bluuebunny/crossref_metadata_2025_split huggingface dataset:
Phase Transitions and Ion Transport in Lithium Iron Phosphate by Atomic‐Scale Analysis to Elucidate Insertion and Extraction Processes in Li‐Ion Batteries
Authors: Šimić Nikola , Jodlbauer Anna , Oberaigner Michael , Nachtnebel Manfred , Mitsche Stefan , Wilkening H. Martin R. , Kothleitner Gerald , Grogger Werner , Knez Daniel , Hanzu Ilie 
Published: June 2024

AbstractLithium iron phosphate (LiFePO4, LFP) serves as a crucial active material in Li‐ion batteries due to its excellent cycle life, safety, eco‐friendliness, and high‐rate performance. Nonetheless, debates persist regarding the atomic‐level mechanisms underlying the electrochemical lithium insertion/extraction process and associated phase transitions. A profound clarity on the fundamental lithium storage mechanisms within LFP is achieved through meticulous scanning transmission electron microscopy (STEM) and selected area electron diffraction (SAED) imaging. This study shows systematical tracking of lithium ions within their respective channels and unveils the phase distribution within individual LFP crystallites not only quantitatively but also at unprecedented atomic‐level resolution. Incontrovertible evidence of the co‐existence of segregated yet only partially lithiated LixFePO4 regions in electrochemically delithiated LFP crystals are provided using correlative electron microscopic methods and data analysis. Remarkably, by directly tracing ion transport within lithium channels a diffusion coefficient range (10−13–10−15 cm2s−1) for correlated lithium ion motion in LFP is estimated and Funke's ion transport jump relaxation model is validated experimentally for the first time. These findings significantly advance the understanding of olivine‐type materials, offering invaluable insights for designing superior battery materials.
Carbon Atom Modulation of 2H‐MoS2 Promotes Sodium Storage Kinetics by a Unique “Intercalation‐Conversion” Mechanism
Authors: Liu Zhendong , Cai Hui , Wang Fei , Quan Zhuohua , Xiong Ting , Tian Min , Lu Qiuhong , Ye Chong , Zhang Chengzhi , Tan Jun 
Published: June 2024

AbstractHigh theoretical capacity, stabilized and layered 2H phase molybdenum disulfide (2H) is regarded as a promising material for superior kinetics anode in sodium ion battery, but the inherent semiconducting properties and sluggish sodium ions diffusion limit the development of 2H based anode. Hence, this study builds a unique metalloid phase with high electronic conductivity and suitable layer structure by screening non‐metallic carbon atoms doped in 2H (2H‐C). As experimental and simulation results, 2H‐C of metalloid properties after carbon atom modulation exhibit superior sodium storage kinetics and reversibility by a unique mechanism that promotes ion intercalation under high voltage window, and further good for the later uniformly conversion at lower voltage (intercalation‐conversion mechanism). The 2H‐C anode material delivers a remarkable reversible capacity of 156 mAh g−1 at ultra‐high 100.0 A g−1, long‐term life of 6000 cycles, and superior performance at low temperatures of −10 °C. Otherwise, 2H‐C/Na3V2(PO4)3 full cell also performs charge/discharge capacity of 80.0/76.7 mAh g−1 with 87% capacity retention after 140 cycles at 0 °C. This discovery further explores the unique mechanism and application of 2D layered materials in sodium‐ion battery anodes for fast kinetics under extreme conditions.
Volatility analysis and forecasting of vegetable prices using an ARMA‐GARCH model: An application of the CF filter and seasonal adjustment method to Korean green onions
Authors: Qiao Yiyang , Ahn Byeong‐il 
Published: June 2024

