bluuebunny/crossref_metadata_2025_split huggingface dataset:
An Efficient Descriptor for Rapid Determination of Dipole Moments and Band Alignments of 2D Janus Transition‐Metal Dichalcogenides
Authors: Liu Jia , Shen Tao , Wang Linghui , Ren Ji‐Chang , Liu Wei , Li Shuang 
Published: March 2024

AbstractThe dipole moment (µ) is a critical parameter in Janus structures, influencing band alignments and carrier transmissions. However, evaluating µ in 2D Janus layers is challenging due to the vast number of structures and the inefficiency of Kelvin probe force microscopy. Using the recently developed 2D Janus transition‐metal dichalcogenides (TMDCs) as a prototype, a descriptor is proposed based on fundamental parameters (atomic number and atomic radii) to investigate the relationship between atomic structures and µ. By constructing 621 structural models, this descriptor is applicable from monolayers to three‐layers. By considering shielding effect of terminal atoms, the performance of the descriptor has been significantly enhanced, resulting in a description accuracy of 94.6% for all TMDC systems. Based on this descriptor, the Anderson's Rule (AR) model can be extended to Janus bilayers in simulating band alignments, resulting in a substantial improvement in accuracy from 20.0% to 90.8%. This development holds crucial importance in screening Janus self‐doping P‐N junctions. The work provides an efficient descriptor based on inherent atomic properties for rapid determining dipole moment and band alignment in 2D Janus TMDCs, accelerating the design of devices with built‐in electronic field structures.
Molecular Design for Vertical Phase Distribution Modulation in High‐Performance Organic Solar Cells
Authors: Chen Zhihao , Zhang Shaoqing , Ren Junzhen , Zhang Tao , Dai Jiangbo , Wang Jingwen , Ma Lijiao , Qiao Jiawei , Hao Xiaotao , Hou Jianhui 
Published: March 2024

AbstractComponent distribution within the photoactive layer dictates the morphology and electronic structure and substantially influences the performance of organic solar cells (OSCs). In this study, a molecular design strategy is introduced to manipulate component and energetics distribution by adjusting side‐chain polarity. Two non‐fullerene acceptors (NFAs), ITIC‐16F and ITIC‐E, are synthesized by introducing different polar functional substituents onto the side chains of ITIC. The alterations result in different distribution tendencies in the bulk heterojunction film: ITIC‐16F with intensified hydrophobicity aligns predominantly with the top surface, while ITIC‐E with strong hydrophilicity gravitates toward the bottom. This divergence directly impacts the vertical distribution of the excitation energy levels, thereby influencing the excitation kinetics over extended time periods and larger spatial ranges including enhanced diffusion‐mediated exciton dissociation and stimulated charge carrier transport. Benefitting from the favorable energy distribution, the device incorporating ITIC‐E into the PBQx‐TF:eC9‐2Cl blend showcases an impressive power conversion efficiency of 19.4%. This work highlights side‐chain polarity manipulation as a promising strategy for designing efficient NFA molecules and underscores the pivotal role of spatial energetics distribution in OSC performance.
Dual‐Photosensitizer Synergy Empowers Ambient Light Photoactivation of Indium Oxide for High‐Performance NO2 Sensing
Authors: Park Seyeon , Kim Minhyun , Lim Yunsung , Oh DongHwan , Ahn Jaewan , Park Chungseong , Woo Sungyoon , Jung WooChul , Kim Jihan , Kim Il‐Doo 
Published: March 2024

