bluuebunny/crossref_metadata_2025 huggingface dataset:
Coordination Compound Derived Co9S8 Supported on Nitrogen and Sulfur Co‐Doped Porous Carbon for Oxygen Reduction Reaction
Authors: Zhao Yuan , Liu Wenqiang , Teng Rujie , Dong Chenzhang , Zhang Xiaojuan , Wang Wei , Zhu Dongdong
Published: August 2024

Cobalt sulfide, a class of metal chalcogenide with tunable electronic structure and component distribution, has attracted considerable interest in renewable energy conversion and utilization. In this work, we report a facile, efficient and scalable method to synthesize Co9S8 supported on nitrogen and sulfur co doped porous carbon (Co9S8/N,S‐PC) hybrid from the annealing treatment of a coordination compound assembled by 2‐mercaptobenzimidazole, 4,4‐bipyridine and cobalt salt. The heteroatom of organic ligand could efficiently tune the electronic properties of Co9S8 nanoparticles and well‐designed carbon. Meanwhile the interaction of organic ligands provides a platform for the high dispersion of Co9S8. Owing to the synergetic effect, the Co9S8/N,S‐PC catalyst shows an admirable oxygen reduction reaction (ORR) activity with the E1/2 of 0.804 V vs. RHE, together with good durability, and tolerance to methanol poisoning in alkaline media.
Understanding the Role of H2O in Heterogeneous Catalysis of COx Hydrogenation
Authors: Yan Zhiqiang , Shi Peixiang , Wang Jingjing , Song Yueyin , Ban Hongyan , Li Congming
Published: August 2024

The effects of H2O in heterogeneous catalysis of COx (CO2, CO) hydrogenation have been intricate and controversial for many years. On the one hand, H2O molecules and their derivatives (O, H, OH) serve as reactants or co‐reactants, playing a role in modulating the reaction pathway through specific mechanisms. On the other hand, the presence of H2O can influence the catalytic performance by altering the physicochemical properties of the catalyst, such as particle size and chemical state, among others. More importantly, the dual role of H2O leads to both positive and negative outcomes, challenging our understanding of its impact. In this mini review, the relevant research results are summarized in terms of the promoting and inhibiting effects of H2O of the COx hydrogenation reaction (e. g., synthesis of methanol, Fischer‐Tropsch synthesis, methanation, etc.) and discussed from the perspective of catalyst and reaction mechanism, which may provide a certain theoretical basis for the design and development of high‐performance catalysts and referable experience for the further exploration and utilization of H2O effects on related fields as well.
Ambient air pollution and survival in childhood cancer: A nationwide survival analysis
Authors: George Paul E. , Zhao Jingxuan , Liang Donghai , Nogueira Leticia M.
Published: August 2024

Background

Particulate matter consisting of fine particles measuring 2.5 microns or less in diameter (PM2.5), a component of air pollution, has been linked to adverse health outcomes. The objective of this study was to assess the association between ambient PM2.5 exposure and survival in children with cancer in the United States.

Methods

Individuals aged birth to 19 years who were diagnosed with cancer between January 1, 2004, and December 31, 2019, were selected from the National Cancer Database. The association between the annual PM2.5 level at the patient's zip code of residence at the time of diagnosis and overall survival was evaluated using time‐varying Cox proportional hazards models (crude and adjusted for diagnosis year and age). To address concerns that exposure to air pollution is correlated with other social determinants of health, the authors tested the association between PM2.5 levels and survival among sociodemographic subgroups.

Results

Of the 172,550 patients included, 27,456 (15.9%) resided in areas with annual PM2.5 concentrations above the US Environmental Protection Agency (EPA) annual PM2.5 standard of 12 μg/m3. Residing in these high‐pollution areas was associated with worse overall survival (adjusted hazard ratio [aHR], 1.06; 95% confidence interval [CI], 1.012–1.10). Similarly, when PM2.5 was evaluated as a linear measure, each unit increase in PM2.5 exposure was associated with worse survival (aHR, 1.011; CI, 1.005–1.017). Exposure to PM2.5 at levels above the EPA standards was also significantly associated with worse overall survival among sociodemographic subgroups.

Conclusions

Exposure to PM2.5 was significantly associated with worse overall survival among children with cancer, even at levels below EPA air quality standards. These results underscore the importance of setting appropriate air quality standards to protect the health of this sensitive population.

Plain Language Summary

The authors investigated how living in areas with high air pollution (defined as particulate matter consisting of fine particles measuring 2.5 microns or less in diameter; PM2.5) affects the overall survival of children with cancer in the United States.

The results indicated that children living in areas with higher PM2.5 levels, and even at levels below prior and current US Environmental Protection Agency standards, had lower survival rates than children living in areas with lower levels of PM2.5.