AbstractThe vegetable market experiences significant price fluctuations due to the complex interplay of trend, cyclical, seasonal, and irregular factors. This study takes Korean green onions as an example and employs the Christiano–Fitzgerald filter and the CensusX‐13 seasonal adjustment methods to decompose its price into four components: trend, cyclical, seasonal and irregular fluctuations. To estimate the price volatility and forecast future prices, we apply an ARMA‐GARCH model and use various statistical measures to assess the prediction accuracy. The empirical results demonstrate the effectiveness of ARMA(1, 2)‐GARCH(1, 1) model in modeling and forecasting the seasonally adjusted price of Korean green onions. Our study provides an important reference for expanding research in the field of vegetable price fluctuations and formulating strategies for stabilizing prices. [EconLit Citations: Q11, C22, Q02].
Structurally Modulated Formation of Cyanine J‐Aggregates with Sharp and Tunable Spectra for Multiplexed Optoacoustic and Fluorescence Bioimaging
Authors: Zhang Chaobang , Wu Yinglong , Zeng Fang , Wen Yubei , Chen Jiawei , Deng Gaowei , Zhang Liangliang , Zhao Shulin , Wu Shuizhu , Zhao Yanli 
Published: June 2024

AbstractJ‐aggregation brings intriguing optical and electronic properties to molecular dyes and significantly expands their applicability across diverse domains, yet the challenge for rationally designing J‐aggregating dyes persists. Herein, we developed a large number of J‐aggregating dyes from scratch by progressively refining structure of a common heptamethine cyanine. J‐aggregates with sharp spectral bands (full‐width at half‐maximum≤38 nm) are attained by introducing a branched structure featuring a benzyl and a trifluoroacetyl group at meso‐position of dyes. Fine‐tuning the benzyl group enables spectral regulation of J‐aggregates. Analysis of single crystal data of nine dyes reveals a correlation between J‐aggregation propensity and molecular arrangement within crystals. Some J‐aggregates are successfully implemented in multiplexed optoacoustic and fluorescence imaging in animals. Notably, three‐color multispectral optoacoustic tomography imaging with high spatiotemporal resolution is achieved, owing to the sharp and distinct absorption bands of the J‐aggregates.
A Halogen‐Bonded Fluorescent Molecular Photoswitch: Transition from 3D Cubic Lattice to 1D Helical Superstructure for Polarization Inversion of Circularly Polarized Luminescence
Authors: Li Shan , Wang Jingjing , Tian Meng , Meng Xianyu , Wang Jingxia , Guo Jinbao 
Published: June 2024

AbstractThe fabrication of materials that can switch between circularly polarized luminescence (CPL) signals is both essential and challenging. Here, two new halogen‐bonded fluorescent molecular photoswitches, namely, HB‐switch 1 and HB‐switch 2, containing α‐cyano‐substituted diarylethene compounds with different end groups were developed. Upon exposure to specific UV or visible light wavelengths, they exhibited controllable and reversible Z/E photoisomerization. When these switches were integrated into blue‐phase liquid crystals (BPLCs), the temperature range of BP significantly expanded. Notably, the BP system incorporating HB‐switch 1 exclusively achieved reversible polarization inversion of CPL signals under irradiation with specific UV/Visible light and during cooling/heating. The photo/thermal dual‐response behavior of the CPL signals can be attributed to the phase transition from a high‐symmetry 3D BP Icubic lattice to a low‐symmetry 1D helical superstructure induced by the Z/E photoisomerization of HB‐switch 1 and temperature changes. This study underscores the significance of employing halogen‐bond assembly strategies to design materials with switchable CPL signals, opening new possibilities for CPL‐active systems.
Virtual sketching‐based dental anatomy module improves learners' abilities to use computer‐aided design to create dental restorations and prostheses
Authors: Pang MengWei , Tong XueLu , Zhao XiaoHan , Wan JiaWu , Yin HuBin , Yu Na , Ma ChaoYi , Zhang WeiYi , Xu YiHan , Ren YingQi , Xiong ManYu , Kong WeiJie , Luo ZeXin , Yang LanXin , Tan FaBing , Li Yi , Fu XiaoMing , Huang YuanDing , Song Jinlin , Yang Sheng , Ji Ping 
Published: June 2024

