bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical Vapor Deposition Toward Efficient Bimetallic Atomically Dispersed Oxygen Reduction Catalysts
Authors: Jia Xudong , Yang Bolong , Cheng Qian , Li Xueli , Xiang Zhonghua 
Published: August 2024

AbstractNon‐precious metal‐based nitrogen‐doped carbon (M‐Nx/C) shows great potential as a substitute for precious metal Pt‐based catalysts. However, the conventional pyrolytic methods for forming M‐Nx/C active sites are prone to issues such as the lack of synergistic interactions among bimetallic atoms and the potential encasement of active sites, leading to compromised catalytic efficiency and hindered mass transfer. In this work, a highly active FeCo‐N‐C@U‐AC electrocatalyst is developed with a high density of active sites, adequate exposure of catalytic sites, and robust mass transfer capability using the chemical vapor‐phase deposition (CVD) technique. The resulting catalyst demonstrates impressive oxygen reduction reaction (ORR) catalytic performance and stability, with half‐wave potentials of 0.820 V (0.1 M HClO4) and 0.911 V (0.1 M KOH), respectively. It also exhibits significantly enhanced stability, retaining 93.25% and 98.38% of current after continuous 50 000 s of durability testing, surpassing the retention rates of Pt/C (80.31% in HClO4 and 84.96% in KOH electrolytes). Notably, when employed as a cathode catalyst in proton exchange membrane fuel cells (PEMFCs) and zinc‐air flow batteries (ZAFBs), the FeCo‐N‐C@U‐AC catalyst delivers peak power densities of 859 and 162 mW·cm−2, respectively, showcasing competitive performance comparable to benchmark Pt/C.
Assessing compressive mechanical behavior of woven fabric green textile composite using finite element method
Authors: Kumar M. , Tevatia A. , Dixit A. 
Published: August 2024

AbstractThe research aims to forecast the mechanical performance of a hybrid woven fabric natural composite subjected to compression, utilizing the three‐dimensional finite element method. A detailed finite element model of a plain woven fabric unit cell is created and analyzed for different materials like flax, basalt, and jute, and combinations of these materials (inter‐yarn hybrid basalt‐flax, jute‐flax and basalt‐jute fabrics). It is observed that fabric‘s response to compression is mainly influenced by the transverse longitudinal shear behaviour and the stiffness of the yarn cross‐section. Compression of single‐layer woven fabric involves yarn bending and compaction, resulting in varying fiber volume fractions in different areas due to compaction. The basalt‐jute hybrid plain woven fabric outperformed other plant‐based fiber fabrics with a polypropylene matrix in terms of mechanical performance under compression. Increase in yarn spacing and fabric thickness resulted in higher strain energy and displacement, attributed to changes in fiber volume fraction and crimp angle. Whereas, increasing yarn width led to a stiffer fabric due to increased contact area at the crossover region and higher bending rigidity, resulting in decreased strain energy and displacement. Importantly, this developed model can effectively simulate textile fabrics with diverse weaving patterns, material properties, and loading conditions.
Skilful probabilistic medium‐range precipitation and temperature forecasts over Vietnam for the development of a future dengue early warning system
Authors: Main Lucy , Sparrow Sarah , Weisheimer Antje , Wright Matthew 
Published: August 2024