This finding emphasizes the need for stricter air quality standards to better protect children, particularly those with serious health conditions like childhood cancer.
First Example of Single‐Crystal Nanodiamonds Immobilized in Porous SiO2‐Aerogel Matrix: Synthesis and Characterization
Authors: Fomina Irina G. , Gozhikova Inna O. , Sipyagina Nataliya A. , Straumal Elena A. , Kopitsa Gennady P. , Mazilkin Andrey A. , Eliseev Andrei A. , Efimov Nikolay N. , Zavorotny Yury S. , Shvidchenko Alexander V. , Vul' Alexander Y. , Eremenko Igor L. , Lermontov Sergey A.
Published: August 2024

A first composite material containing uniformly dispersed disaggregated detonation nanocrystalline diamonds (DNDs) in SiO2 aerogel matrix was prepared. The synthetic protocol included hydrolysis of tetramethyl orthosilicate (Si(OMe)4, TMOS) by hydrosol of surface carboxylated DNDs with a typical size of 4–5 nm with DMSO serving as a cosolvent and a stabilizer of DND single crystals. Composite samples containing DNDs in silica aerogel matrix in concentration 1.0, 0.1 and 0.01 % w/w were prepared at ambient temperature. HRTEM data revealed that DNDs nanocrystals were uniformly distributed in aerogel and did not form aggregates. Textural and optical composites’ properties were determined.
A Synopsis on CO2 Capture by Synthetic Hydrogen Bonding Receptors
Authors: Giri Monalisa , Guchhait Tapas
Published: August 2024

Carbon dioxide (CO2) is one of the most abundant greenhouse gases in Earth's atmosphere and responsible for global warming. Therefore, aerial CO2 capture and sequestration has become a major task for human community. Though several adsorbents for CO2 including activated carbon, zeolites, metal‐organic frameworks (MOFs), and other surface‐modified porous materials are well developed, the supramolecular approaches using synthetic hydrogen‐bonding receptors are less explored. This review article highlights the synthetic development of various artificial receptors and their properties toward fixation of aerial CO2 as carbonate (CO32−), bicarbonate (HCO3−), or carbamate (−NHCOO−/>NCOO−) ions, induced by excess fluoride (F−) or hydroxide (OH−) ions as their tetrabutylammonium salts. The utilization of encapsulated carbonate/bicarbonate/carbamate complexes in anion exchange metathesis for separation of oxyanions from aqueous solutions are also discussed. In addition, the release of CO2 and regeneration of receptor molecules are described in a number of occasions. Most importantly, the formation of anion complexes as crystalline materials in solid‐state is described in terms of supramolecular chemistry and correlated with their solution‐state properties. Finally, the types of receptors containing various functional groups are scrutinized in CO2 uptake, storage, and release processes and hints of endeavours for future research are delineated.
Thermal Migration to Recover Spent Pt/C Catalyst
Authors: Du Yu , Wang Ran , Huang Tao , Yang Xupin , Yan Shicheng , Zou Zhigang
Published: August 2024

Recovery of spent Pt/C catalyst is a sustainable low‐cost route to promote large‐scale application of hydrogen fuel cells. Here, we report a thermal migration strategy to recover the spent Pt/C. In this route, the ZIF‐8 is used to produce nitrogen doped porous carbon (NC) with abundant pyrimidine nitrogen sites as the new support. Subsequently, the spent Pt/C, NC, and NH4Cl etching reagent are mixed and heated at 900 °C to thermally migrate Pt from Pt/C onto NC with the help of NH4Cl etching reagent. The thermal‐volatilized Pt tends to be captured by the pyrimidine nitrogen sites of NC support, thus producing the Pt clusters or 4–5 nm Pt particles. The recovered Pt/NC catalyst exhibits the highly stable oxygen reduction activities with a mass activity of 0.6 A mgPt−1 after 30000‐cycle accelerated durability test.
A Photoenzymatic Pathway for Gram‐Scale Synthesis of 25‐Hydroxyvitamin D3
Authors: Xu Caihong , Huang Yawen , Li Huanhuan , Shen Qianqian , Wang Feng , Shi Jianjun , Duan Peigao , Zhang Wuyuan
Published: August 2024

Vitamin D and its analogues play a crucial role in promoting the well‐being of both humans and animals. However, the current synthesis of this vital class of nutrients heavily relies on chemical transformations, which suffer from low step‐ and atom‐efficiency due to lengthy synthetic pathways. To enhance sustainability in the chemical industry, it is necessary to develop alternative synthetic processes. Herein, we present a photoenzymatic approach for synthesizing 25‐hydroxyvitamin D3 from 7‐dehydrocholesterol. In this sequential synthesis, 7‐dehydrocholesterol is initially hydroxylated at the C25 C−H bond, resulting in an 85 % conversion to 25‐hydroxyl‐7‐dehydrocholesterol. Subsequently, by employing photo‐irradiation using a monochromatic LED ultraviolet light source in a batch reactor and thermal isomerization, 25‐hydroxyvitamin D3 is obtained in satisfactory yield. This photoenzymatic process significantly reduces the need for purification steps and allows for gram‐scale synthesis of the target product. Our work offers a selective, efficient, and environmentally friendly method for synthesizing 25‐OH‐vitamin D3, addressing the limitations of current synthetic approaches.
Design, synthesis, molecular modeling, in vitro evaluation of novel piperidine‐containing hydrazone derivatives as cholinesterase inhibitors
Authors: Tok Fatih , Baltaş Nimet , Abas Burçin İrem , Tatar Yılmaz Gizem , Kaya Süleyman , Koçyiğit‐Kaymakçıoğlu Bedia , Çevik Özge
Published: August 2024