AbstractDental anatomy education for dental technology students should be developed in alignment with digital dental laboratory practices. We hypothesized that a virtually assisted sketching‐based dental anatomy teaching module could improve students' acquisition of skills essential for digital restoration design. The second‐year dental technology curriculum included a novel virtual technology‐assisted sketching‐based module for dental anatomy education. Pre‐ and post‐course assessments evaluated students' skill sets and knowledge bases. Computer‐aided design (CAD) scores were analyzed after one year to assess how the skills students developed through this module impacted their subsequent CAD performance. Participants who undertook the dental sketching‐based teaching module demonstrated significantly improved theoretical knowledge of dental anatomy, dental aesthetic perception, and spatial reasoning skills. A partial least squares structural equation model indicated that the positive effects of this module on subsequent CAD performance were indirectly mediated by dental aesthetic perception, spatial reasoning, and practice time. A virtually assisted sketching‐based dental anatomy teaching module significantly improved students' acquisition of skills and knowledge and positively mediated dental technology students' CAD performance.
Barrier Lyapunov function‐based nonlinear cooperative control approach for dual‐quadrotor slung load system
Authors: Wei Yipeng , Yu Zhigang , Chen Xiukun 
Published: June 2024

AbstractDue to the limited payload capacity of single‐quadrotor unmanned aerial vehicles (UAVs) in cargo transportation, there is a pressing need for the collaborative transportation of heavy goods using multiple quadrotor UAVs. In this context, the dual‐quadrotor aerial transportation system stands out for its heightened research significance, driven by its stringent requirements for controller swing reduction performance. In practical transportation scenarios, uncertainties such as disturbances and emergency avoidance constraints elevate the risk associated with excessive variations in the relative distances between quadrotor aircraft during collaborative transportation. Building upon the established nonlinear model by D'Alembert, this paper proposes a nonlinear coordinated control strategy based on the barrier Lyapunov function. The strategy employs an innovative energy storage approach, incorporating cooperative error constraints to effectively restrict relative errors between quadrotor aircraft, thereby mitigating the risk of collisions. Furthermore, this control strategy facilitates rapid convergence of the positions of quadrotor aircraft and the swing angles of suspended loads. Theoretical analyses, grounded in LaSalle's invariance theorem, provide evidence of the stability of the closed‐loop system. Finally, comparative assessments conducted using the Matlab/Simulink visualization platform validate the superior control performance of the designed controller in collaborative transportation scenarios.
Controlling the CO2 Reduction Reaction through Dual‐Atom Catalysts Embedded in Expanded Porphyrins: A DFT Study
Authors: McCarver Gavin A. , Yildirim Taner , Zhou Wei 
Published: June 2024

AbstractIn the pursuit of innovative molecular catalysts for the electrocatalytic reduction of CO2, we employed computational methodologies to investigate six Cu‐based expanded porphyrin dual‐atom catalysts (DACs). Our study revealed both large and small variations among the different DACs. Despite metal center substitutions, the highly delocalized nature of the π orbitals in the expanded porphyrin complexes led to minimal differences between the frontier orbitals. Conversely, pronounced differences emerged during hydrogen reduction. Notably, the formation of H2 exhibited low limiting potentials ranging from 0.13 to 0.43 eV, attributable to the ligand‐centered activity of the expanded porphyrin. Similar limiting potentials (<0.31 eV) for CO2 reduction indicate competition between the two reduction processes. This can be attributed to the emergence of highly favorable bridging μ2 intermediates, exemplified by *OCHO and *OH. The preference for these intermediates is expected to lead to the formation of only 2e− and 4e− products, namely H2, HCOOH and H2CO. Specifically, CuFe and CuMn DACs are poised to favor CO2 reduction to produce HCOOH and H2CO, while CuCo, CuCu, and CuZn DACs are anticipated to favor the production of H2.
Masking the Bioactivity of Hydroxamic Acids by Coordination to Cobalt: Towards Bioreductive Anticancer Agents
Authors: Goodman David M. , Ritter Cornelia U. , Chen Erin , Tong Kelvin K. H. , Riisom Mie , Söhnel Tilo , Jamieson Stephen M. F. , Anderson Robert F. , Brothers Penelope J. , Ware David C. , Hartinger Christian G. 
Published: June 2024

