bluuebunny/crossref_metadata_2025 huggingface dataset:
Harnessing Multi‐Asymmetric Engineering: A New Horizon in Bifunctional Oxygen Electrocatalysis with Iron‐Group Atom‐Cluster Nanohybrid
Authors: Xu Qiaoling , Zhang Lei , Li Luhan , Zhang Shijing , Zhou Yingtang , Hu Guangzhi
Published: September 2024

Integrating active sites for oxygen reduction and evolution reactions (ORR and OER) is pivotal for advancing bifunctional oxygen electrodes. Addressing the geometric/electronic properties of these sites is essential to disrupt the linear scaling relationship between the adsorption and desorption of complex intermediates. Herein, a proof‐of‐concept is presented for constructing asymmetric trinuclear sites employing both composition‐ and size‐based asymmetric coupling strategies. These sites comprise ORR‐active Fe single atom (FeSA), OER‐active atomically clustered Fe species (FeAC), and NiSA sites as modulators. This FeAC‐SA‐NiSA@N‐doped carbon exhibits excellent bifunctional catalytic activities, with a narrow potential gap of 0.661 V between an ORR half‐wave potential of 0.931 V and an OER potential of 1.592 V at 10 mA cm−2. The Zn‐air battery employing this material achieves a peak power density of 293 mW cm−2, a specific capacity of 748 mAh gZn−1, and remarkable stability. Experimental findings and theoretical simulations reveal that NiSA sites induced strong electronic coupling among the trinuclear centers, facilitating charge redistribution and optimizing the adsorption and desorption barriers for intermediates. This enhances the rapid release of *OH during ORR and the efficient transformation from *O to *OOH during OER. This study presents a novel strategy for developing robust bifunctional oxygen electrodes.
Thiourea Suppressing Iodide Oxidation and Passivating Perovskite Surface to Achieve High‐Efficiency Stable Solar Cells
Authors: Hua Guoxin , Lin Xinyue , Lai Yiliang , Huo Le , Wang Wanhai , Tang Weihua
Published: September 2024

Metal halide perovskite solar cells (PSCs) have witnessed their power conversion efficiency (PCE) record continuously refreshed over the last two decades. The device long‐term stability however remains as the critical consideration for their industrialization. In particular, the redox‐sensitive ions and precursors can easily initiate reaction, leading to perovskite lattice segregation and defect formation and thus instability of PSCs. In this work, a versatile perovskite film stabilizing method is reported here using 1‐(3‐(trifluoromethyl)phenyl) thiourea (TPT) as a redox modifier to achieve high‐efficiency and stable PSCs. Featuring large dipole moments, TPT performs excellent antioxidation for iodides and constructs multiple interactions with FA+ and Pb2+ cations to dramatically reduce defect state density as well as modulate surface potential in perovskite film. The TPT‐modified perovskite films readily endow the inverted PSCs with a highest PCE of 24.71% in 0.12 cm2 device area and a superior fill factor of 84.59%, together with an excellent device stability against moisture and oxygen. Over 88% retention of initial PCE has been achieved after 2000 h aging in ambient air with 30%–40% relative humidity. This thiourea stabilizing perovskite strategy is expected to benefit large‐area fabrication of PSCs for simultaneously achieving high performance in both power output and long‐term stability.
Dual Active Intermediates Induced LiOH Formation via the OH‐Rich Proton Donor in Li−O2 Batteries
Authors: Song Li‐Na , Wang Xiao‐Xue , Wang Huan‐Feng , Wang Yue , Wu Jia‐Yi , Sun Yu , Xu Ji‐Jing
Published: September 2024

Generally, water displays a dominated impact on the solution growth mechanism of the aprotic lithium−oxygen (Li−O2) batteries, however, the high reaction activity and laborious secondary chemistry transformation process are associated with the irreversible utilization of water. In this paper, a substituted proton‐containing, highly dispersed and hydroxyl group (−OH)‐rich contained catalyst is employed in the Li−O2 battery chemistry, and lithium hydroxide (LiOH) is identified as the primary discharge product. Intriguingly, the hydrogen (H) in LiOH comes solely from the added −OH‐rich onion carbon (OLC), which is capable of building a high‐speed proton transfer bridge between the generated moieties of dual active intermediates superoxide species (O2−) and the moderate hydroperoxide (HO2−) over the platinum (Pt) active sites. The new mechanism involving the HO2− intermediate realizes a hydrogen transfer process via O2− nucleophilic attack toward OLC, which significantly suppresses the O2−‐related side reactions. Thereby, the batteries with Pt/OLC attain a high specific capacity of 12 500 mAh g−1 at a current density of 100 mA g−1, exceptional energy efficiency (100%), and remarkable rechargeability. In addition, the strong OLC‐DMSO interaction inhibits the lithium metal corrosion caused by the shuttle reactions and ensures favorable battery cycling stability. The promising results open up a new reaction pathway for Li−O2 battery electrochemistry.
Low‐Symmetry Van der Waals Dielectric GaInS3 Triggered 2D MoS2 Giant Anisotropy via Symmetry Engineering
Authors: Sun Zongdong , Liu Jie , Xu Yongshan , Xiong Xiong , Li Yuan , Wang Meihui , Liu Kailang , Li Huiqiao , Wu Yanqing , Zhai Tianyou
Published: September 2024