In an effort to develop new and effective therapeutic agents for Alzheimer's disease, a series of hydrazone derivatives bearing piperidine rings have been designed and synthesized. The chemical structures of the compounds were characterized by various spectroscopic techniques. In vitro antioxidant and cholinesterase activities of the compounds were evaluated. Among the compounds, N12 exhibited the most antioxidant activity in all methods (CUPRAC, FRAP, DPPH, ABTS). In vitro acetylcholinesterase (AChE) activity results of the compounds showed good IC50 values between 14.124 ± 0.084 and 49.680 ± 0.110 µM were obtained (IC50 = 38.842 ± 0.053 µM for Donepezil). Among the compounds, N7 and N6 are much more effective derivatives than the standard compound donepezil with IC50 values of 14.124 ± 0.084 and 17.968 ± 0.072 µM, respectively. In vitro, butyrylcholinesterase (BChE) inhibition values of the compounds were between 13.505 ± 0.025 and 52.230 ± 0.027 μm. Among the compounds, N6 has the highest BChE inhibition with an IC50 value of 13.505 μm in the series. The cytotoxicity and AChE inhibitory activity of the compounds on SH‐SY5Y cell lines were also evaluated. Kinetic studies were also performed to determine the behavior of the compounds as competitive or noncompetitive inhibitors. The binding modes of N6, which was determined to be highly effective according to in vitro analyses, with AChE and BChE were investigated using molecular docking studies, and the stability of the complexes was determined by molecular dynamics simulations. These findings indicated that AChE and BChE enzymes maintained their overall structural stability and compactness during interactions with compound N6.
Targeted degradation of KRAS protein in non‐small cell lung cancer: Therapeutic strategies using liposomal PROTACs with enhanced cellular uptake and pharmacokinetic profiles
Authors: Wang Xiaowen , Su Linyu , Niu Chong , Li Xiao , Wang Ruijie , Li Bo , Liu Sha , Xu Yuwen
Published: August 2024

The role of KRAS mutation in non‐small cell lung cancer (NSCLC) initiation and progression is well‐established. However, “undruggable” KRAS protein poses the research of small molecule inhibitors a significant challenge. Addressing this, proteolysis‐targeting chimeras (PROTACs) have become a cutting‐edge treatment method, emphasizing protein degradation. A modified ethanol injection method was employed in this study to formulate liposomes encapsulating PROTAC drug LC‐2 (LC‐2 LPs). Precise surface modifications using cell‐penetrating peptide R8 yielded R8‐LC‐2 liposomes (R8‐LC‐2 LPs). Comprehensive cellular uptake and cytotoxicity studies unveiled that R8‐LC‐2 LPs depended on concentration and time, showcasing the superior performance of R8‐LC‐2 LPs compared to normal liposomes. In vivo pharmacokinetic profiles demonstrated the capacity of DSPE‐PEG2000 to prolong the circulation time of LC‐2, leading to higher plasma concentrations compared to free LC‐2. In vivo antitumor efficacy research underscored the remarkable ability of R8‐LC‐2 LPs to effectively suppress tumor growth. This study contributed to the exploration of enhanced therapeutic strategies for NSCLC, specifically focusing on the development of liposomal PROTACs targeting the “undruggable” KRAS protein. The findings provide valuable insights into the potential of this innovative approach, offering prospects for improved drug delivery and heightened antitumor efficacy.
Adult Offspring of Deer Mouse Breeding Pairs Selected for Normal and Compulsive‐Like Large Nesting Expression Invariably Show the Same Behavior Without Prior In‐Breeding
Authors: Stoppel Heike , Harvey Brian H. , Wolmarans De Wet
Published: August 2024

Obsessive‐compulsive disorder is a neuropsychiatric condition with notable genetic involvement. Against this background, laboratory‐housed deer mice of both sexes varyingly present with excessive and persistent large nesting behavior (LNB), which has been validated for its resemblance of clinical compulsivity. Although LNB differs from normal nesting behavior (NNB) on both a biological and cognitive level, it is unknown to what extent the expression of LNB and NNB is related to familial background. Here, we randomly selected 14 NNB‐ and 14 LNB‐expressing mice (equally distributed between sexes) to constitute 7 breeding pairs of each phenotype. Pairs were allowed to breed two successive generations of offspring, which were raised until adulthood (12 weeks) and assessed for nesting expression. Remarkably, our findings show that offspring from LNB‐expressing pairs build significantly larger nests compared to offspring from NNB‐expressing pairs and the nesting expression of the offspring of each breeding pair, irrespective of parental phenotype or litter, is family specific. Collectively, the results of this investigation indicate that LNB can be explored for its potential to shed light on heritable neurocognitive mechanisms that may underlie the expression of specific persistent behavioral phenotypes.
Adaptive interventions for advancing in situ wildlife disease management
Authors: Wilkinson Vicky , Richards Shane A. , Burgess Leah , Næsborg‐Nielsen Christina , Gutwein Katja , Vermaak Yolandi , Mounsey Kate , Carver Scott
Published: August 2024