AbstractThe clinical use of many potent anticancer agents is limited by their non‐selective toxicity to healthy tissue. One of these examples is vorinostat (SAHA), a pan histone deacetylase inhibitor, which shows high cytotoxicity with limited discrimination for cancerous over healthy cells. In an attempt to improve tumor selectivity, we exploited the properties of cobalt(III) as a redox‐active metal center through stabilization with cyclen and cyclam tetraazamacrocycles, masking the anticancer activity of SAHA and other hydroxamic acid derivatives to allow for the complex to reach the hypoxic microenvironment of the tumor. Biological assays demonstrated the desired low in vitro anticancer activity of the complexes, suggesting effective masking of the activity of SAHA. Once in the tumor, the bioactive moiety may be released through the reduction of the CoIII center. Investigations revealed long‐term stability of the complexes, with cyclic voltammetry and chemical reduction experiments supporting the design hypothesis of SAHA release through the reduction of the CoIII prodrug. The results highlight the potential for further developing this complex class as novel anticancer agents by masking the high cytotoxicity of a given drug, however, the cellular uptake needs to be improved.
Overcoming a Conceptual Limitation of Industrial ε‐Caprolactone Production via Chemoenzymatic Synthesis in Organic Medium
Authors: Bernhard Laura Maria , Gröger Harald 
Published: June 2024

AbstractThe multi‐10.000 tons scale manufactured chemical ε‐caprolactone attracts high industrial interest due to its favorable biodegradability properties. However, besides being of petrochemical origin yet, its production has a conceptual limitation that is the difficult extraction of this highly water‐soluble monomer from the water phase resulting from the aqueous solution of H2O2 applied as reagent. In this contribution, we report a chemoenzymatic cascade starting from bio‐based phenol, which makes use of O2 instead of H2O2 and runs in pure organic medium, thus requiring only simply decantation and distillation as work‐up. In a first step, phenol is hydrogenated quantitatively to cyclohexanol under solvent‐free conditions with a Ru‐catalyst. After simple removal of the heterogenous catalyst, cyclohexanol is converted to ε‐caprolactone in a biocatalytic double oxidation with very high yields just requiring O2 as reagent. This biocatalytic process proceeds in pure organic medium, thus avoiding tedious extraction to isolate the highly water‐soluble ε‐caprolactone and enabling a substantially simplified work‐up by only centrifugal separation of lyophilized whole cells and solvent removal. This oxidation is accomplished using a tailor‐made recombinant whole‐cell catalyst containing an alcohol dehydrogenase and a cyclohexanone monooxygenase mutant.
Current status of keratinized matrices in Toxicology: Comparison of hair and nails
Authors: Cobo‐Golpe M. , de‐Castro‐Ríos A. , Lendoiro E. 
Published: June 2024

AbstractNails are a keratinized matrix that has been proposed as an alternative to hair to evaluate long‐term and retrospective consumption of drugs of abuse and pharmaceuticals. This matrix has been gaining interest in recent years, with new studies focusing on the analysis of fingernails and/or toenails for different substances. However, nails and hair present differences in structure, growth, and incorporation pathways that may affect drug incorporation and analysis and complicate the interpretation of the results. To better understand the results in nail samples, a comparison of concentrations found in hair, fingernails, and toenails has been described in the literature for some drugs. This review unifies the results found in the literature, with special interest on studies that report paired samples from the same individuals. Differences between fingernail and toenail samples, as well as proposed cut‐offs in nails, are also discussed. Definite conclusions can be reached for some drugs, but, in general, more standardized studies are needed to better understand nail results.
Shaking table study on high‐speed train seismic derailment mechanism and verification of spectrum intensity derailment index
Authors: Wang Yang , Guo Wei , Zeng Chen , Huang Renqiang , Yang Shun , Nie Yutao , Jiang Lizhong , Yu Zhiwu 
Published: June 2024

