bluuebunny/crossref_metadata_2025_split huggingface dataset:
Simulating Stirred Tank Reactor Characteristics with a Lattice Boltzmann CFD Code
Authors: Kersebaum Jule , Flaischlen Steffen , Hofinger Julia , Wehinger Gregor D. 
Published: December 2023

AbstractAlthough mixing in stirred tanks is common in the chemical and process industry, it is complex and not fully understood. In recent years, computational fluid dynamics (CFD) simulations with large eddy simulation turbulence models have become an important modeling tool. In this study, its current state for applicability to stirred tanks was evaluated. First, the power characteristics of different impellers were simulated and compared with experimental data. Second, Rushton and pitched blade turbines were validated in terms of the local velocity components, dissipation rates, and the trailing vortex. Finally, mixing times for different viscosity ratios were obtained from the CFD results and compared with a literature study. Hydrodynamics can be well predicted. However, mixing times for viscosity ratios larger than 1:100 are error‐prone.
Critical Assessment of pH‐Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases?
Authors: Bertsch Esteban , Suñer Sebastián , Pinheiro Silvana , Zamora William J. 
Published: December 2023

AbstractThe front cover artwork is provided by CBio3 Laboratory and Computational Toxicology and Artificial Intelligence Laboratory (LaToxCIA) both at the University of Costa Rica. The image shows the formalisms commonly used to determine the pH‐dependent lipophilicity profile of ionizable compounds. Herein, for 4‐phenylbutylamine it is accurately predicted when the apparent ion pair partitioning is considered. Read the full text of the Research Article at 10.1002/cphc.202300548.
QuEChERS as alternative extraction procedure in doping analyses
Authors: Derwand Daniel , Rzeppa Sebastian , Voss Sven C. , Zschiesche Annette , Keiler Annekathrin M. 
Published: December 2023

AbstractQuEChERS is a dispersive solid phase extraction commonly applied in food analysis for residues, such as pesticides or mycotoxins for more than 20 years. Due to the quick and easy sample preparation procedure, a QuEChERS method based on ammonium acetate combined with formic acid in acetonitrile was tested for the preparation of urine samples for doping control purposes. Testing urine samples with different pH and specific gravity, using the combination of 10 M ammonium acetate with 3% formic acid in acetonitrile, 312 out of 342 tested compounds could be extracted at their respective minimum required performance levels according to the World Anti‐Doping Agency (WADA) technical documents. For nine selected analytes representing six categories of WADA's Prohibited List, we validated the QuEChERS extraction method fulfilling WADA's requirements for a confirmation procedure of the nonthreshold substances investigated. Especially for the intact stanozolol‐glucuronides analyzed by high‐resolution mass spectrometry, the described extraction method might be an alternative for confirmation procedures as it is time‐ and cost‐saving compared with the commonly applied solid phase extraction.
Storage stability of phosphatidylethanol homologues in whole blood and dried blood spots of nonalcoholics at different temperatures over 60 days
Authors: Herzog Josefine , Skopp Gisela , Musshoff Frank , Hartung Benno 
Published: December 2023

AbstractPhosphatidylethanol (PEth) has recently become a popular direct alcohol marker for evaluating drinking behavior. This study aimed at gaining further information on the long‐term stability of five PEth homologues (16:0/18:1, 16:0/18:2, 16:0/20:4, 18:0/18:1, 18:0/18:2) in whole blood (WB) and dried blood spots (DBS) stored at −80°C, 4°C, and room temperature (18°C) over a period of 60 days. Venous blood was taken from 10 volunteers (five females and five males, aged 21–40 years) with a moderate drinking behavior and a negative breath alcohol test at the time of collection. 100 μL aliquots of WB were prepared in addition to 20 μL DBS samples. The initial PEth concentrations were determined on the day of the blood collection. On days 1, 3, 5, 7, 11, 17, 40, and 60, DBS were analyzed in triplicate by means of LC–MS/MS. On these days, WB aliquots having been stored until that time were used to create further DBS in triplicate, which were subsequently stored at 18°C and analyzed in a single batch after day 60. All homologues, except PEth 16:0/20:4, were stable at −80°C in DBS and WB for 60 days. The initial PEth 16:0/18:1 concentrations remained stable in both DBS and WB in all but one volunteer's specimen at 4 and 18°C. Apart from this exception, simultaneously detected PEth homologues 16:0/18:2, 18:0/18:1, and 18:0/18:2 remained stable over at least 40 days in DBS. Nevertheless, the storage time between sample collection and analysis should be kept as short as possible if an ethanol‐free sample cannot be ensured.
Biomass allocation and plant morphology explain the difference in shrub species abundance in a temperate forest
Authors: Markgraf Rudiger , Doyon Frédérik , Delagrange Sylvain , Kneeshaw Daniel 
Published: December 2023