There is a critical need for advancements in disease management strategies for wildlife, but free‐living animals pose numerous challenges that can hinder progress. Most disease management attempts involve fixed interventions accompanied by post hoc outcome assessments focused on success or failure. Though these approaches have led to valuable management advances, there are limitations to both the rate of advancement and amount of information that can be gained. As such, strategies that support more rapid progress are required. Sarcoptic mange, caused by epidermal infection with Sarcoptes scabiei mites, is a globally emerging and re‐emerging panzootic that exemplifies this problem. The bare‐nosed wombat (Vombatus ursinus), a marsupial endemic to southeastern Australia, is impacted by sarcoptic mange throughout its geographic range and enhanced disease management capabilities are needed to improve upon existing in situ methods. We sought to advance in situ wildlife disease management for sarcoptic mange in free‐living bare‐nosed wombats, implementing an adaptive approach using fluralaner (Bravecto, MSD Animal Health) and a structured process of learning and method‐optimisation. By using surveillance of treated wombats to inform real‐time management changes, we have demonstrated the efficacy of topically administered fluralaner at 45 and 85 mg/kg against sarcoptic mange. Importantly, we observed variation in the effects of 45 mg/kg doses, but through our adaptive approach found that 85 mg/kg doses consistently reduced mange severity. Through modifying our surveillance program, we also identified individual‐level variation in wombat observability and used this to quantify the level of surveillance needed to assess long‐term management success. Our adaptive intervention represents the first report of sarcoptic mange management with fluralaner in free‐living wildlife and evaluation of its efficacy in situ. This study illustrates how adapting interventions in real time can advance wildlife disease management and may be applicable to accelerating in situ improvements for other host–pathogen systems.
From darkness to twilight: Morphological divergence between cave and surface‐subterranean ecotone Niphargus species
Authors: Biró Anna , Balázs Gergely , Fišer Žiga , Fišer Cene , Horváth Gergely , Herczeg Gábor
Published: August 2024

Subterranean and surface habitats are in stark contrast in several environmental factors. Therefore, adaptation to the subterranean environment typically impedes the (re)colonisation of surface habitats. The genus Niphargus includes amphipod crustaceans that primarily occupy subterranean habitats. All its species show typical adaptations to the subterranean environment. However, some Niphargus species occur in surface‐subterranean ecotones. To understand whether (i) habitat‐based phenotypic divergence is present between the cave and the ecotone species and (ii) similar phenotypes emerge independently in each ecotone, we studied morphological divergence between four cave and four ecotone Niphargus species based on 13 functional morphological traits. To account for different selection acting on the sexes, we included both males (N = 244) and females (N = 222). Nine out of 13 traits showed habitat‐divergence. Traits related to feeding and crawling were shorter, while traits related to oxygenation were larger in ecotone species. Eleven out of 13 traits were sexually dimorphic. Traits related to oxygenation and crawling were larger in females, while the trait related to swimming was larger in males. We found that the extent of sexual dimorphism differs between the habitats in eight traits related to sensing, feeding, oxygenation and crawling. Additionally, we found that in certain traits related to sensing and oxygenation, habitat‐related differences are only present in one sex, but not the other. We conclude that the detected differences between the cave and the ecotone species indicate divergent evolution, where similarities among the different species within habitat type indicate convergent evolution. The high degree of sexual dimorphism paired with differences in sexual dimorphism between the habitats in certain traits suggest that sexual and fecundity selections have comparable effects to environmental selection. Thus, studies of habitat‐dependent adaptations investigating one sex only, or not considering sexual dimorphism, can lead to erroneous conclusions.
A matter of scale: Identifying the best spatial and temporal scale of environmental variables to model the distribution of a small cetacean
Authors: Goh Tiffany , Jessopp Mark , Rogan Emer , Pirotta Enrico
Published: August 2024

The importance of scale when investigating ecological patterns and processes is recognised across many species. In marine ecosystems, the processes that drive species distribution have a hierarchical structure over multiple nested spatial and temporal scales. Hence, multi‐scale approaches should be considered when developing accurate distribution models to identify key habitats, particularly for populations of conservation concern. Here, we propose a modelling procedure to identify the best spatial and temporal scale for each modelled and remotely sensed oceanographic variable to model harbour porpoise (Phocoena phocoena) distribution within the Irish Exclusive Economic Zone. Harbour porpoise sightings were recorded during dedicated line‐transect aerial surveys conducted in the summers of 2016, 2021 and 2022. Binary generalised additive models were used to assess the relationships between porpoise presence and oceanographic variables at different spatial (5–40 km) and temporal (daily, monthly and across survey period) scales. Selected variables included sea surface temperature, thermal fronts, chlorophyll‐a, sea surface height, mixed layer depth and salinity. A total of 30,514 km was covered on‐effort with 216 harbour porpoise sightings recorded. Overall, the best spatial scale corresponded to the coarsest resolution considered in this study (40 km), while porpoise presence showed stronger association with oceanographic variables summarised at a longer temporal scale. Habitat models including covariates at coarse spatial and temporal scales may better reflect the processes driving availability and abundance of resources at these large scales. These findings support the hypothesis that a multi‐scale approach should be applied when investigating species distribution. Identifying suitable spatial and temporal scale would improve the functional interpretation of the underlying relationships, particularly when studying how a small marine predator interacts with its environment and responds to climate and ecosystem changes.
Small towns limit dispersal and reduce genetic diversity in populations of Texas horned lizards
Authors: Wall Ashley E. , Biffi Daniella , Ackel Alexis , Moody Raymond W. , Stevens Tom K. , Williams Dean A.
Published: August 2024