Low‐symmetry structures in van der Waals materials have facilitated the advancement of anisotropic electronic and optoelectronic devices. However, the intrinsic low symmetry structure exhibits a small adjustable anisotropy ratio (1–10), which hinders its further assembly and processing into high‐performance devices. Here, a novel 2D anisotropic dielectric, GaInS3 (GIS), which induces isotropic MoS2 to exhibit significant anisotropic optical and electrical responses is demonstrated. With the excellent gate modulation ability of 2D GIS (dielectric constant k ∼12), MoS2 field effect transistor (FET) shows an adjustable conductance ratio from isotropic to anisotropic under dual‐gate modulation, up to 106. Theoretical calculations indicate that anisotropy originates from lattice mismatch‐induced charge density deformation at the interface. Moreover, the MoS2/GIS photodetector demonstrates high responsivity (≈4750 A W−1) and a large dichroic ratio (≈167). The anisotropic van der Waals dielectric GIS paves the way for the development of 2D transition metal dichalcogenides (TMDCs) in the fields of anisotropic photonics, electronics, and optoelectronics.
Morphological and Interfacial Engineering with a Surfactant Additive Toward High‐Performance Blade‐Coated Quantum Dot Light‐Emitting Diodes
Authors: Liu Wei‐Zhi , Duan Hong‐Wei , Meng Shu‐Guang , Zhou Dong‐Ying , Liao Liang‐Sheng
Published: September 2024

The development of scalable and cost‐effective solution processes for large‐area quantum light‐emitting diodes (QLEDs) remains a pressing challenge. In this work, the blade‐coating process is explored for fabricating bottom‐emitting QLEDs using a poly(3,4‐ ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) layer modified with methanol (MeOH) and polyethylene glycol (PEG). By incorporating MeOH into the PEDOT:PSS solution, a significant reduction in surface tension is achieved, resulting in thinner and more uniform films. The addition of PEG further enhanced the film quality by suppressing PEDOT aggregation and improving phase separation, which is confirmed via atomic force microscopy (AFM). These modifications not only enhanced the conductivity of the PEDOT:PSS film due to the conformation changes, but also improved energy level alignment, leading to improved hole‐injecting properties and reduced driving voltages in QLED devices. Small‐area QLEDs with the optimized PEDOT:PSS/MeOH/PEG layer demonstrated peak current efficiencies (CE) and external quantum efficiencies (EQE) comparable to those of spin‐coated devices. The best performance is observed at a PEG concentration of 0.1 mg mL−1, yielding a CE of 33.1 cd A−1 and an EQE of 26.0%. Additionally, large‐area QLEDs (25 × 25 mm) fabricated with this approach showed uniform emission and high efficiencies, underscoring the potential of the blade‐coating method for scalable production of high‐performance QLEDs.
Understanding the Size‐Dependent Photostability and Photoluminescence Intermittency of Blue‐Emitting Core/Graded Alloy/Shell “giant”‐Quantum Dots
Authors: Singh Rahul , Praneeth NVS , Biswas Subarna , Palabathuni Manoj , Muralidharan Anandu , Mishra Nimai , Khatua Saumyakanti
Published: September 2024

Recently, giant quantum dots (g‐QDs) with a core/interface graded alloy shell/shell structure have shown promise in reducing photoluminescence (PL) intermittency and improving photostability. However, this approach has been mainly demonstrated with red and green emitting g‐QDs but the blue‐emitting graded alloy QDs has remained less explored. To tackle this challenge, a composition gradient method is employed to create three blue‐emitting CdZnS/CdxZn1–xS/ZnS core/interface graded alloy shell/shell (C/A/S) quantum dots (QDs) with different diameters. The sample with the largest diameter (gQD‐3) exhibits superior optical characteristics, with a photoluminescence quantum yield (PLQY) of approximately 62% and around 80% ON/radiative events at the single‐particle level. Conversely, the smallest diameter (gQD‐1) sample shows lower PLQY and only 30% radiative events with longer OFF/nonradiative events. Probability distribution analysis of PL trajectories, fitted with a truncated power law, reveals a significantly higher carrier de‐trapping rate in gQD‐3 compared to gQD‐1, attributed to its proximity to band edge trap states. Additionally, the largest diameter sample retains remarkable optical performance during 48 h of continuous UV irradiation in colloidal suspension and single‐particle levels. These findings show optimized core/shell structures, gradual alloy interfaces, and outer shell coatings can stabilize blue‐emitting quantum dots, advancing next‐gen optoelectronics.
Multilevel Supramolecular Assembly with Three‐Step Sequential Energy Transfer for Selective Generation of Sulfides and Sulfoxides by Photoredox Thiol‐Ene Cross‐Coupling Reactions
Authors: Zhang Rong‐Zhen , Bi Yu‐Song , Niu Kai‐Kai , Yu Shengsheng , Liu Hui , Xing Ling‐Bao
Published: September 2024