AbstractIn forested ecosystems, shrubs must succeed in persisting in low‐light environments, while simultaneously having the ability to rapidly expand and occupy newly created canopy openings, yet little is known about the traits that make this possible. We hypothesize that shrub species that are abundant in the understory exhibit a specific set of functional traits that define their ability to persist during unfavorable periods and to rapidly exploit newly created habitats. We tested this by comparing field‐measured functional traits such as biomass allocation, leaf display, crown morphology, and leaf traits, across individual size classes and two gap‐forest environments of five shrub species. We observed significant differences in traits between species, size classes, and gap‐forest environments. These differences were primarily related to biomass allocation traits, followed by leaf display, crown morphology, and leaf traits. Abundant shrubs like mountain maple (Acer spicatum) and hazelnut (Corylus cornuta) invested significantly more biomass in roots, had a larger total leaf area, and displayed leaves in a more efficient manner to intercept light. The high investment in root biomass can be interpreted as shrubs exploiting the persistence and colonization strategy through resprouting. Permanent sub‐canopy status likely explains the importance of efficient leaf display, wherein abundant shrubs had a large leaf area with minimal support structures.
An outbreak of Gynanisa maja (Lepidoptera: Saturniidae) larvae in the south‐eastern lowveld of Zimbabwe
Authors: Tarugara Allan , Mandinyenya Bob , Clegg Bruce W. 
Published: December 2023

AbstractThe larvae of speckled emperor moths (Gynanisa maja) are important plant defoliators in savanna ecosystems of southern Africa and a valuable food resource for indigenous communities. Population explosions of G. maja larvae can negatively impact an area's primary productivity thereby altering herbivory patterns and associated ecosystem processes. Harvests of the larvae enhance socio‐economic livelihoods of local people by providing a source of protein and improving household incomes. We report on a population outbreak of G. maja larvae that occurred in south‐eastern Zimbabwe between December 2022 and January 2023 and discuss the ecological and social significance of the event. A total biomass weight of 5811 tons of G. maja larvae was estimated over the area of the outbreak and extensive defoliation was recorded in Colophospermum mopane trees. We could not associate the outbreak with any obvious environmental conditions and speculate that it may have been caused by subtle triggers that are not easily identified.
A circuit model of electrical wiring nearby building structure for lightning surge analysis
Authors: Dei Hideyuki , Ikeda Yoki , Nagaoka Naoto 
Published: December 2023

AbstractA model expressing beams, pillars, and electrical wiring in a building for lightning surge simulation by circuit analysis method is proposed in this paper. The proposed model expresses the self‐surge impedance of the electrical wiring as a function of the distance between conductors and the radius of the electrical wiring. The mutual impedance is expressed by the distance between the surfaces of a structure and a nearby wire instead of the distance between the conductor centers. In the case of two conductors having far different radii in proximity, the distribution of electromagnetic fields around the two conductors is similar in horizontal and vertical arrangements. Thus, the electrical wiring nearby pillars can be treated as a horizontal conductor. The circuit analysis results show that the voltage difference generated between the structure and the electrical wiring is calculated more precisely by the proposed model than by the conventional model.
Navigating the microenvironment with flip and turn under quadrupole magnetophoretic steering control: Nanosphere‐ and nanorod‐coated microbead
Authors: Chong Wai Hong , Chan Derek Juinn Chieh , Liu Chun‐Zhao , Lim JitKang 
Published: December 2023