There is a general expectation that urban populations will be fragmented and the movement of individuals will be restricted leading to low effective population sizes, low genetic diversity, higher inbreeding, and higher differentiation than populations living in more continuous habitat. In this study, we compare the genetic diversity and differentiation of Texas horned lizards that are found in four small towns (Kenedy, Karnes City, Rockdale, and Smithville) in Texas and at Tinker Air Force Base, Oklahoma to populations that occur in 16 natural areas and to an introduced population in South Carolina. We also present more detailed spatial genetic data and home range data for several of the towns. Texas horned lizards (Phrynosoma cornutum) living in small towns have lower genetic diversity, higher differentiation, and smaller effective population sizes than populations located in more natural areas. There was evidence for human‐mediated movement of lizards into town; however, it has not been enough to counteract the effects of drift. Home range size is smaller in town than in more natural areas. Genetic patterns suggest dispersal occurs over short distances and is inhibited across areas with a high percent of impervious surface and major roads. These data suggest that effective planning to maintain suitable habitat and corridors to facilitate movement is critical to maintaining small terrestrial species like the Texas horned lizard and must be integrated into the early stages of urban development.
Fine‐scale phenotypic variation of a large herbivore in a pulsed environment
Authors: Foley Aaron M. , Gann Kory , Hewitt David G. , DeYoung Randy W. , Fulbright Timothy E. , Ortega‐S. J. Alfonso , Campbell Tyler A.
Published: August 2024

The resource rule hypothesis predicts that geographic differences in body size among populations of organisms are due to the amount, availability, and quality of food resources. For instance, the body size of large herbivores is often correlated with soil characteristics because better soils produce better forage. In semiarid environments, rainfall variation is an important driver of forage availability, especially highly nutritious annual forbs. Thus, in such pulsed‐resource environments, it is unclear whether the body size of large herbivores is influenced by fixed resources correlated with soil characteristics, irregular resource pulses correlated with rainfall, or both. Furthermore, it is not clear whether phenotypic expression is a function of forage quality or quantity. During the early autumns of 2011–2018, we captured 4554 white‐tailed deer (Odocoileus virginianus) on seven rangeland sites in the semiarid climate of South Texas, USA. The sites range from coastal to 140 km inland and represent gradients in both soil texture and annual rainfall. We recorded age‐ and sex‐specific indices of skeletal size, antler size, and body mass. Site‐specific soil characteristics explained most of the variation in skeletal size; percent sand was inversely related to skeletal size. For environmentally sensitive phenotypes (antler size and body mass), both soil characteristics and rainfall were influencers; increases in rainfall reduced the negative effect of sand. Percent sand and rainfall were positively correlated with annual biomass of preferred forbs, yet all phenotypic traits declined with increases in forb quantity. Increases in percent shrub cover increased all phenotype sizes. Our data suggest that the phenotypic expression of large herbivores in semiarid environments is driven by forage quality via edaphic characteristics rather than forage quantity via rainfall. Specifically, less sand in the soil allows for the development of shrub communities, which in turn provide a consistent source of forage in a variable, pulsed‐rainfall environment. Although forbs are of higher quality, they are highly ephemeral. The availability of a consistent source of forage may enable white‐tailed deer to extend time invested in body growth, which results in greater phenotype size. Our findings align with the resource rule hypothesis that identifies resource availability as a fundamental element explaining geographical variation in phenotypic expression.
Tailoring the Periphery Aliphatic Group of Cathode Organosulfide for Rechargeable High‐Performance All‐Solid‐State Lithium Battery
Authors: Chen Yan , Yang Mingcong , Hu Wei , Chen Tao , Li Jun , Wang Shun , Jin Huile , Wang Jichang
Published: August 2024

Organic cathode materials exhibit higher energy storage capacity, their poor cyclability due to dissolution in liquid organic electrolytes remains a challenge. However, recently, the electrochemical behavior of organopolysulfides incorporating N‐heterocycles unveils promising cathode materials with stable cycling performance. Herein, the integration of organosulfides salt as cathodes with solid electrolytes, exemplified by sodium allyl(methyl)carbamodithioate and sodium diethylcarbamodithioate with a polymer solid electrolyte of polyethylene oxide and LiTFSI, addresses the poor electrochemical stability of organic electrodes. Comparative analysis highlights sodium allyl(methyl)carbamodithioate's superior electrochemical performance and stability compared with sodium diethylcarbamodithioate, emphasizing the efficacy of periphery aliphatic modification in enhancing electrode capacity, rate performance, and electrochemical stability for organosulfide materials within all‐solid‐state lithium organic batteries. We also explore the origin of periphery aliphatic modification in these enhancing electrochemical performances by kinetic analysis and thermodynamic analysis. Furthermore, employing density functional theory calculations and ex situ FTIR experiments elucidates the critical role of the N–C=S structure in the energy storage mechanism. This research advances organic cathode design within organosulfide materials, unlocking the potential of all‐solid‐state lithium organic batteries with enhanced cyclability, propelling the development of next‐generation energy storage systems.
[4+2]‐Cycloaddition Reactions to Corannulene Accelerated by η6‐Coordination of Ruthenium Complexes
Authors: Lebcir Amir , Boukhari Abbes , Solà Miquel , García‐Rodeja Yago
Published: August 2024