Photosynthesis in natural systems involves a series of steps for energy transfer, but replicating this process in artificial light‐harvesting systems (ALHS) with three or more steps is still difficult. This work presents a set of ALHS that exhibit an intricate three‐step energy transfer mechanism. The ALHS are meticulously fabricated by utilizing cyano‐substituted diphenyl ethylene derivative (DCMI), cucurbit[7]uril (CB[7]), and sulfobutylether‐β‐cyclodextrin (SBE‐βCD) through host–guest and electrostatic interactions in water to create a multilevel molecular assembly serving as energy donors. Three distinct types of fluorescent dyes, namely rhodamine B (RhB), sulforhodamine 101 (SR101), and cyanine 5 (Cy5), are employed as energy acceptors. The DCMI‐2CB[7]@SBE‐βCD+RhB+SR101+Cy5 system demonstrates an effective three‐step sequential energy transfer process, which involves the transfer of energy from DCMI‐2CB[7]@SBE‐βCD to RhB, SR101, and Cy5 in a consecutive manner, resulting in a substantial energy transfer efficiency. Remarkably, within the multi‐step energy transfer system, the generation of reactive oxygen species (ROS) exhibit a progressive augmentation. Furthermore, to fully utilize the harvested energy and obtained ROS, the ALHS with multistep sequential energy transfer further promotes the visible‐light induced photoredox thiol‐ene cross‐coupling reaction between thiophenol and styrene to selectively obtain sulfides and sulfoxides in water with high yields.
One‐Pot Synthesis of 2‐Substituted‐4,5‐dimethyloxazoles from Amides and Acetylene Gas in the KOH/MeOH/DMSO Catalytic Triad
Authors: Schmidt Elena Yu. , Semenova Nadezhda V. , Ivanova Evgeniya E. , Ushakov Igor A. , Bidusenko Ivan A. , Bobkov Alexander S. , Vitkovskaya Nadezhda M. , Trofimov Boris A.
Published: September 2024

Pharmaceutically prospective 2‐substituted‐4,5‐dimethyloxazoles are synthesized in 16–58% yield via cascade assembly of one molecule of primary amide with two molecules of acetylene gas in the KOH/MeOH/DMSO catalytic triad (90 °C, 2 h). This self‐organization of oxazoles demonstrates unexpected successful competition with the alkaline hydrolysis of amides. The mechanism involving amide N‐vinylation, enamine‐imine isomerization, imine ethynylation and intramolecular O‐vinylation cascade sequence has been deduced and supported by quantum‐chemical calculations using the B2PLYP−D3/6‐311+G**//B3LYP/6‐31+G*+IEF PCM (B3LYP/6‐31+G*) approach.
Precise Regulation of Interlayer Stacking Modes in Trinuclear Copper Organic Frameworks for Efficient Photocatalytic Reduction of Uranium(VI)
Authors: Gao Zhi , Lv Sijia , Wang Yue , Xu Zhenzhen , Zong Yingtong , Tao Yuan , Zhao Yingji , Liu Xingyu , Yu Shuhui , Luo Mingbiao , Khaorapapong Nithima , Zhang Ruikang , Yamauchi Yusuke
Published: September 2024

The interlayer stacking modes of 2D covalent‐organic frameworks (COFs) directly influence their structural features, ultimately determining their functional output. However, controllably modulating the interlayer stacking structure in traditional 2D metal‐free COFs, based on the same building blocks, remains challenging. Here, two trinuclear copper organic frameworks are synthesized successfully with different interlayer stacking structures: eclipsed AA stacking in Cu3‐PA‐COF‐AA and staggered ABC stacking in Cu3‐PA‐COF‐ABC, using the same monomers. Remarkably, various functionalities, including porosity and electronic and optical properties, can be effectively regulated by interlayer stacking. As a result, Cu3‐PA‐COF‐AA and Cu3‐PA‐COF‐ABC exhibit significantly different activities toward the photoreduction of U(VI), presenting a promising strategy for removing radioactive uranium pollution. Due to its broader visible‐light absorption range and superior photogenerated carrier migration and separation efficiency, Cu3‐PA‐COF‐AA achieves a U(VI) removal ratio of 93.6% without additional sacrificial agents in an air atmosphere—≈2.2 times higher than that of Cu3‐PA‐COF‐ABC (42.0%). To the best of the knowledge, this is the first study to elucidate the effect of interlayer stacking in COFs on the photocatalytic activity of U(VI) reduction. This finding may inspire further exploration of the structure‐function relationship in COFs as photocatalysts and their potential for photoinduced removal of radionuclides.
Poisoning Mechanism Map for Metal Hydride Hydrogen Storage Materials
Authors: Bi Jiapeng , Zhou Panpan , Jiang Wei , Kou Huaqin , Tang Tao , Zhang Yajie , Liu Yang , Zhou Qianwen , Yao Yunxi , Zhang Yuan , Yang Mao , Chen Lixin , Xiao Xuezhang
Published: September 2024

The effective utilization of hydrogen storage materials (HSMs) is hindered by impurity gas poisoning, posing a significant challenge for large‐scale applications. This study elucidates the poisoning mechanisms of various impurities gases (CO, CO2, O2, Ar, He, CH4, N2) on ZrCo, Pd, U and LaNi5. Impurities gases are categorized into active and inactive types based on their effecting behaviors and mechanisms on the hydrogenation of HSMs. During the hydrogenation process, active impurities chemically poison the hydrogenation reaction by limiting hydrogen absorption at interface, while inactive impurities physically hinder hydrogenation reaction by impeding hydrogen diffusion in hydrogen‐impurity mixed gas. In situ Scanning Tunneling Microscope clarifies these behaviors, and a novel criterion based on hydrogen spontaneous dissociation energy is introduced to explain and predict impurity–substrate interaction characteristics. The novel findings of this work provide a comprehensive framework for designing long‐lived HSMs with poisoning resistance, guiding the development of more resilient hydrogen storage systems.
Charged layered double hydroxides with sub‐nanometer channel for efficient monovalent cation sieving
Authors: Zhang Xin , Song Wanjie , Sun Lixuan , Yang Cui , Wu Mingyue , Wu Bin , Ge Xiaolin , Fu Rongqiang , Liu Zhaoming , Xu Tongwen
Published: September 2024