AbstractDengue fever is a source of substantial health burden in Vietnam. Given the well‐established influence of temperature and precipitation on vector biology and disease transmission, predictions of meteorological variables, such as those issued by ECMWF as a world‐leading provider of global ensemble forecasts, are likely to be valuable model inputs to a future dengue early warning system. In the absence of established verification at municipal and regional scales, this study assesses the skill of rainy season (May–October) ensemble precipitation and 2‐m temperature retrospective forecasts over North and South Vietnam initialized for dates during the period 2001–2020, evaluated against the ERA5 reanalysis for the same period. Forecasts are found to be significantly skilful compared with both climatology and persistence for lead times up to 10 days, including for cumulative precipitation values considered against independent rain gauge data. Rank histograms demonstrate that ensembles generally avoid excessive bias and consistently positive CRPSS values indicate substantial skill for temperature and cumulative precipitation forecasts for all spatial scales considered, despite differences in rainy season characteristics between North and South Vietnam. This forecast reliability demonstrates that meteorological input data based on ECMWF ensemble forecasts would add appreciably more value to the development of a future dengue early warning system compared to reference forecasts like climatology or persistence. These results raise hope for further exploration of predictive skill for relevant meteorological variables, particularly focused on their downscaling to produce district‐level epidemiological forecasts for urban areas where dengue is most prevalent.
Maculopathy and adult‐onset ataxia in patients with biallelic MFSD8 variants
Authors: Dobloug Sigurd , Kjellström Ulrika , Anderson Glenn , Gardner Emily , Mole Sara E. , Sheth Jayesh , Puschmann Andreas 
Published: August 2024

AbstractBackgroundBiallelic variants in the major facilitator superfamily domain containing 8 gene (MFSD8) are associated with distinct clinical presentations that range from typical late‐infantile neuronal ceroid lipofuscinosis type 7 (CLN7 disease) to isolated adult‐onset retinal dystrophy. Classic late‐infantile CLN7 disease is a severe, rare neurological disorder with an age of onset typically between 2 and 6 years, presenting with seizures and/or cognitive regression. Its clinical course is progressive, leading to premature death, and often includes visual loss due to severe retinal dystrophy. In rare cases, pathogenic variants in MFSD8 can be associated with isolated non‐syndromic macular dystrophy with variable age at onset, in which the disease process predominantly or exclusively affects the cones of the macula and where there are no neurological or neuropsychiatric manifestations.MethodsHere we present longitudinal studies on four adult‐onset patients who were biallelic for four MFSD8 variants.ResultsTwo unrelated patients who presented with adult‐onset ataxia and had macular dystrophy on examination were homozygous for a novel variant in MFSD8 NM_152778.4: c.935T>C p.(Ile312Thr). Two other patients presented in adulthood with visual symptoms, and one of these developed mild to moderate cerebellar ataxia years after the onset of visual symptoms.ConclusionsOur observations expand the knowledge on biallelic pathogenic MFSD8 variants and confirm that these are associated with a spectrum of more heterogeneous clinical phenotypes. In MFSD8‐related disease, adult‐onset recessive ataxia can be the presenting manifestation or may occur in combination with retinal dystrophy.
Sulfotransferase‐mediated phase II drug metabolism prediction of substrates and sites using accessibility and reactivity‐based algorithms
Authors: Vyas Shivam Kumar , Das Avik , Suryanarayana Murty Upadhyayula , Dixit Vaibhav A. 
Published: August 2024

AbstractSulphotransferases (SULTs) are a major phase II metabolic enzyme class contributing ~20 % to the Phase II metabolism of FDA‐approved drugs. Ignoring the potential for SULT‐mediated metabolism leaves a strong potential for drug‐drug interactions, often causing late‐stage drug discovery failures or black‐boxed warnings on FDA labels. The existing models use only accessibility descriptors and machine learning (ML) methods for class and site of sulfonation (SOS) predictions for SULT. In this study, a variety of accessibility, reactivity, and hybrid models and algorithms have been developed to make accurate substrate and SOS predictions. Unlike the literature models, reactivity parameters for the aliphatic or aromatic hydroxyl groups (R/Ar−O−H), the Bond Dissociation Energy (BDE) gave accurate models with a True Positive Rate (TPR)=0.84 for SOS predictions. We offer mechanistic insights to explain these novel findings that are not recognized in the literature. The accessibility parameters like the ratio of Chemgauss4 Score (CGS) and Molecular Weight (MW) CGS/MW and distance from cofactor (Dis) were essential for class predictions and showed TPR=0.72. Substrates consistently had lower BDE, Dis, and CGS/MW than non‐substrates. Hybrid models also performed acceptablely for SOS predictions. Using the best models, Algorithms gave an acceptable performance in class prediction: TPR=0.62, False Positive Rate (FPR)=0.24, Balanced accuracy (BA)=0.69, and SOS prediction: TPR=0.98, FPR=0.60, and BA=0.69. A rule‐based method was added to improve the predictive performance, which improved the algorithm TPR, FPR, and BA. Validation using an external dataset of drug‐like compounds gave class prediction: TPR=0.67, FPR=0.00, and SOS prediction: TPR=0.80 and FPR=0.44 for the best Algorithm. Comparisons with standard ML models also show that our algorithm shows higher predictive performance for classification on external datasets. Overall, these models and algorithms (SOS predictor) give accurate substrate class and site (SOS) predictions for SULT‐mediated Phase II metabolism and will be valuable to the drug discovery community in academia and industry. The SOS predictor is freely available for academic/non‐profit research via the GitHub link.
The effect of absorbed moisture and resin pressure on porosity in autoclave cured epoxy resin
Authors: Dei Sommi Andrea , Lionetto Francesca , Buccoliero Giuseppe , Maffezzoli Alfonso 
Published: August 2024