The influence of different (LRu)nII (L=Cp– (n=1, 2); C6H6) moieties η6‐coordinated to corannulene ((CpRu)+, (Benzene)Ru2+ and (CpRu)22+) has been explored by using the Activation Strain Model (ASM) of reactivity together with the Energy Decomposition Analysis (EDA) scheme. The results obtained have been compared with those obtained for the non‐coordinated corannulene counterpart. It has been observed that the presence of the ruthenium moiety favors both kinetically and thermodynamically the [4+2]‐cycloaddition reaction with cyclopentadiene. The factors governing these differences depend on the nature of the [Ru] complex. Whereas the interaction energy is solely responsible for the lower activation energy for the monocationic system (CpRu)+, not only the higher interaction but also the lower strain energy explain the much higher reactivity observed for the dicationic systems ((C6H6)Ru2+ and (CpRu)22+). In this latter case, the Pauli repulsion energy term is the factor controlling the differences in the interaction energies, following the so‐called Pauli repulsion‐lowering concept. Finally, when η6‐coordinating mono‐ or dicationic ruthenium complexes, although the [4+2]‐cycloaddition reaction in the external rim bonds remains the thermodynamically and kinetically more favourable, the cycloaddition becomes also thermodynamically feasible in some internal bonds.
Visible Light‐Induced Radical Tandem Cyclization of o‐Isocyanodiaryl Amines with Arylthiodifluoroalkyl 2‐Pyridyl Sulfones or Difluormethyl‐ Bromides
Authors: Liang Yong‐Xin , Ai Qing‐Wen , Yang Zi‐Xuan , Zhao Yu‐Long
Published: August 2024

A visible‐light‐induced photoredox‐catalyzed radical tandem cyclization of o‐isocyanodiaryl amines with arylthiodifluoroalkyl 2‐pyridyl sulfones or difluormethyl bromides has been realized for the first time. The reaction works with a broad range of substrates and provides a simple and efficient method for the synthesis of 11‐difluoromethyl‐substituted dibenzodiazepines from easily available starting materials in very mild conditions.
A novel extended Kumaraswamy distribution and its application to COVID‐19 data
Authors: Suleiman Ahmad Abubakar , Daud Hanita , Ishaq Aliyu Ismail , Othman Mahmod , Alshanbari Huda M. , Alaziz Sundus Naji
Published: August 2024

In the field of biomedical research, data characteristics often exhibit significant variability, challenging the applicability of classical probability distributions for biomedical data modeling. In this research, we introduce a novel four‐parameter distribution called the odd beta prime Kumaraswamy (OBPK) distribution, derived from the odd beta prime generalized family of distributions and the Kumaraswamy distribution. This distribution exhibits greater flexibility compared with the traditional Kumaraswamy distribution. Importantly, the OBPK distribution offers symmetrical, right‐skewed, left‐skewed, bathtub, N‐shaped, J‐shaped, and reversed J‐shaped densities, as well as varied hazard functions, including increasing, decreasing, bathtub, increasing‐decreasing, upside‐down bathtub, and N‐shaped forms. These curvature patterns make it particularly useful for modeling biomedical data. We derive some basic properties of the OBPK distribution. Parameters are estimated using the maximum likelihood approach, and the performance of various estimators is assessed via Monte Carlo simulations. Finally, four applications to real data on COVID‐19 mortality rates from different countries are evaluated to demonstrate the importance of the OBPK model over other extended versions of the Kumaraswamy models. The empirical findings suggest that the OBPK model outperforms other extended versions of the Kumaraswamy models in these applications.
Systematic Modeling and Optimization for High‐Efficiency Interdigitated Back‐Contact Crystalline Silicon Solar Cells
Authors: Khokhar Muhammad Quddamah , Yousuf Hasnain , Alamgeer  , Chu Mengmeng , Ur Rahman Rafi , Jony Jaljalalul Abedin , Qamar Hussain Shahzada , Pham Duy Phong , Yi Junsin
Published: August 2024

This study utilizes Quokka3, an advanced solar cell simulation program, specifically tailored for interdigitated back‐contact (IBC) crystalline silicon (c‐Si) solar cells. Through meticulous Quokka3 simulations, the influence of several geometric and wafer characteristics of the solar cell backside on current–voltage (I–V) performance has been scientifically explored for IBC c‐Si solar cells. The investigation encompasses parameters such as wafer thickness, bulk lifetime, resistivity, emitter and back surface field area fraction, and front‐ and rear‐surface passivation. Optimal values for these parameters have been proposed to enhance the efficiency of IBC solar cells. These recommendations contain an emitter percentage of 70%, a wafer thickness ranging from 200 μm, a wafer resistivity of 1 Ω cm, and a wafer bulk lifetime of at least 10 ms. Moreover, under conditions where the cell is not short‐circuited, the potential for achieving higher cell efficiency, up to 26.64%, has been shown.
Uniaxial material model with softening for simulating the cyclic behavior of steel tubes in concrete‐filled steel tube beam‐columns
Authors: Wang Shiye , Wang Wei , Lignos Dimitrios G.
Published: August 2024