The design of monovalent cation selective membranes for precise separation requires a comprehensive understanding of the geometry and chemical environment of the transport channels. Here, a charged cation transfer channel with sub‐1‐nanometer is constructed by layer‐by‐layer self‐assembly of layered double hydroxides. To effectively improve the separation performance, the thickness of the membrane and the separation performance test temperature are explored. The enhanced size confinement effect and wall Coulomb interaction lead to better migration of K+/Na+ than of Li+, which allows the selectivity of K+/Li+ or Na+/Li+ as 5.7 and 4.0 for 3 μm thickness at 293 K, respectively. Molecular dynamics simulation and density functional theory calculation further illustrate the root cause of different transfer rates and high selectivity due to the different Coulomb effects between various cations and channel walls. These results provide insight into the ion transfer behavior and separation mechanism in a charged confinement regime.
Mesenteric thrombosis: An unusual complication of severe acute pancreatitis—Report of two cases
Authors: Zubillaga‐Mares Asya , Barlandas‐Quintana Erika , Sánchez‐Lopez Aranza Judith , Serrano‐Sanchez Minnet , Meza‐Hernandez Javier , Nuñez‐Venzor Alejandra
Published: September 2024

The incidence of acute pancreatitis is 34 per 100 000 people in the general population and is on the rise. Approximately 15% to 20% of all patients experience severe pancreatitis, with a mortality rate nearing 20%. This condition is often linked to vascular complications, although mesenteric thrombosis is a rare presentation. We present two cases of severe acute pancreatitis resulting in multiple organ failure. Histopathological examination revealed acute hemorrhagic pancreatitis with necrosis and mesenteric thrombosis in both cases. Mesenteric thrombosis, though uncommon, is a serious complication with atypical symptoms and high mortality rates. Vascular complications in severe acute pancreatitis should not be overlooked. This case report underscores the significance of recognizing such rare complications and the need for comprehensive consideration in clinical assessments.
Alkoxylation of Ketone Mediated by N‐Heterocyclic Carbene Borane and Sulfuric Acid in Alcohol
Authors: Tanpure Sudhakar Dattatray , Chang Po‐Wei , Ueng Shau‐Hua
Published: September 2024

In this study, a novel method for the alkoxylation of ketones has been developed, employing sulfuric acid and N‐heterocyclic carbene boranes (NHC−boranes). The ketones are reduced using NHC−borane (diMe‐Imd‐BH3) and subsequently alkoxylate with sulfuric acid in alcohol solvents. Due to the stability of NHC−borane in the presence of both moisture and air, this reaction emerges as an effective and accessible approach for organic synthesis.
Baseline assessment of the coastal elasmobranch fauna of Eastern Cabo Verde, West Africa
Authors: Seymour Zeddy T. A. , Monteiro Ze Luis , Monteiro Angelito , Baremore Ivy E. , Garzon Francesco , Graham Rachel T.
Published: September 2024

An increasing onus on elasmobranch management by regional bodies has been hindered by a lack of data on abundance, distribution and fisheries, especially in data‐poor areas like the eastern Atlantic Ocean. From 2015 through 2017, 204 baited remote underwater videos (BRUV) were deployed in Cabo Verde around the eastern islands of Sal, Boavista and Maio and the remote offshore reef João Valente to establish a baseline of elasmobranch abundance. Over 200 hours of footage revealed 215 individual elasmobranchs, spanning 14 species from 6 taxonomic families. The abundance of elasmobranchs was highest in Maio, the island with the smallest human population, followed by Boavista and Sal. Smaller‐bodied meso‐predatory species such as the common smoothhound (Mustelus mustelus) and the Atlantic weasel shark (Paragaleus pectoralis) constituted the majority of observations in Maio and Boavista. Inversely, Carcharhinus spp. were observed in considerably greater abundance in Sal, and there was notably lower abundance of small‐bodied sharks at sites with high large‐bodied Carcharhinid abundance. Species richness was consistent with abundance estimates across islands, with Boavista and Sal recording the highest species diversity, followed by Maio. Results suggest that amongst Cabo Verde's eastern islands, there exists a high relative diversity and abundance of coastal elasmobranchs compared to populations in West Africa. Nonetheless, there is evidence of exploitation of higher trophic levels species. This trend is most notable in the decreasing abundance of Carcharhinids with increasing proximity to the capital city Praia, suggesting that fishing efforts from the capital are negatively affecting the abundance of large‐bodied, higher‐trophic predators.
Quantitative study on the water vapor transport characteristics of an extreme precipitation event in North China
Authors: Li Xiaofan , Chang Yufei , Yu Changwen , Gong Zhiqiang , Li Yunhao , Zhang Zhongjie , Che Shaojing
Published: September 2024