AbstractThe spatiotemporal accuracy of microscale magnetophoresis has improved significantly over the course of several decades of development. However, most of the studies so far were using magnetic microbead composed of nanosphere particle for magnetophoretic actuation purpose. Here, we developed an in‐house method for magnetic sample analysis called quadrupole magnetic steering control (QMSC). QMSC was used to study the magnetophoretic behavior of polystyrene microbeads decorated with iron oxide nanospheres‐coated polystyrene microbeads (IONSs‐PS) and iron oxide nanorods‐coated polystyrene microbeads (IONRs‐PS) under the influence of a quadrupole low field gradient. During a 4‐s QMSC experiment, the IONSs‐PS and IONRs‐PS were navigated to perform 180° flip and 90° turn formations, and their kinematic results (2 s before and 2 s after the flip/turn) were measured and compared. The results showed that the IONRs‐PS suffered from significant kinematic disproportion, translating a highly uneven amount of kinetic energy from the same magnitude of magnetic control. Combining the kinematic analysis, transmission electron microscopy micrographs, and vibrating sample magnetometry measurements, it was found that the IONRs‐PS experienced higher fluid drag force and had lower consistency than the IONSs‐PS due to its extensive open fractal nanorod structure on the bead surface and uneven magnetization, which was attributed to its ferrimagnetic nature.
First‐Principle Density Functional Theory‐Derived Nonleaded KSn1−xGexI3‐Based Perovskite Solar Cells: A Theoretical Study
Authors: Chauhan Asha , Oudhia Anjali 
Published: December 2023

The lead toxicity and instability of conventional all‐inorganic lead halide perovskites hinder the production of efficient and stable nontoxic perovskite solar cells (PSCs), which prompts the search for viable nonleaded substitutes for photovoltaic (PV) applications. The present study investigates the optoelectronic characteristics of proposed lead‐free orthorhombic perovskites KSn1−xGexI3 (x = 0, 0.5, 1) via first‐principle density functional theory (DFT), to get an insight into their PV applicability. DFT computation with generalized gradient approximation of Perdew–Burke–Ernzerhof exchange–correlation is performed to extract the parameters such as bandgap, mobility, dielectric constant, conduction band minima and valence band maxima of KSnI3, KSn0.5Ge0.5I3, and KGeI3 to demonstrate their capability as a functional layer in PSCs. These characteristics have been utilized to simulate PSCs. The simulated devices FTO/SnO2/KSnI3/Spiro‐OMeTAD/Au, FTO/SnO2/KSn0.5Ge0.5I3/Spiro‐OMeTAD/Au, and FTO/SnO2/KGeI3/Spiro‐OMeTAD/Au exhibit the efficiency of 8.23%, 8.89%, and 4.12%, respectively. Thereafter, the most effective KSn0.5Ge0.5I3‐cell with an efficiency of 8.89% is selected for additional optimization of thickness, defect density, and doping concentration to achieve maximum efficiency. The distinctive green proposes KSn0.5Ge0.5I3‐PSC, with an optimized efficiency of 20.29% stands out among the top PSC technologies. Future research on this subject will focus on synthesizing the proposed novel KSn0.5Ge0.5I3‐PSC and evaluating the performance of the KGeI3‐PSC.
NaGdF4:Yb,Er@ZIF‐8/MnO2 for photocatalytic removal of organic pollutants and pathogenic bacteria
Authors: Shu Yue , Zhao Yue , Linghu Xiaoyu , Liu Wenqi , Shan Dan , Zhang Changyuan , Yi Ran , Li Xiang , Wang Baiqi 
Published: December 2023

AbstractIn the field of environmental science, efficient removal of organic pollutants and pathogenic bacteria from wastewater using a photocatalytic process that responds to the full spectrum of sunlight is crucial. In this study, a highly effective nanoheterojunction called NaGdF4:Yb,Er@zeolitic imidazolate framework‐8/manganese dioxide (NaGdF4:Yb,Er@ZIF‐8/MnO2, UCZM) was synthesized. This nanoheterojunction exhibits a remarkable ability to respond to the entire range of ultraviolet, visible, and infrared light. Under simulated sunlight, UCZM demonstrated outstanding performance in degrading malachite green dye, with a degradation efficiency of 92.6% within 90 min. Moreover, UCZM completely inactivated both Staphylococcus aureus and Escherichia coli within 20 min under simulated sunlight. Mechanistic studies revealed that NaGdF4:Yb,Er played a crucial role in activating ZIF‐8 and MnO2 through Förster resonance energy transfer, facilitating the photocatalytic process. The formation of a Z‐type heterojunction in UCZM promoted the efficient separation of photogenerated carriers. Furthermore, UCZM exhibited excellent biosafety properties. This study represents the first exploration of a composite material composed of UCNPs, ZIF‐8, and MnO2 for photocatalytic applications. The findings highlight the potential of this novel nanoheterojunction design, which exhibits a full spectral response, for tackling water pollution through efficient photocatalytic degradation of organic pollutants and inactivation of pathogenic bacteria.image
A pXRF‐based geochemical dataset of typical boreholes in Xuancheng Qiaomaishan copper–sulphur deposit
Authors: Zhang Mingming , Jiao Junqin , Zhou Guoyu , Li Siyang , Wang Chengbao , Long Jinxiao , Ge Can , Wang Liang , Fang Hongdong 
Published: December 2023