This paper presents a new uniaxial constitutive material formulation with softening for simulating the inelastic behavior of steel rectangular tubes in concrete‐filled steel tube (CFST) members. The primary behavioral characteristics of the steel tube in CFST members are isolated and pronounced through a carefully designed experimental campaign with CFST specimens subjected to uniaxial strain‐based loading protocols. The model is expressed in an effective stress–strain domain, where the effective uniaxial strain is defined as the uniaxial displacement within a dissipative zone over a predefined length. In the pre‐peak state, the proposed model can effectively capture the combined kinematic/isotropic hardening and Bauschinger effect—characteristic of mild structural steels—within the framework of rate‐independent plasticity. In the post‐peak state, the proposed model traces strength deterioration due to outward local buckling, which is a characteristic nonlinear geometric instability in CFST members due to the presence of the filled concrete in the steel tube. The proposed constitutive formulation incorporates a softening branch that exponentially decays to trace the stabilization of the outward buckling wave within the buckling region in successive inelastic loading cycles. Cyclic deterioration of the effective stress is explicitly considered via an energy‐based rule. The proposed model is calibrated to a CFST dataset. Regression equations are proposed for predicting the input model parameters. These equations cover a wide range of geometric parameters and structural steel materials in CFST members. Comparisons with prior tests on actual CFST beam‐columns under planar symmetric cyclic loading suggest that conventional 2‐dimensional displacement‐based beam‐column elements can predict the full‐range of the hysteretic behavior of the CFST members with the proposed constitutive formulation including cases where the post‐peak response of CFST members exhibits negative stiffness.
Time history seismic response prediction of multiple homogeneous building structures using only one deep learning‐based Structure Temporal Fusion Network
Authors: Li Zuohua , Yang Qitao , Deng Quanxue , Gong Yunxuan , Tian Deyuan , Su Pengfei , Teng Jun
Published: August 2024

Structural response prediction under earthquakes is crucial for evaluating the structural performance and subsequent functional restoration. Deep learning provides the potential to rapidly obtain the responses by skipping the time‐consuming nonlinear finite element analysis. However, a single deep learning network may only predict the time history responses of one specific structure, resulting in redundancy and resource waste when building multiple networks for modeling different structures. Thus, this study proposes a Structure Temporal Fusion Network (STFN) that can predict responses of various homogeneous structures using a single network. The key concept is that the seismic waves and the structural characteristics, such as story numbers, are fused together to predict diverse time history responses. Two numeric experiments are conducted, including predicting responses of ideal single‐degree‐of‐freedom (SDOF) structures and regular multistory reinforced concrete frames. Furthermore, a series of ablation analyses are carried out to validate the network architecture. The results indicate that STFN can predict nonlinear time history responses of different structures with mean square errors in the magnitude of and for two experiments, respectively. The solutions also highlight the importance of fusing static characteristics for the modeling of various structures with only one network. The STFN presents a promising solution for time history response prediction across multiple structures in regions.
Movement characteristics of coal powders at bottom of coalbed methane well under jet flow
Authors: Zhang Fen‐na , Xue Li‐kun , Wang Bin , Jing Chuan‐kai , Li Jia , Hu Hao , Ma Xin‐ning
Published: August 2024

The removal and discharge of coal powders from coalbed methane wellbore is the key to maintaining continuous production. For this reason, based on the submerged jet theory, the force and migration starting conditions of coal powder particles deposited at the bottom of the coalbed methane well are analyzed by analyzing the cohesiveness of coal powders, and a model for the starting and migration of coal powders at the bottom of the well under submerged jet conditions is established; Considering the adhesion between coal dust, the adhesion coefficient is used to characterize the adhesion between particles, a mechanical model of coal dust particles deposited at the bottom of the well is established, and the corresponding calculation formula for the outlet flow rate of the coal dust cleaning nozzle is derived. The fluid mechanics parameters of the bottom of the well coal dust cleaning under different conditions are obtained, and the numerical simulation method is used to simulate the whole process of jet flushing of the bottom of the well coal dust deposited, and the effect of the bottom of the well jet flushing of coal dust deposits is analyzed, providing a theoretical basis for the bottom of the well coal dust flushing process.
Si3N4 as an Alternative of Silicon for the Anode Application in All‐Solid‐State Li‐Ion Batteries
Authors: Sharma Anil Kumar , Sharma Khushbu , Gupta Mukesh Kumar , Guo Fangqin , Ichikawa Takayuki , Jain Ankur , Agarwal Shivani
Published: August 2024

The intermittent nature of renewable energy generation can be tackled by integrating them with electrochemical energy storage, which can also close the gap between supply and demand effectively. It has recently been demonstrated that Si3N4‐based negative electrodes are a promising option for lithium‐ion batteries due to their large theoretical capacity and appropriate working potential with extremely low polarization. In the present work, Si3N4 was utilized as anode material in all‐solid‐state lithium‐ion battery with lithium borohydride as a solid electrolyte and Li foil placed as a counter electrode. The electrochemical properties were investigated using galvanostatic charge/discharge profiling whereas the mechanism of lithiation delithiation was investigated in detail using x‐ray diffraction (XRD). The highest capacity of the composite materials was obtained as 1700 mAhg−1 at 0.05 C current rate in the first cycle, which is reduced to 370 in 5 cycles. However, a stability in the capacity was observed in subsequent cycles and a retention of almost 88% could be achieved in 150 cycles. The interfacial resistance before and after the electrochemical cycling was observed as 326 Ω and 13 kΩ, respectively which is also supported by the microstructural investigations where the cracks are observed because of thermochemical reactions.
Corporate financial distress prediction in a transition economy
Authors: Nguyen Minh , Nguyen Bang , Liêu Minh‐Lý
Published: August 2024