North China experienced an extreme precipitation event from July 29 to August 1, 2023 (i.e., the “23.7” event) causing severe floods, significant infrastructure damage and multiple fatalities. To enhance comprehension of the mechanism behind the extreme precipitation of the “23.7” event, water vapor transport paths and sources were determined, and water vapor contribution of each source was quantitatively evaluated based on Lagrangian methods. Results showed that the extreme precipitation of the “23.7” event was closely related to large‐scale water vapor transport and convergence from low‐latitude oceans. There were five main water vapor sources which corresponded to five transport pathways. Path 1 was derived from tropical West Pacific, containing the most trajectories (195), carrying the most water vapor (69.3%) and contributing the most to the extreme precipitation of the “23.7” event (45.7%). Path 2 was guided by the cross‐equatorial flow through South China Sea, contributing to 10.1% of the precipitation. Path 3 originating from eastern tropical Indian Ocean and Path 4 from the west source near the Caspian Sea contributed less to the precipitation. Last but not the least, water vapor evaporation from eastern China contributed more than 30% to the extreme precipitation, making this region another important water vapor source.
Functional Data Analysis: An Introduction and Recent Developments
Authors: Gertheiss Jan , Rügamer David , Liew Bernard X. W. , Greven Sonja
Published: September 2024

Functional data analysis (FDA) is a statistical framework that allows for the analysis of curves, images, or functions on higher dimensional domains. The goals of FDA, such as descriptive analyses, classification, and regression, are generally the same as for statistical analyses of scalar‐valued or multivariate data, but FDA brings additional challenges due to the high‐ and infinite dimensionality of observations and parameters, respectively. This paper provides an introduction to FDA, including a description of the most common statistical analysis techniques, their respective software implementations, and some recent developments in the field. The paper covers fundamental concepts such as descriptives and outliers, smoothing, amplitude and phase variation, and functional principal component analysis. It also discusses functional regression, statistical inference with functional data, functional classification and clustering, and machine learning approaches for functional data analysis. The methods discussed in this paper are widely applicable in fields such as medicine, biophysics, neuroscience, and chemistry and are increasingly relevant due to the widespread use of technologies that allow for the collection of functional data. Sparse functional data methods are also relevant for longitudinal data analysis. All presented methods are demonstrated using available software in R by analyzing a dataset on human motion and motor control. To facilitate the understanding of the methods, their implementation, and hands‐on application, the code for these practical examples is made available through a code and data supplement and on GitHub.
Synthesis and computational studies for halide‐free, neutral, and bifunctional one‐component ferrocene‐based catalysts for the coupling of carbon dioxide and epoxides
Authors: Lee Jieun , Lee Wooram , Kim Yoseph , Choi Mujin , Ryu Seol , Jang Joonkyung , Kim Youngjo
Published: September 2024

We used stable and nontoxic [(dimethylamino)methyl]ferrocene (Fc‐N), (hydroxymethyl)ferrocene (Fc‐O), 1,2‐bis[(dimethylamino)methyl]ferrocene (Fc‐N2), and 1‐[(dimethylamino)methyl]‐2‐(hydroxymethyl)ferrocene (Fc‐NO) as halide‐free, neutral, and bifunctional one‐component catalysts for the synthesis of cyclic carbonates. They do not need halide‐based additives or tethered salts attached to ligands when used for this coupling reaction. Among them, Fc‐N2 exhibited the best catalytic activity under the same reaction conditions. Catalytic activity decreased rapidly in the order Fc‐N2 > Fc‐NO > Fc‐N > Fc‐O, and interestingly, the more amino groups introduced into the Cp groups, the higher the activity. Various terminal and internal epoxides were easily converted into the corresponding cyclic carbonates. Calculations based on the density functional theory were also carried out to elucidate the mechanism of the coupling reaction.
Revealing the mechanism of Gualou–Xiebai against myocardial ischemia based on network pharmacology and energy metabolism strategies
Authors: Jiang Qi , Wen Yuxin , Chen Pengyu , Hong Xing , Qian Rui , Liu Jiajing , Li Jingjing , Huang Fang , Han Lintao
Published: September 2024

Trichosanthes kirilowii–Allium macrostemon (Chinese name Gualou and Xiebai, GLXB), a classical herb pair, has significant clinical efficacy in the treatment of myocardial ischemia (MI). In this study, network pharmacology combined with RNA‐seq strategy was employed to predict the targets and pathways of GLXB for MI. GLXB significantly modulated signaling pathways related to the pathology of MI, such as anti‐inflammatory and anti‐apoptotic signaling pathways such as WNT, PI3K/AKT, and AMPK. GSEA showed that GLXB administration downregulated these key pathways. In addition, Metabolomic analysis demonstrated that GLXB treatment reversed metabolic disorder. Integrative analysis demonstrated three key metabolites (pyruvate, lactate, and palmitate) and three differential genes (Pck1, Cdo1, and Cth) that affected glycolysis or gluconeogenesis and cysteine and methionine metabolism. The results of molecular docking showed that chrysin‐7‐O‐glucuronide and diosmetin‐7‐O‐rutinoside may be the crucial components that exert myocardial protective activity. Western blot showed that GLXB administration reversed the expression levels of Pck1, Cdo1, Cth, Alb, Bcl2, and Ccnd1. This study has elucidated that GLXB could alleviate MI in rats by modulating WNT and PI3K/AKT signaling pathways, thereby reducing inflammation and apoptosis as well as improving energy metabolism.
Herb–drug interaction study of Yiqi Fumai lyophilized injection (YQFM) on pharmacokinetics of aspirin, nifedipine, and clopidogrel in rats
Authors: Zheng Dayong , Bai Jiaxuan , Wang Yiran , Li Xiaoyang , Chu Yang , Li Dekun , Ju Aichun , Xie Yuesheng , Li Wei
Published: September 2024