AbstractOne of the main issues in epoxy‐based composite manufacturing is the formation of porosity derived from moisture absorption during storage and layup due to the high hydrophilicity of epoxy matrices. During the curing process, the presence of moisture and other volatile compounds can initiate the nucleation and growth of voids. In this study, the effect of both the initial water content absorbed in the uncured resin and the pressure on the porosity development in an epoxy resin was investigated. In particular, Kardos' and Ledru's models, aimed at predicting void formation in polymers, were applied to study the effect of different hydrostatic pressures in an epoxy resin during curing up to the gel point, after conditioning it at two different relative humidity levels, 50% and 95%. Subsequently, the porosity of the cured resin samples was quantified through density measurements. Comparative analysis of the microscopy images of cured samples and the predictions of both models revealed an overestimation of the final void sizes by both models, with the Kardos' model exhibiting a higher deviation. Additionally, a finite element model was employed to investigate the conditions leading to void formation, aiming to understand the factors influencing the porosity development and properly set the process parameters during composite manufacturing.Highlights
Evaluation of the conditions leading to void growth in epoxy resin during curing
Moisture sorption in uncured epoxy resin
Effect of curing pressure on pore development
Finite element analysis for void growth during resin curing
Tuning the Properties of Iron Oxide Nanoparticles in Thermal Decomposition Synthesis: A Comparative Study of the Influence of Temperature, Ligand Length and Ligand Concentration
Authors: Görke Marion , Okeil Sherif , Menzel Dirk , Semenenko Bogdan , Garnweitner Georg 
Published: August 2024

AbstractWhilst the synthesis of magnetic nanoparticles via the non‐aqueous thermal decomposition method has proven to lead to the most defined products, the tailoring of their properties is still largely achieved empirically, in particular for metal oxide nanoparticles. In this paper, the influence of ligands with varying length and concentration on the properties of the resulting magnetic nanoparticles is studied, and it is shown that the reaction temperature rather than the ligand length or concentration crucially influences the properties in various ways. The obtained particles are characterized with regard to their size, morphology, crystallinity, and magnetic characteristics, using techniques like transmission electron microscopy (TEM), X‐ray diffraction (XRD), and superconducting quantum interference device (SQUID) magnetometry measurements. It is thereby shown that the optimum choice of ligand and synthesis conditions not only serves to ensure monodispersity of the resulting particles but also to realize high colloidal stability and redispersibility.
Unveiling a Hidden Pocket in HIV‐1 Protease: New Insights Into Retroviral Protease Cantilever‐Tip Region Characteristics
Authors: Sherry Dean , Sayed Yasien 
Published: August 2024