AbstractLight‐activated chemiresistors offer a powerful approach to achieving lower‐temperature gas sensing with unprecedented sensitivities. However, an incomplete understanding of how photoexcited charge carriers enhance sensitivity obstructs the rational design of high‐performance sensors, impeding the practical utilization under commonly accessible light sources instead of ultraviolet or higher‐energy sources. Here, a rational approach is presented to modulate the electronic properties of the parent metal oxide phase, exemplified by this model system of Bi‐doped In2O3 nanofibers decorated with Au nanoparticles (NPs) that exhibit superior NO2 sensing performance. Bi doping introduces mid‐gap energy levels into In2O3, promoting photoactivation even under visible blue light. Additionally, green‐absorbing plasmonic Au NPs facilitate electron transfer across the heterojunction, extending the photoactive region toward the green light. It is revealed that the direct involvement of photogenerated charge carriers in gas adsorption and desorption processes is pivotal for enhancing gas sensing performance. Owing to the synergistic interplay between the Bi dopants and the Au NPs, the Au‐BixIn2‐xO3 (x = 0.04) sensing layers attain impressive response values (Rg/Ra = 104 at 0.6 ppm NO2) under green light illumination and demonstrate practical viability through evaluation under simulated mixed‐light conditions, all of which significantly outperforms previously reported visible light‐activated NO2 sensors.
Asymmetric Electron Redistribution in Niobic‐Oxygen Vacancy Associates to Tune Noncovalent Interaction in CO2 Photoreduction
Authors: Di Jun , Chen Chao , Wu Yao , Chen Hao , Xiong Jun , Long Ran , Li Shuzhou , Song Li , Jiang Wei , Liu Zheng 
Published: March 2024

AbstractThe role of vacancy associates in photocatalytic CO2 reduction is an open question. Herein, the Nb─O vacancy associates (VNb─O) are engineered into niobic acid (NA) atomic layers to tailor the CO2 photoreduction performance. The intrinsic charge compensation from O to Nb around Nb─O vacancy associates can manipulate the active electronic states, leading to the asymmetric electron redistribution. These local symmetry breaking sites show a charge density gradient, forming a localized polarization field to polarize nonpolar CO2 molecules and tune the noncovalent interaction of reaction intermediates. This unique configuration contributes to the 9.3 times increased activity for photocatalytic CO2 reduction. Meantime, this VNb─O NA also shows excellent photocatalytic activity for NO3−–NH4+ synthesis, with NH4+ formation rate up to 3442 µmol g−1 h−1. This work supplies fresh insights into the vacancy associate design for electron redistribution and noncovalent interaction tuning in photocatalysis.
Kinetics‐Tunable Hydrochromic Luminescence Switching in Rb3TbF6:Eu3+ Perovskite
Authors: Chen Jiangkun , Guo Yang , Chen Bing , Zheng Weilin , Zhang Xin , Wei Xiaohe , Cao Yaxin , Suo Hao , Wang Feng 
Published: March 2024

AbstractHydrochromic luminescent materials that are responsive to water or moisture have attracted considerable attention owing to their extensive use in sensing and information security. However, fine‐tuning hydrochromic response to water content remains unfulfilled research, posing constraints in the widespread application of hydrochromic luminescence. This study reports a 0D Rb3TbF6 perovskite with highly controllable hydrochromic characteristics. The Rb3TbF6 crystals exhibit a distinct hydrochromic luminescence switching after B‐site doping with Eu3+, stemming from Rb3TbF6 to Rb2TbF5 transformation that triggers intra‐crystal Tb3+‐to‐Eu3+ energy transfer. Through A‐site alkaline metal alloying, the sensitivity of the perovskite to water stimuli is precisely tuned, rendering distinct responses over a wide range of humidity conditions (RH: 1–90% RH) and water levels (v/v: 0.5–55%). As an added benefit, the hydrochromic crystals also show excellent repeatability and photothermal stability. These advances on hydrochromic materials provide exciting opportunities in water detection, humidity sensing, and multi‐level information encryption.
Thermodynamic and molecular mechanisms of ionic liquids for acetylene dehydration
Authors: Zhao Fei , Song Minghao , Liu Qinghua , Cheng Yongqiang , Kang Hongwei , Liu Shuqing , Lei Zhigang 
Published: March 2024

AbstractThe production of acetylene (C2H2) via calcium carbide method is an industrial process commonly used in the production of polyvinyl chloride resin. The dehydration of C2H2 is one crucial aspect. In this work, a novel approach based on ionic liquid (IL) separation was explored. Thermodynamic properties of the IL were predicted using the COSMO‐SAC model to screen for an appropriate absorbent. The loss of C2H2 and dehydration performance of IL during dehydration were measured by solubility experiment and laboratory‐scale absorption experiment. Quantum chemistry (QC) calculations and molecular dynamics (MD) simulations were utilized to explore the mechanism of the C2H2 dehydration process. [EMIM][Tf2N] was selected as the final absorbent to achieve highly selective dehydration with low C2H2 losses. Anions play a leading role in the dehydration process, and the dehydration effect mainly depends on hydrogen bonds. This work provides guidance for the rational design of a new absorbent for C2H2.
T–x diagrams for the CO2–H2O system: The importance of water content in CO2 transportation for carbon capture and storage
Authors: Wadsworth Lindsey A. , Wells Jonathan D. , Sloan E. Dendy , Koh Carolyn A. 
Published: March 2024