Yiqi Fumai lyophilized injection (YQFM), a compound traditional Chinese medicine prescription derived from “Sheng Mai Powder,” is approved for the treatment of cardiovascular diseases. YQFM is usually prescribed in combination with some Western medicines to treat patients, such as aspirin, nifedipine, and clopidogrel. However, the herb–drug interactions (HDIs) of YQFM are still unclear. We determined the effect of YQFM on drug metabolism‐related CYP450 enzymes by in vitro assays. And the effects of YQFM on the pharmacokinetics of aspirin, nifedipine, or clopidogrel were analyzed in rats, as well as the effect of YQFM on the prothrombin time of aspirin or clopidogrel, to evaluate the safety and efficacy of co‐administration. Our study indicated that the clinical dose of YQFM did not significantly influence the relevant CYP450 isoenzymes. Besides, YQFM had no effect on the pharmacokinetics of aspirin, nifedipine, or clopidogrel single and multiple administrations in rats. In pharmacodynamics study, YQFM also had no impact on prothrombin time of aspirin or clopidogrel. Based on the results of pharmacogenomics, pharmacokinetics, and pharmacodynamics, the HDIs of YQFM have a good safety profile, and the combination with the above three drugs might have synergistic effects due to the different efficacy of YQFM‐quality markers.
Trans‐obliquus inferior capitis course of the greater occipital nerve: A potential cause of occipital neuralgia?
Authors: Lesser Emma R. , Persons Emily M. , Herrera Marcela , Sanchez‐Forteza Anthony , Vergara Silvia M. , Kim Chung Yoh , Cardona Juan J. , Kikuchi Keishiro , Tabira Yoko , Dumont Aaron S. , Iwanaga Joe , Tubbs R. Shane , Samrid Rarinthorn
Published: September 2024

Occipital neuralgia can be due to multiple etiologies. One of these is potential compression of the greater occipital nerve (GON). In this regard, one relationship of the GON, its course through the obliquus inferior capitis muscle (OIC), has yet to be well studied. Therefore, the current anatomical study was performed to elucidate this relationship better. In the prone position, the suboccipital triangle was exposed, and the relationship between the GON and OIC was documented in 72 adult cadavers (144 sides). The GON was found to pierce the OIC on four sides (2.8%), unilaterally in two cadavers and bilaterally in one cadaver. Two cadavers were male, and one was female. Histological samples were taken from GONs with a normal course around the OIC, and nerves were found to pierce the OIC. The GON of all four sides identified histological changes consistent with nerve potential compression (e.g., epineurial and perineurial thickening). This is also the first histological analysis of the trans‐OIC course of the GON, demonstrating signs of chronic nerve potential compression. Although uncommon, entrapment of the GON by the OIC may be an underrecognized etiology of occipital neuralgia.
Development of Low‐Toxicity Antimicrobial Polycarbonates Bearing Lysine Residues.
Authors: Gao Ruixuan , Xue Menglin , Shen Ning , Zhao Xue , Zhang Justin C. , Cao Chuanhai , Cai Jianfeng
Published: September 2024

Antibiotic resistance has been threatening public health for a long period, while the COVID pandemic aggravated the scenario. To combat antibiotic resistance strains, host defense peptides (HDPs) mimicking molecules have attracted considerable attention. Herein, we reported a series of polycarbonates bearing cationic lysine amino acid residues that could mimic the mechanism of action of HDPs and possess broad‐spectrum antimicrobial activity. Moreover, those polymers had negligible toxicity toward red blood cells and mammalian cells. The membrane‐disruption mechanism endows the lysine‐containing polycarbonates with low possibility of resistance development and the fast killing kinetics, making them promising candidates for antimicrobial development.
Insoluble Acyclic Cucurbit[n]uril‐Type Receptors Capture Iodine from the Vapor Phase
Authors: Perera Suvenika , Shaurya Alok , Zeppuhar Andrea , Chen Fu , Zavalij Peter Y. , Gaskell Karen , Isaacs Lyle
Published: September 2024

Nuclear energy makes large contributions toward meeting global energy needs, but societal concerns remain high given the impacts of the intended release of radioactive materials including 129I and 131I. In this paper we explore the use of a homologous series of acyclic CB[n] type hosts (H1–H4) as adsorbents of iodine from the vapor phase. We find that H2–H4, but not H1 – perform well in this application with uptake capacities of 2.2 g g−1, 1.5 g g−1, and 1.9 g g−1, respectively. The chemisorptive uptake process involves partial oxidation of catechol walled H2 to quinone walled host and capture of I3− and I5−. Solid H2 can be regenerated by treatment with Na2S2O4 and reused at least five times. The x‐ray crystal structure of H2 is also reported.
Enantioselective Synthesis of Benzodihydrofurans Bearing Axial and Central Stereogenic Elements
Authors: Domain Antoine , Bao Xiaoze , Rodriguez Jean , Bonne Damien
Published: September 2024

The enantioselective synthesis of chiral compounds containing multiple stereogenic elements via a single catalytic step is a challenging process. In the presence of α‐chloronitrostyrenes and a chiral squaramide catalyst, C−C or C−N pro‐axially chiral 2‐naphthol substrates, featuring low barriers to enantiomerization, underwent a remote diastereo‐ and enantioselective domino Michael/O‐alkylation. It provided the desired benzodihydrofurans bearing two stereogenic carbon atoms and a configurationally stable C−C or a C−N bond, thanks to a high increase of the barrier to rotation upon dihydrofurannulation.
Platinum‐Centered Oligoynes Capped by Boron Difluoride Formazanate Dyes and Their Thin‐Film Properties
Authors: Cotterill Erin L. , Gomes Tiago C. , Teare Amélie C. P. , Jaberi Yasmeen , Dhindsa Jasveer S. , Boyle Paul D. , Rondeau‐Gagné Simon , Gilroy Joe B.
Published: September 2024