ABSTRACTThe HIV‐1 protease is critical for the process of viral maturation and as such, it is one of the most well characterized proteins in the Protein Data Bank. There is some evidence to suggest that the HIV‐1 protease is capable of accommodating small molecule fragments at several locations on its surface outside of the active site. However, some pockets on the surface of proteins remain unformed in the apo structure and are termed “cryptic sites.” To date, no cryptic sites have been identified in the structure of HIV‐1 protease. Here, we characterize a novel cryptic cantilever pocket on the surface of the HIV‐1 protease through mixed‐solvent molecular dynamics simulations using several probes. Interestingly, we noted that several homologous retroviral proteases exhibit evolutionarily conserved dynamics in the cantilever region and possess a conserved pocket in the cantilever region. Immobilization of the cantilever region of the HIV‐1 protease via disulfide cross‐linking resulted in curling‐in of the flap tips and the propensity for the protease to adopt a semi‐open flap conformation. Structure‐based analysis and fragment‐based screening of the cryptic cantilever pocket suggested that the pocket may be capable of accommodating ligand structures. Furthermore, molecular dynamics simulations of a top scoring fragment bound to the cryptic pocket illustrated altered flap dynamics of the fragment‐bound enzyme. Together, these results suggest that the mobility of the cantilever region plays a key role in the global dynamics of retroviral proteases. Therefore, the cryptic cantilever pocket of the HIV‐1 protease may represent an interesting target for future in vitro studies.
Near‐surface wind profiles from numerical model predictions. Part II: Verifications against Australia‐wide surface wind observations
Authors: Ma Yimin , Roff Greg L. , Rennie Susan J. , Steinle Peter J. , Ye Hua , Woods Milton J. 
Published: August 2024

AbstractThe new scheme for deriving the near‐surface wind profiles discussed in Ma (in review) is applied to an Australian Bureau of Meteorology operational convective scale model over various domains. Both the new and conventional schemes' diagnostic 10‐m winds are then verified against Australia‐wide automatic weather station observations. Analyses of bulk statistics reveal that the new scheme's 10‐m wind forecasts have generally better accuracy than the current conventional scheme with a consistent reduction of biases over all domains. A widely recognised diurnal bias pattern of surface wind speed over the land is substantially reduced, and the inclusion of Ekman spiral effect on the 10‐m wind marginally improves statistics of the wind direction during the nighttime. The new scheme introduces no systemic bias, given the histogram of a bulk mean bias is analogiased to a Gaussian distribution, and moves the distribution of diagnostic wind speed closer to that observed.
Influences on North‐Atlantic summer climate from the El Niño‐Southern Oscillation
Authors: Knight Jeff R. , Scaife Adam A. 
Published: August 2024

AbstractSeasonal‐range predictability of summer climate in northwestern Europe is generally considered to be low. This is an increasing issue given the worsening impact of summer heatwaves, droughts and intense convective rainfall in a rapidly changing climate. In wintertime, predictive skill in the region is derived from a variety of sources, not least teleconnections with the El Niño‐Southern Oscillation (ENSO). Summer ENSO teleconnections, however, are often considered to be negligible. In this paper, we revisit the topic of summer teleconnections between ENSO and the North Atlantic‐European region. We build on previous work identifying upper tropospheric responses to tropical forcing, since dynamical teleconnections are most apparent at this level. Our results confirm that significantly increased geopotential heights are found stretching over the North‐Atlantic region and into western Europe when La Niña conditions are prevalent during summer. This pattern is part of the previously identified ‘circumglobal’ pattern of wider northern‐hemisphere height changes. We then look for these responses in a range of climate models used in operational seasonal prediction. While parts of the circumglobal pattern are weakly present, none of them produce the response seen over the North Atlantic, even when the effect of sampling on the observed teleconnection is accounted for. We additionally estimate the contribution of the previous (wintertime) phase of ENSO on the following summer. We find a significant delayed response, particularly in heights, to the earlier phase. The combination of the delayed and current responses gives height anomalies that are larger, on average, when ENSO changes phase from winter to summer. Finally, we show that a modest level of regional prediction skill from ENSO does exist. There is a contribution to skill in heights from the previous ENSO phase, but the equivalent contribution to the skill of zonal winds is smaller.
An omnidirectional screw‐driven forestry robot
Authors: Yao Shun , Cheng Xi , Liu Zhuoni , Kan Jiangming 
Published: August 2024