AbstractWhen water is present in a CO2 pipeline, corrosion or plugging can occur due to the formation of liquid water or gas hydrate, respectively. Understanding how corrosion and hydrate plugging can be avoided is important for enhanced oil recovery and carbon dioxide capture and storage processes. If the CO2 is sufficiently dried prior to transportation, the formation of these problematic free‐water phases can be avoided. In this work, isobaric T–x diagrams were developed from the P–T diagram for the CO2–H2O binary system. Pressures ranging from just below the lower quadruple point to above the lower critical end point were studied. These diagrams are meant to give the reader a better conceptual understanding of how the water composition in CO2–H2O mixtures will influence phases that form at different temperatures and pressures. The diagrams are analyzed from the perspective of flow assurance in CO2 transportation.
A data‐driven Bayesian approach for optimal dynamic product transitions
Authors: Flores‐Tlacuahuac Antonio , Fuentes‐Cortés Luis Fabián 
Published: March 2024

AbstractIn the processing industry, dynamic product transitions are essential for achieving high product quality, minimizing the use of raw materials and energy and reducing production costs. However, optimizing dynamic product transitions is a challenging task due to the complex dynamics of the process and the uncertainty in the measurements. In this article, a data‐driven Bayesian approach for optimal dynamic product transitions is proposed. The proposed approach is based on a dynamic optimization problem that is solved using a Bayesian optimization algorithm. One of the advantages of this approach for process optimization tasks is that it does not require a first‐principles dynamic mathematical model for drawing optimal solutions. The approach is applied to three case studies, and the results are comparable in performance quality with those obtained using a traditional gradient‐based optimization approach. The results show that the proposed approach is able to find optimal transition trajectories that meet the product composition requirements using smooth control actions. The approach is also able to cope with noisy measurements, which is an important feature in real‐world applications. The proposed approach has several advantages over traditional optimization approaches, including being data driven, able to cope with noisy measurements, computationally efficient, and it requires modest computational effort. Complex online optimal control problems can benefit from adopting a data‐driven Bayesian optimization scheme.
Employment, labor productivity and environmental sustainability: Firm‐level evidence from transition economies
Authors: Petreski Marjan , Tanevski Stefan , Stojmenovska Irena 
Published: March 2024

AbstractThis article investigates the impact of investment in environmentally sustainable practices on employment and labor productivity growth in transition economies. It explores the influence of labor skill composition and geographical variations on sustainability dynamics. Utilizing data from the World Bank's Enterprise Survey 2019 across 24 transition economies, an environmental sustainability index is constructed using Principal Components Analysis. To address endogeneity concerns, a combination of fixed effects and instrumental variables is employed. The findings highlight the significance of environmental sustainability for both employment and labor productivity growth. However, the observed relationships diminish in significance when comprehensively addressing endogeneity, suggesting a more nuanced and time‐dependent connection between environmentally sustainable practices and job growth. Notably, high‐skill firms experience a deceleration in job creation following sustainability investments, while low‐skill firms benefit from improved labor productivity. Geographically, Central Europe exhibits more pronounced impacts on labor productivity, potentially attributed to higher levels of development and sustainability awareness compared to Southeast Europe and the Commonwealth of Independent States.
CoCl2‐Induced hypoxia promotes hPDLSCs osteogenic differentiation through AKT/mTOR/4EBP‐1/HIF‐1α signaling and facilitates the repair of alveolar bone defects
Authors: Fan Zhibo , Liu Yanru , Lan Yuxin , Wu Yujie , Li Junyu , Xu Xiaomei 
Published: March 2024