Since the Nobel prize winning discovery that polyacetylene could act as a semiconductor, there has been tremendous efforts dedicated to understanding and harnessing the unusual properties of π‐conjugated polymers. Much of this research has focused on the preparation of oligoynes and polyynes with well‐defined numbers of repeating alkyne units as models for carbyne. These studies are usually hampered by a structure‐property relationship where the stability of the resulting materials decrease with the incorporation of additional alkyne units. Here, we describe a series of oligoynes, with up to 12 alkyne units, where electron‐rich [Pt(PBu3)2]2+ units are incorporated at the center of the oligoyne backbones which are capped by electron‐poor BF2 formazanate dyes. These compounds exhibit excellent stability and solubility, panchromatic absorption, and redox activity characteristic of their structural components. These traits facilitated thin‐film studies of extended oligoyne materials, where it is shown that incorporating [Pt(PBu3)2]2+ units leads to smoother films, decreased conductivity on the microscale, and increased conductivity on the nanoscale when compared to metal‐free analogs. Remarkably, our oligoynes have superior conductivity compared to the ubiquitous poly(3‐hexylthiophene) semiconductor.
Modelling and parameter identification of penicillin fermentation using physics‐informed neural networks
Authors: Zhao Siqi , Zhao Zhonggai , Liu Fei
Published: September 2024

With the rapid development of machine learning technology and computer science, artificial neural networks have become an effective and popular method in the existing modelling research of penicillin fermentation process. Although these networks can capture the complexity of the fermentation process, they may lead to overfitting and require large amounts of data. In addition, the inference of the model on the data may not satisfy the physical laws. In this paper, a penicillin fermentation modelling method based on physics‐informed neural networks is proposed. The fermentation mechanism equations are combined with the neural networks to develop the model as constraints. First, a general penicillin fermentation mechanism model is built according to known prior knowledge, and then its unknown nonlinear dynamic parameters are identified by physics‐informed neural networks. Finally, the successfully trained model exhibits a high prediction accuracy, which not only satisfies the physical laws in the loss function, but also verifies the effectiveness of the proposed mechanism model.
Synthesis, anticancer activity and mechanism of action of Fe(III) complexes
Authors: Zhao Xiaoqian , Qian Ying , Hu Shanshan , Tian Yingbiao
Published: September 2024

To inhibit the growth and metastasis of triple‐negative breast cancer (TNBC), two Fe(III) thiosemicarbazone complexes (Fe1 and Fe2) were designed and synthesized. The structures of the Fe(III) complexes were characterized by single crystal X‐ray diffraction. The antiproliferative activity of Fe1 and Fe2 against four cancer lines (MDA‐MB‐231, T98G, HepG2, 143B) and human renal proximal tubular epithelial cell line (HK‐2) was evaluated by MTT assay. Among all cells, Fe2 showed significant cytotoxicity to TNBC cells (MDA‐MB‐231), with an IC50 value of 12.38 μM. Furthermore, Fe2 showed less toxicity to HK‐2 cells. The two Fe(III) complexes can produce excess of reactive oxygen species, decrease of mitochondrial membrane potential, and induce DNA damage, then lead to apoptosis of MDA‐MB‐231 cells. In addition, Fe1 and Fe2 can also inhibit migration and invasion of MDA‐MB‐231 cells. This study provides guidance for the development of metal complexes that inhibit the growth and metastasis of TNBC.
A review of mechanical deformation and seepage mechanism of rock with filled joints
Authors: Yue Lei , Li Wei , Liu Yu , Li Shuncai , Wang Jintao
Published: September 2024

Various defects exist in natural rock masses, with filled joints being a vital factor complicating both the mechanical characteristics and seepage mechanisms of the rock mass. Filled jointed rocks usually show mechanical properties that are weaker than those of intact rocks but stronger than those of rocks with fractures. The shape of the rock, filling material, prefabricated fissure geometry, fissure roughness, fissure inclination angle, and other factors mainly influence the mechanical and seepage properties. This paper systematically reviews the research progress and findings on filled rock joints, focusing on three key aspects: mechanical properties, seepage properties, and flow properties under mechanical response. First, the study emphasizes the effects of prefabricated defects (shape, size, filling material, inclination angle, and other factors) on the mechanical properties of the rock. The fracture extension behavior of rock masses is revealed by the stress state of rocks with filled joints under uniaxial compression, using advanced auxiliary test techniques. Second, the seepage properties of rocks with filled joints are discussed and summarized through theoretical analysis, experimental research, and numerical simulations, focusing on organizing the seepage equations of these rocks. The study also considers the form of failure under stress–seepage coupling for both fully filled and partially filled fissured rocks. Finally, the limitations in the current research on the rock with filled joints are pointed out. It is emphasized that the specimens should more closely resemble real conditions, the analysis of mechanical indexes should be multi‐parameterized, the construction of the seepage model should be refined, and the engineering coupling application should be multi‐field–multiphase.
Moment analysis method for the determination of permeation kinetics of coumarin at lipid bilayers of liposomes by using capillary electrophoresis
Authors: Miyabe Kanji , Sakai Mio , Inaba Shunta
Published: September 2024