Forecasting financial distress of corporations is a difficult task in economies undergoing transition, as data are scarce and are highly imbalanced. This research tackles these difficulties by gathering reliable financial distress data in the context of a transition economy and employing the synthetic minority oversampling technique (SMOTE). The study employs seven different models, including linear discriminant analysis (LDA), logistic regression (LR), support vector machines (SVMs), neural networks (NNs), decision trees (DTs), random forests (RFs), and the Merton model, to predict financial distress among publicly traded companies in Vietnam between 2011 and 2021. The first six models use accounting‐based variables, while the Merton model utilizes market‐based variables. The findings indicate that while all models perform fairly well in predicting results for nondelisted firms, they perform somewhat poorly in predicting results for delisted firms in terms of various measures including balanced accuracy, Matthews correlation coefficient (MCC), precision, recall, and
score. The study shows that the models that incorporate both Altman's and Ohlson's variables consistently outperform those that only use Altman's or Ohlson's variables in terms of balanced accuracy. Additionally, the study finds that NNs are generally the most effective models in terms of both balanced accuracy and MCC. The most important variable in Altman's variables as well as the combination of Altman's and Ohlson's variables is “reat” (retained earnings on total assets), whereas “ltat” (total liabilities on total assets) and “wcapat” (working capital on total assets) are the most important variables in Ohlson's variables. The study also reveals that in most cases, the models perform better in predicting results for big firms than for small firms and typically better than in good years than for bad years.
Extreme Risk Spillovers From US Soybean Futures Market to China's Soybean‐Linked Futures Markets
Authors: Qin SiSi , Lau Wee‐Yeap
Published: August 2024

This study investigates the cross‐border risk spillovers between the US soybean futures market and Chinese soybean‐related futures markets. We first confirm the existence of strong tail dependence between US soybean futures and four Chinese soybean‐related futures by conducting a novel quantile‐Granger causality test. Second, tests under MVMQ‐CAViaR further provide evidence of risk spillovers from CBOT soybean futures to the DCE No.1 soybean, No.2 soybean, soybean meal, and soybean oil futures in value‐at‐risk at different quantiles. Lastly, results from the quantile impulse‐response function reveal the time‐varying and asymmetric property of risk spillover effects. In addition, we compare the results from two subsample periods and identify different risk spillover effects across markets at different quantiles that may contribute to the investors' decision‐making under extreme market conditions.
Asymptotic Dependence and Its Impact on Hedging Effectiveness: An Examination of Stock, Currency, and Commodity Futures
Authors: Sharma Udayan , Karmakar Madhusudan
Published: August 2024

This study measures the asymptotic dependence between spot and futures losses and investigates its impact on hedging effectiveness using data from stock, currency, and commodity markets. The findings reveal that stock futures contracts show strong asymptotic dependence, while currency futures have weak asymptotic dependence and most commodity futures lack asymptotic dependence with the underlying spots. Further, stock futures have the highest hedging effectiveness, while commodity and currency futures show low hedging effectiveness for downside risk. Results also suggest that asymptotic dependence is critical for minimum‐variance hedging. Asymptotic dependence increases with the hedging horizon, leading to a better hedging performance of the futures. It also appears that the hedging strategies sensitive to asymptotic dependence perform better than the competing models. The results for the entire period and the subsample periods offer similar conclusions.
A cellular reporter system to evaluate endogenous fetal hemoglobin induction and screen for therapeutic compounds
Authors: Verheul Thijs C. J. , Gillemans Nynke , Putzker Kerstin , Majied Rezin , Li Tingyue , Vasiliou Memnia , Eussen Bert , de Klein Annelies , van IJcken Wilfred F. J. , van den Akker Emile , von Lindern Marieke , Lewis Joe , Uhrig Ulrike , Nakamura Yukio , van Dijk Thamar , Philipsen Sjaak
Published: August 2024

Reactivation of fetal hemoglobin expression alleviates the symptoms associated with β‐globinopathies, severe hereditary diseases with significant global health implications due to their high morbidity and mortality rates. The symptoms emerge following the postnatal transition from fetal‐to‐adult hemoglobin expression. Extensive research has focused on inducing the expression of the fetal γ‐globin subunit to reverse this switch and ameliorate these symptoms. Despite decades of research, only one compound, hydroxyurea, found its way to the clinic as an inducer of fetal hemoglobin. Unfortunately, its efficacy varies among patients, highlighting the need for more effective treatments. Erythroid cell lines have been instrumental in the pursuit of both pharmacological and genetic ways to reverse the postnatal hemoglobin switch. Here, we describe the first endogenously tagged fetal hemoglobin reporter cell line based on the adult erythroid progenitor cell line HUDEP2. Utilizing CRISPR‐Cas9‐mediated knock‐in, a bioluminescent tag was integrated at the HBG1 gene. Subsequent extensive characterization confirmed that the resulting reporter cell line closely mirrors the HUDEP2 characteristics and that the cells report fetal hemoglobin induction with high sensitivity and specificity. This novel reporter cell line is therefore highly suitable for evaluating genetic and pharmacologic strategies to induce fetal hemoglobin. Furthermore, it provides an assay compatible with high‐throughput drug screening, exemplified by the identification of a cluster of known fetal hemoglobin inducers in a pilot study. This new tool is made available to the research community, with the aspiration that it will accelerate the search for safer and more effective strategies to reverse the hemoglobin switch.