AbstractBone defects are characterized by a hypoxic environment, which affects bone tissue repair. However, the role of hypoxia in the repair of alveolar bone defects remains unclear. Human periodontal ligament stem cells (hPDLSCs) are high‐quality seed cells for repairing alveolar bone defects, whose behavior changes under hypoxia. However, their mechanism of action is not known and needs to be elucidated. We hypothesized that hypoxia might be beneficial to alveolar bone defect repair and the osteogenic differentiation of hPDLSCs. To test this hypothesis, cobalt chloride (CoCl2) was used to create a hypoxic environment, both in vitro and in vivo. In vitro study, the best osteogenic effect was observed after 48 h of hypoxia in hPDLSCs, and the AKT/mammalian target of rapamycin/eukaryotic translation initiation factor 4e‐binding protein 1 (AKT/mTOR/4EBP‐1) signaling pathway was significantly upregulated. Inhibition of the AKT/mTOR/4EBP‐1 signaling pathway decreased the osteogenic ability of hPDLSCs under hypoxia and hypoxia‐inducible factor 1 alpha (HIF‐1α) expression. The inhibition of HIF‐1α also decreased the osteogenic capacity of hPDLSCs under hypoxia without significantly affecting the level of phosphorylation of AKT/mTOR/4EBP‐1. In vitro study, Micro‐CT and tissue staining results show better bone regeneration in hypoxic group than control group. These results suggested that hypoxia promoted alveolar bone defect repair and osteogenic differentiation of hPDLSCs, probably through AKT/mTOR/4EBP‐1/HIF‐1α signaling. These findings provided important insights into the regulatory mechanism of hypoxia in hPDLSCs and elucidated the effect of hypoxia on the healing of alveolar bone defects. This study highlighted the importance of physiological oxygen conditions for tissue engineering.
Ultrasound‐assisted insertion of a small‐diameter thoracic catheter for acute dorsal empyema
Authors: Hasegawa Yudai , Okazaki Akihito , Iwasaki Kazuhiko 
Published: March 2024

Key Clinical MessageUltrasound‐assisted small catheter placement may be considered in cases where computed tomography guidance is unavailable, and ultrasound can identify pleural effusions clearly, even in cases where empyema is localized solely on the dorsal side.AbstractThoracic catheter insertion for empyema can be challenging when the pleural effusion is localized dorsally and computed tomography guidance is unavailable. We report the case of a 40‐year‐old man with acute dorsal bacterial empyema who underwent successful ultrasound‐assisted catheter placement in an orthopneic position.
Cu(II)‐Catalyzed Enantioselective Aza‐Friedel‐Crafts Reaction of 1‐Naphthols and Electron‐Rich Phenols with Isatin‐Derived Ketimines
Authors: Cai Qihang , Yu Tianxu , Li Jiahui , Zhao Yan , Hou Jiaqi , Xue Leipeng , Yu Shibo , Yao Chao , Li Yue‐Ming 
Published: March 2024

AbstractNew chiral ligands could be obtained by introducing proline moieties and imidazoline moieties to binaphthyl skeletons. The chiral ligands exhibited balanced rigidity and flexibility which could allow the change of the conformations during the reactions on one hand, and could provide sufficient asymmetric induction on the other. The proline moiety could act as a linker connecting the binaphthyl skeletons and the imidazoline moieties as well as a coordinating group for the central metal, and the electronic and steric properties of the imidazoline groups could be carefully fine‐tuned by the use of different substituents. In the presence of Cu(II) catalyst bearing such chiral ligands, aza‐Friedel–Crafts reaction of 1‐naphthols and electron‐rich phenols with isatin‐derived ketimines provided the desired products with good to excellent yields and up to 99 % ee. The reactions showed good scalability, and excellent ee could still be obtained when the reaction was carried out in gram‐scale.
An overview of metals extraction and recovery from industrial wastewater sludge
Authors: Al‐Mutair M. , Kumar Rajeev , Al‐Mur Bandar A. , Mohamed Olfat A. , Barakat M. A. 
Published: March 2024