A method was developed for studying mass transfer kinetics at lipid bilayers of liposomes. Elution peaks of coumarin were measured by liposome electrokinetic chromatography (LEKC). Four types of phospholipids having different alkyl chains were used for preparing liposomes, which were used as pseudo‐stationary phases in LEKC systems. Rate constants of permeation across lipid bilayers of liposomes or of adsorption at lipid membranes were determined by analyzing the first absolute and second central moments of the elution peaks measured by LEKC. The rate constants of permeation or adsorption tend to decrease with an increase in the carbon number of the alkyl chains of phospholipids. It was demonstrated that the moment analysis of elution peak profiles measured by LEKC is effective for determining lipid membrane permeability or adsorption kinetics. Compared with other conventional techniques, the method has some advantages for studying mass transfer kinetics at lipid bilayers. Solute permeation across or solute adsorption at real lipid bilayers of liposomes is analyzed. The principle of the method is the analysis of separation behavior in LEKC, which is different from that of the other ones. It is expected that the method contributes to the kinetic study of mass transfer at lipid bilayers from various perspectives.
Reliability and economic evaluation of energy storage as backup and load regulation power supply in data centers
Authors: Zhang Shengyue , Xu Chao , Jiang Jing , Guo Jianjun
Published: September 2024

The battery energy storage system (BESS) combines backup and load regulation functions, making it a potential alternative to the diesel generator (DG) as the backup power source for data centers. Some studies have been conducted on the reliability and cost–benefit of equipping data centers with BESS, but the impact of the reliability of external utility power and the expected outage losses have not been considered. Therefore, this study established a power supply reliability model that included the external utility power reliability and the electrical equipment reliability, and a cost–benefit model that took into account the BESS construction and replacement cost, the outage loss reduction, and the load regulation benefits. A case study was conducted on a data center in Beijing. The results indicate that: (a) the reliability and cost–benefit of BESS significantly vary with the reliability of the external utility power; (b) based on the 2022 utility power reliability data from various regions in China, in over 48% of the regions, the objective function value of BESS, the annual net income considering power outage losses, and the investment payback period are all superior to those of DG; and in over 27% of regions, the BESS–DG parallel system can serve as a suboptimal alternative to DG; (c) in regions with reliable utility power, BESS exhibits the potential as a feasible substitute for DG in providing backup and load regulation power to data centers.
Paid Employment and Mental Health in 65–74‐Year‐Olds: Analysis of National Data From 2000, 2007 and 2014
Authors: Perera Gayan , Glaser Karen , Di Gessa Giorgio , Stewart Robert
Published: September 2024

Introduction

Employment rates for people aged 65 and over have been changing rapidly in many countries, but little is known about associations of employment status with mental health status and their stability over time. We therefore investigated mental health associations with employment status in 65–74‐year‐olds in three national samples.

Methods

The data for these analyses were drawn from three national surveys of psychiatric morbidity among adults in England living in private households carried out in 2000, 2007, and 2014. Employment status was the primary exposure of interest. Common mental disorder (CMD) and constituent symptoms were ascertained identically in the three surveys from the revised Clinical Interview Schedule. Covariates included identical demographic, social and physical health measures.

Results

A significant association between non‐employment and CMD was present in 2007 (odds ratio 2.66 [95% CI: 1.02–7.83]) but there was no significant association between non‐employment and CMD in 2000 or 2014. The largest attenuation in the association between non‐employment and CMD was seen when adjusted for physical health related factors. In combined samples, non‐employment was most strongly associated with self‐reported cognitive difficulties (OR 1.25, 1.01–1.61), depressive ideas (1.30, 1.01–1.67), worry (1.30, 1.01–1.68), and anxiety (1.27, 1.00–1.64) as constituent CMD symptoms.

Conclusion

Evidence is still unclear whether employment after statutory retirement ages is associated with better mental health, and associations may be symptom‐specific. In the light of policies to encourage older workers to remain active in the labour market, more research is needed into the interrelationships between paid work and mental health, as well as other outcomes.
Enhancing experiential learning through virtual reality: System design and a case study in additive manufacturing
Authors: Rafa Rafia Rahman , Rahman Taufiq , Kobir Md Humaun , Yang Yiran , Deb Shuchisnigdha
Published: September 2024

The recent advancement in additive manufacturing (AM) leads to an extensive need for an industrial workforce in the near future. Workforce training in AM requires expensive capital investment for installing and maintaining this technology and proper knowledge about potential safety hazards. Traditional classroom settings often fail to bridge the critical gap between textbook learning and practical applications. Virtual reality (VR) training can simulate real‐world scenarios in a safe and controlled environment and improve student involvement to foster practical learning. In this paper, a virtual training platform for 3D printing has been developed and studied to improve AM education. The developed environment contains a selective laser sintering printer, a preparation station with necessary supplies, a control panel for process planning, and a post‐processing station. This platform provides students with excellent learning opportunities to gain hands‐on experiences and critical engineering skills on operating process parameters and safety measures. Undergraduate students majoring in industrial engineering were exposed to this learning approach to enhance their engagement and cognitive processing skills. Students' attentions were measured using eye metrics (fixation duration and preference index), and their exposure experiences were collected through the simulation sickness questionnaire, presence questionnaire, and system usability scale. Pre‐ and post‐VR training questionnaires and performance metrics (task completion time and accuracy) evaluated students' learning outcomes. Results provide valuable insights into students' attention, performance, and satisfaction with virtual training environments. Users' gaze behavior and subjective responses revealed many challenges that will help future researchers develop assistive instructions within this virtual educational platform.