AbstractDrilled cores provide first‐hand data for deposit research. The element compositions at different depths of cores are an important basis for evaluating the reserves of mineral deposits. Therefore, a dataset containing a complete drill core element content has great value on practicality. In this study, a pXRF analyser was used to measure the element contents in eight cores of the Xuancheng Qiaomaishan copper–sulphur deposit ZK16 + 02, ZK16 + 03, ZK16 + 04, ZK1804, ZK18 + 02, ZK1403, ZK1602, and ZK1604, and a geochemical dataset was obtained. The dataset includes Cu, S, Fe, W, Mg, Al, Si, As, Mn, Co, Ni, Zn, Se, Ti, V, Cr, Ca, Cl, P, Sr, Y, Zr, Nb, Mo, Pb, Th, U, and other 27 major and trace elements. Based on this dataset, the vertical variation pattern of main and trace element content in drill cores can be examined, the distributions of elements in full hole or exploration line profile can be drawn, and element correlation analysis and principal component analysis can be performed.
A detrital zircon dataset for the eastern Central China Orogenic Belt (East Qinling, Dabie and Sulu orogens)
Authors: Chai Rong , Yang Jianghai , Deng Tao , Hu Xiumian 
Published: December 2023

AbstractThe Qinling‐Dabie‐Sulu orogen is the eastern part of the Central China Orogenic Belt. Looking back on previous studies of the sedimentary record we systematically compiled the dataset of detrital zircon U–Pb ages and Hf isotopes for this orogenic belt. The dataset incorporates a comprehensive compilation of 32,449 detrital zircon U–Pb ages and 979 Hf isotopes. The findings demonstrate that distinct tectonic units within the orogenic belt exhibit unique tectonic evolution histories during various geological epochs. This dataset can be used to constrain the tectonic framework and orogenic evolution including ocean subduction, continental collision and orogen exhumation. It can be integrated with other geological datasets to improve our understanding of the Central Orogenic Belt in China, and possibly plate tectonics globally.
Labour migration market and policy failure: A comparative study of the Philippines and Nepal
Authors: Adhikari Santosh , Khatri Bimala 
Published: December 2023

AbstractLabour migration is one of many strategies adopted by developing countries to achieve economic growth, but its success varies across countries. Migrant workers often face issues related to their welfare and protection at their workplace due to information asymmetries and power imbalances in the labour market. This study compares the policies and initiatives of the Philippines and Nepal, aligning them with the Decent Work agenda of the Sustainable Development Goals. The study's findings underscore the importance of considering various factors that impact the welfare and protection of migrant workers to achieve sustainable socio‐economic growth in labour sending countries.
Integrated transcriptomics, proteomics, and functional analysis to characterize the tissue‐specific small extracellular vesicle network of breast cancer
Authors: Shen Lesang , Huang Huanhuan , Wei Zichen , Chen Wuzhen , Li Jiaxin , Yao Yao , Zhou Jun , Liu Jian , Sun Shanshan , Xia Wenjie , Zhang Ting , Yu Xiuyan , Shen Jun , Wang Weilan , Jiang Jingxin , Huang Jian , Jiang Ming , Ni Chao 
Published: December 2023

AbstractSmall extracellular vesicles (sEVs) are essential mediators of intercellular communication within the tumor microenvironment (TME). Although the biological features of sEVs have been characterized based on in vitro culture models, recent evidence indicates significant differences between sEVs derived from tissue and those derived from in vitro models in terms of both content and biological function. However, comprehensive comparisons and functional analyses are still limited. Here, we collected sEVs from breast cancer tissues (T‐sEVs), paired normal tissues (N‐sEVs), corresponding plasma (B‐sEVs), and tumor organoids (O‐sEVs) to characterize their transcriptomic and proteomic profiles. We identified the actual cancer‐specific sEV signatures characterized by enriched cell adhesion and immunomodulatory molecules. Furthermore, we revealed the significant contribution of cancer‐associated fibroblasts in the sEV network within the TME. In vitro model‐derived sEVs did not entirely inherit the extracellular matrix‐ and immunity regulation‐related features of T‐sEVs. Also, we demonstrated the greater immunostimulatory ability of T‐sEVs on macrophages and CD8+ T cells compared to O‐sEVs. Moreover, certain sEV biomarkers derived from noncancer cells in the circulation exhibited promising diagnostic potential. This study provides valuable insights into the functional characteristics of tumor tissue‐derived sEVs, highlighting their potential as diagnostic markers and therapeutic agents for breast cancer.
Nobiletin Alleviated Epithelial–Mesenchymal Transition of Hepatocytes in Liver Fibrosis Based on Autophagy—Hippo/YAP Pathway
Authors: Hao Yuting , Feng Dongliang , Ye Huarui , Liao Wenzhen 
Published: December 2023