AbstractIndustrial wastewater sludge is one of the vital sources of metals, including heavy metals, valuable metals, and precise metals. Apart from metals' necessity and economic value, some are toxic and harmful to the environment. This review explores the technologies currently applied for extracting and recovering heavy metals from industrial wastewater sludge. The technologies have been explained, and the merits and demerits of methods, as reported in past investigations, have been highlighted. The salient findings of this review are that the hydrometallurgical processes using acid leaching (H2SO4, HNO3, HCl, etc.) have been considered for the metal extraction process. Metal dissolution, concentration/purification, and recovery are the main stages of hydrometallurgical processes. The selection of successive metal recovery methods depends on the concentration of metals and chemical characteristics of industrial wastewater sludge. Different metal purification and concentrations were reported, including adsorption, ion exchange solvent extraction, and so forth, while precipitation and electrodeposition were mainly applied for metal recovery from industrial wastewater sludge. In this review, the cost and economic viability of the metal recovery process are also evaluated by previous reported studies. This review may be considered a valuable source of information for environmentally friendly and cost‐effective methods for metal recovery from industrial wastewater sludge.
Cardiovascular outcomes between dapagliflozin versus empagliflozin in patients with diabetes mellitus
Authors: Kim Jee‐Heon , Yoon Young‐Chae , Kim Young‐Hoon , Park Jong‐Il , Choi Kang‐Un , Nam Jong‐Ho , Lee Chan‐Hee , Son Jang‐Won , Park Jong‐Seon , Kim Ung 
Published: March 2024

AbstractBackgroundSodium‐glucose co‐transporter 2 (SGLT2) inhibitors have been demonstrated to decrease cardiovascular adverse events. However, there is little real‐world clinical evidence regarding a direct comparison between dapagliflozin and empagliflozin in patients with diabetes mellitus (DM).HypothesisA difference in the cardiovascular efficancy of dapagliflozin versus empagliflozin in DM patients was anticipated, aiming to guide the optimal choice of SGLT2 inhibitors based on cardiovascular outcomes.MethodsFrom 2014 to 2020, a total of 1549 patients with DM who were prescribed SGLT2 inhibitors such as dapagliflozin or empagliflozin were retrospectively enrolled. We categorized the study population into two groups: dapagliflozin (n = 981) and empagliflozin group (n = 568). The primary endpoint was major adverse cardiovascular events (MACE), defined as a composite of all‐cause death, myocardial infarction (MI), stroke, or hospitalization for heart failure (HF) over a 3‐year period.ResultsPropensity‐score matching was performed (537 patients in each group). The mean age and hemoglobin A1c were 58.2 ± 13.0 years and 8.4 ± 1.7%, respectively. There was no significant difference between the dapagliflozin and empagliflozin groups in the risk of MACE (3.7% vs. 4.8%, hazard ratio [HR], 1.31; 95% confidence interval [CI], 0.73–2.35; p = 0.349). Furthermore, there were no differences between the two groups in secondary endpoints including all‐cause death, MI, stroke, and hospitalization for HF. Prior MI and history of HF were independent predictors of MACE.ConclusionsDapagliflozin and empagliflozin showed no significant difference of real‐world clinical cardiovascular outcomes in patients with DM over a 3‐year period. Further large randomized clinical trials will be warranted for better evaluation.
Reviewing various feature selection techniques in machine learning‐based botnet detection
Authors: Baruah Sangita , Borah Dhruba Jyoti , Deka Vaskar 
Published: March 2024

SummaryMachine learning approaches are widely used for the detection and classification of emerging botnet variations due to their ability to yield more precise results compared to traditional methods. The relevancy of the features plays a major role in these detection algorithms' effectiveness. As such, the most distinctive characteristics must be extracted from a high‐dimensional dataset that is used to classify botnets. Nevertheless, we discovered that the majority of earlier studies lacked proper analysis and paid little attention to the various feature selection techniques. The main goal of this work is to investigate and assess the advantages and disadvantages of the different feature selection techniques used for botnet detection. Studies show that feature selection is a very efficient way to decrease the amount of storage and processing power required while simultaneously increasing classification accuracy. As a consequence, its application in many other fields has grown. The field of feature selection is recognized for its non‐deterministic polynomial‐time hardness; to mitigate this hardness, metaheuristic techniques have been applied. Metaheuristic algorithms are exceptionally good at performing a global search. In order to choose feature subsets optimally in the field of botnet detection, we additionally prioritize the use of metaheuristic methods. This study offers a more thorough insight of the feature selection strategies that are primarily employed by machine learning‐based botnet detection models. It also offers insights into how better feature selection approaches might be applied to strengthen botnet detection mechanisms. Additionally, it will help in understanding the limitations of existing approaches and identifying areas for improvement.