AbstractThe derailment of a high‐speed train is a complex and uncertain dynamic process, especially under running conditions where the derailment index lacks comprehensive experimental validation. This research focuses on elucidating the mechanism of an earthquake‐induced train derailment and validating the structural response‐based spectrum intensity derailment index. To achieve this, a multi‐array shaking table system was utilized to test the safety of a running train and to physically replicate train derailment process under severe earthquake impact. We investigated the vibration characteristics and derailment progression of trains operating at different speeds, exposed to earthquakes of varying frequencies and intensities. In stationary derailments, significant wheelset lift was observed due to lateral rolling vibrations. However, in running test cases, there was no separation between the wheels and rails. Instead, the wheels underwent a long period of climbing and descending on the rails, similar to damped single‐degree‐of‐freedom oscillations. As the wheel climbed the rail and reached a critical potential energy point, the wheel flange of the wheel could potentially fall due to gravity or come off the rail due to external disturbances. The critical potential energy could be represented by the spectrum intensity threshold, and the prediction results aligned well with the derailment test results for both stationary and running trains. Furthermore, the method of determining train derailment based on structural responses was consistent with the test results. The spectrum intensity index shows strong positive correlations with other wheel‐force‐related indicators, albeit adopting a conservative perspective, reinforcing its efficacy in assessing train safety.
Egg Mercury Concentration and Egg Size Varies with Position in the Laying Sequence in two Songbird Species
Authors: Hartman C. Alex , Ackerman Joshua T. , Cooney Breanne , Herzog Mark P. 
Published: June 2024

Abstract
In birds, mercury embryotoxicity can occur through the transfer of mercury from the female to her eggs. Maternal transfer of mercury can vary by egg position in the laying sequence, with first-laid eggs often exhibiting greater mercury concentrations than subsequently laid eggs. We studied egg mercury concentration, mercury burden (total amount of mercury in the egg), and egg morphometrics by egg position in the laying sequence for two songbirds: tree swallows (Tachycineta bicolor) and house wrens (Troglodytes aedon). Egg mercury concentration in the second egg laid was 14% lower for tree swallows and 6% lower for house wrens in comparison with the first egg laid. These results indicate that in both species, after an initial relatively high transfer of mercury into the first egg laid, a smaller amount of mercury was transferred to the second egg laid. This lower mercury concentration persisted among all subsequently laid eggs (eggs three to eight) in tree swallows (all were 14%–16% lower than egg 1), but mercury concentrations in subsequently laid house wren eggs (eggs three to seven) returned to levels observed in the first egg laid (all were 1% lower to 3% greater than egg 1). Egg size increased with position in the laying sequence in both species; the predicted volume of egg 7 was 5% and 6% greater than that of egg 1 in tree swallows and house wrens, respectively. This change was caused by a significant increase in egg width, but not egg length, with position in the laying sequence. The percentage of decline in mercury concentration with position in the laying sequence was considerably lower in tree swallows and house wrens compared with other bird taxonomic groups, suggesting that there are key differences in the maternal transfer of mercury into songbird eggs compared with other birds. Finally, we performed simulations to evaluate how within-clutch variation in egg mercury concentrations affected estimates of mean mercury concentrations in each clutch and the overall sampled population, which has direct implications for sampling designs. Environ Toxicol Chem 2024;43:1844–1854. Published 2024. This article is a U.S. Government work and is in the public domain in the USA.
Reliable community card system for detecting and isolating selfish vehicles in smart and connected communities‐based VDTN's
Authors: Rehman Ghani Ur , Haq Muhammad Inam Ul , Badshah Afzal , Zubair Muhammad , Daraz Amil , AlQahtani Salman A. , Alamri Atif M. 
Published: June 2024

AbstractSmart and connected communities (SCC) is a new area of the Internet of Things with the potential to improve people's lives. The goal of developing SCC for a community is to encourage people to focus on the present, consider the future, and reflect on the past. In SCC, nodes (vehicles) can use their mobility to collect data from interconnected devices and send it to a variety of delay‐tolerant applications. Vehicular delay tolerant networks are an ideal fit for such services. However, the problem is that the devices and nodes (vehicles), having limited resources, may become unwilling to cooperate due to their selfish behavior. This article presents a reliable community card system (RCCS) with two main parts: a reliable community and community‐based card tracking system (CBCTS). The reliable community contains all trustworthy vehicles with a certain level of community reputation determined by their honesty level. In CBCTS, every vehicle needs a community card to participate in the network and the neighboring vehicles act as monitoring vehicle. The evaluation results show that the proposed RCCS is quite effective, with detection time and packet delivery. Similarly, it causes minimal overhead and energy consumption compared to all other existing techniques.