ScopeThe current researches indicated that the epithelial–mesenchymal transition (EMT) of hepatocytes plays a crucial role in the development of liver fibrosis. To date, there is a paucity of literature regarding the impact of nobiletin (NOB) on liver fibrosis. This study investigates the inhibitory effect of NOB on EMT in hepatocytes during the progression of liver fibrosis and its underlying mechanism.Methods and resultsThe findings demonstrated that NOB significantly suppresses liver fibrosis in carbon tetrachloride (CCl4)‐induced mice by reducing inflammation and fiber deposition in the liver. Moreover, NOB mitigates EMT in hepatocytes, concurrently alleviating inflammatory status and reducing the production of reactive oxygen species (ROS) generation. The comprehensive investigation reveals that the hepatoprotective effect of NOB in liver fibrosis is attributed to autophagy activation, as evidenced by a significant increase in LC3 II expression and p62 degradation upon NOB treatment. Additionally, NOB activates the Hippo/YAP pathway by downregulating YAP and its downstream targets in liver fibrosis, which is regulated by autophagy based on experiments with chloroquine (CQ), 3‐methyladenine (3‐MA), and siYAP intervention.ConclusionTherefore, this study provides evidences that NOB can protect hepatocytes from undergoing EMT during liver fibrosis by inducing autophagy and subsequently modulating the Hippo/YAP pathway.
Ultra‐low dose CT scanning for PET/CT
Authors: Mostafapour Samaneh , Greuter Marcel , van Snick Johannes H. , Brouwers Adrienne H. , Dierckx Rudi A. J. O. , van Sluis Joyce , Lammertsma Adriaan A. , Tsoumpas Charalampos 
Published: December 2023

AbstractBackgroundThe use of computed tomography (CT) for attenuation correction (AC) in whole‐body PET/CT can result in a significant contribution to radiation exposure. This can become a limiting factor for reducing considerably the overall radiation exposure of the patient when using the new long axial field of view (LAFOV) PET scanners. However, recent CT technology have introduced features such as the tin (Sn) filter, which can substantially reduce the CT radiation dose.PurposeThe purpose of this study was to investigate the ultra‐low dose CT for attenuation correction using the Sn filter together with other dose reduction options such as tube current (mAs) reduction. We explore the impact of dose reduction in the context of AC‐CT and how it affects PET image quality.MethodsThe study evaluated a range of ultra‐low dose CT protocols using five physical phantoms that represented a broad collection of tissue electron densities. A long axial field of view (LAFOV) PET/CT scanner was used to scan all phantoms, applying various CT dose reduction parameters such as reducing tube current (mAs), increasing the pitch value, and applying the Sn filter. The effective dose resulting from the CT scans was determined using the CTDIVol reported by the scanner. Several voxel‐based and volumes of interest (VOI)‐based comparisons were performed to compare the ultra‐low dose CT images, the generated attenuation maps, and corresponding PET images against those images acquired with the standard low dose CT protocol. Finally, two patient datasets were acquired using one of the suggested ultra‐low dose CT settings.ResultsBy incorporating the Sn filter and adjusting mAs to the lowest available value, the radiation dose in CT images of PBU‐60 phantom was significantly reduced; resulting in an effective dose of nearly 2% compared to the routine low dose CT protocols currently in clinical use. The assessment of PET images using VOI and voxel‐based comparisons indicated relative differences (RD%) of under 6% for mean activity concentration (AC) in the torso phantom and patient dataset and under 8% for a source point in the CIRS phantom. The maximum RD% value of AC was 14% for the point source in the CIRS phantom. Increasing the tube current from 6 mAs to 30 mAs in patients with high BMI, or with arms down, can suppress the photon starvation artifact, whilst still preserving a dose reduction of 90%.ConclusionsIntroducing a Sn filter in CT imaging lowers radiation dose by more than 90%. This reduction has minimal effect on PET image quantification at least for patients without Body Mass Index (BMI) higher than 30. Notably, this study results need validation using a larger clinical PET/CT dataset in the future, including patients with higher BMI.