areas of existing spate irrigation systems, we suggest to apply spate irrigation to exclosures in order to improve their productivity.
Apple orchards feed honey bees during, but even more so after, bloom
Authors: Steele Taylor N. , Schürch Roger , Ohlinger Bradley D. , Couvillon Margaret J. 
Published: September 2022

AbstractMany of the fruits that add diversity and nutrition to our diet are wholly or partially dependent upon flower‐visiting insects. For example, apples (Malus spp.) are self‐incompatible and therefore rely on insect pollinators for fruit development and seed production. Honey bees (Apis mellifera) are often migrated into these orchards when the apples are in bloom. While previous studies have focused on the impact of honey bees to fruit orchards, fewer studies have examined the reciprocal relationship of the orchards to honey bees, particularly if the bees are in the orchard for the entire foraging season, not just during bloom. Here we investigated the foraging dynamics of honey bees in apple orchards in Virginia for two full foraging seasons (April–October, 2018–2019). We decoded, mapped, and analyzed the waggle dances (n = 3710) made by returning foragers, which communicate the distance and direction from the hive to valuable resources, usually nectar or pollen. We found that bees foraged locally at <2 km throughout the season in both 2018 and 2019, with some long‐range recruitment of up to 11 km. Contrary to our expectations, apple blooms did not drive honey bee foraging. We determined in our calculations of percent (%) foraging that honey bees recruit more to the apple orchards after the bloom than during the bloom (29.4% vs. 18.6% in 2018 and 28.5% vs. 21.4% in 2019, respectively). Interestingly, honey bees recruited more to forests while the apples bloomed (36.9% and 25.7% in 2018 and 2019, respectively). Lastly, our odds ratio analysis, which includes a distance correction, indicates the honey bees were more than twice as likely to recruit to apple orchards in June, which is after the bloom, than in April or May, which is during the bloom. Our ground truthing revealed that post‐bloom apple orchards provided foraging opportunities on the growing understory of red and white clover (Trifolium spp.) and plantain (Plantago spp.). These data might therefore have important implications for best management practice decisions for bees located in fruit orchards.
Effects of preheating temperatures on β‐lactoglobulin structure and binding interaction with dihydromyricetin
Authors: Zhang Wenyuan , Guan Hui , Huang Dongjie , Zou Hui , Li Dapeng 
Published: September 2022

AbstractLow aqueous solubility limits the bioactivity and bioaccessibility of dihydromyricetin (DHM). Preheating treatment affects the loading efficiency of β‐lactoglobulin (β‐Lg) to polyphenols, but the mechanism remained unclear. In this study, a serial of temperatures (298 K, 318 K, 338 K, 358 K, and 373 K) were set to analyze the preheating effects on the loading efficiency of β‐Lg to DHM, and secondary structure change, binding interactions, and particle size distribution were measured and compared with discover the effects. β‐Lg preheated at 358 K possessed the highest binding percentage of 0.45, higher than 0.27, 0.30, 0.36, and 0.40 at 298 K, 318 K, 338 K, and 373 K, the exposure of inside hydrophobic residues contribute the hydrophobic interaction with DHM. Fluorescence quenching and molecular docking analysis showed that DHM tend to bind to β‐Lg preheated at 358 K with a binding constant of 1.76 × 105 L mol−1 and a binding score of −5.84 kcal mol−1, higher than that of other temperatures. Particle size distribution showed that Z‐average size at 358 K was 16.34 nm, significantly higher than others of 7.64, 8.06, 6.84, and 13.4 nm. Preheating unfolded the structure of β‐Lg, exposing the internal residues and enhancing the interaction with DHM.
Dyskalemia in people at increased risk for heart failure: findings from the heart ‘OMics’ in AGEing (HOMAGE) trial
Authors: Monzo Luca , Ferreira João Pedro , Cleland John G.F. , Pellicori Pierpaolo , Mariottoni Beatrice , Verdonschot Job A.J. , Hazebroek Mark R. , Collier Tim J. , Cuthbert Joe J. , Pieske Burkert , Edelmann Frank , Petutschnigg Johannes , Khan Javed , Ahmed Fozia Z. , Girerd Nicolas , Bozec Erwan , Díez Javier , González Arantxa , Clark Andrew L. , Cosmi Franco , Staessen Jan A. , Heymans Stephane , Rossignol Patrick , Zannad Faiez 
Published: September 2022

AbstractAimsIn people at risk of heart failure (HF) enrolled in the Heart ‘OMics’ in AGEing (HOMAGE) trial, spironolactone reduced circulating markers of collagen synthesis, natriuretic peptides, and blood pressure and improved cardiac structure and function. In the present report, we explored factors associated with dyskalaemia.Methods and resultsThe HOMAGE trial was an open‐label study comparing spironolactone (up to 50 mg/day) versus standard care in people at risk for HF. After randomization, serum potassium was assessed at 1 and 9 months and was defined as low when ≤3.5 mmol/L (hypokalaemia) and high when ≥5.5 mmol/L (hyperkalaemia). Multivariable logistic regression models were constructed to identify clinical predictors of dyskalaemia. A total of 513 participants (median age 74 years, 75% men, median estimated glomerular filtration rate 71 mL/min/1.73 m2) had serum potassium available and were included in this analysis. At randomization, 88 had potassium < 4.0 mmol/L, 367 had potassium 4.0–5.0 mmol/L, and 58 had potassium > 5.0 mmol/L. During follow‐up, on at least one occasion, a serum potassium < 3.5 mmol/L was observed in 6 (1.2%) and <4.0 mmol/L in 46 (9%) participants, while a potassium > 5.0 mmol/L was observed in 38 (8%) and >5.5 mmol/L in 5 (1.0%) participants. The median (percentile25−75) increase in serum potassium with spironolactone during the study was 0.23 (0.16; 0.29) mmol/L. Because of the low incidence of dyskalaemia, for regression analysis, hypokalaemia and hyperkalaemia thresholds were set at <4.0 and >5.0 mmol/L, respectively. The occurrence of a serum potassium > 5.0 mmol/L during follow‐up was positively associated with the presence of diabetes mellitus {odds ratio [OR]: 1.21 [95% confidence interval (CI) 2.14; 3.79]} and randomization to spironolactone (OR: 2.83 [95% CI 1.49; 5.37]). Conversely, the occurrence of a potassium concentration < 4.0 mmol/L was positively associated with the use of thiazides (OR: 2.39 [95% CI 1.32; 4.34]), blood urea concentration (OR: 2.15 [95% CI 1.34; 3.39] per 10 mg/dL), and history of hypertension (OR: 2.32 [95% CI 1.02; 5.29]) and negatively associated with randomization to spironolactone (OR: 0.30 [95% CI 0.18; 0.52]).ConclusionsIn people at risk for developing HF and with relatively normal renal function, spironolactone reduced the risk of hypokalaemia and, at the doses used, was not associated with the occurrence of clinically meaningful hyperkalaemia.