AbstractScrew‐driven robot possesses outstanding omnidirectional mobility. Due to the friction between wheels and the ground, the screw‐driven robot can traverse rough terrain flexibly. This paper proposes a screw‐driven robot, which is equipped with four screws wheels. The directions of thread between adjacent screws are opposite to each other. By controlling the rotating speed and direction of the wheels, the omnidirectional traction could be generated, so the robot possesses the omnidirectional mobility in the field. The robot can work in two locomotion modes, the screw‐driven mode and the wheel‐driven mode. In addition, the robot can be used for the forestry information‐collecting tasks, which improve the efficiency of the forestry task. Two prototypes are fabricated. A series of experiments and field tests are conducted, and the results verify that the robot can traverse rough terrain with the omnidirectional mobility.
Sunscreens: A Narrative Review
Authors: Salih Hamisha , Psomadakis Cristina , George Susannah M. C. 
Published: August 2024

Abstract
Sunscreens are topical formulations incorporating filters that protect our skin against ultraviolet radiation (UVR) emitted by the sun. Sunscreen use has been increasingly encouraged to protect against sunburn, skin cancer and photoaging that can occur because of prolonged and cumulative sun exposure. However, sunscreens and their constituent UVR filters have been purported to be problematic themselves. In this narrative review, we will describe the history of sunscreens, types of UVR filters and how sunscreens are classified and rated. We will also explore some of the controversies regarding sunscreens, including concerns about their safety and environmental impact. Awareness of these potential consequences is paramount to the process of informed decision-making.
Low‐valent Tungsten Catalyzed Carbonylative Sonogashira Coupling Reactions of Aryl Iodides with Alkynes
Authors: Li Chunsheng , Chen Yaoyang , Huang Xin , Chen Junhua , Ye Feihua , Chen Lianfen 
Published: August 2024

AbstractA low‐valent tungsten catalyzed carbonylative Sonogashira coupling reactions has been established. The present protocol utilizes inexpensive and readily available W(CO)6 as precatalyst and proceeds in the presence of atmospheric CO, providing a practical method to a series of functionalized alkynones and indoxyls compounds under mild reaction conditions. Moreover, the simple reaction system, good functional group tolerance and broad substrate scope enable the application of this transformation in the synthesis of functionalized carbonyl‐containing molecules.
Hetero and Homo Metal Exchange of Au25(SR)18− and Ag25(SR)18− Clusters with Metal–Thiolate Complexes: Ab Initio Molecular Dynamics Simulation Studies
Authors: Liu Hengzhi , Huang Baoyu , Shao Youyuan , Pei Yong 
Published: August 2024

AbstractThe hetero and homo metal exchange of Au25(SR)18− and Ag25(SR)18− nanoclusters with metal–thiolate (M–SR) complexes (AuI(SR), AgI(SR), CuI(SR), and CuII(SR)2) are studied using ab initio molecular dynamics (AIMD) simulations. The AIMD simulation results unveil that the M–SR complexes directly displace Au(SR) or Ag(SR) units on the gold or silver core surface through an “anchoring effect”. The whole process of metal‐exchange reactions can be divided into three steps, including the adsorption of M–SR complexes on clusters, the formation of new staple motif, and the displacement of Au(SR) or Ag(SR) units by M–SR complexes. The key role of sulfur atoms in metal exchange reactions in M–SR complexes is revealed, which facilitates formation of new staple motifs and doping of M–SR complexes into gold and silver cores. This work provides a theoretical basis for further exploring the metal exchange reaction between noble metal nanoclusters and metal–thiolate complexes, as well as the isotope exchange reactions.
Metal–Organic Framework with Dual Excitation Pathways as Efficient Bifunctional Catalyst for Photo‐assisted Li–O2 Batteries
Authors: Tao Yinglei , Fan Xiaoli , Yu Xingyu , Gong Ke , Xia Yujiao , Gong Hao , Chen Haixia , Huang Xianli , Zhang Aidi , Wang Tao , He Jianping 
Published: August 2024

AbstractLi–O2 batteries (LOBs) have sparked significant interest due to their fascinating high theoretical energy density. However, the large overpotential for the formation and oxidation of Li2O2 during charge and discharge process seriously hinders the further development and application of LOBs. In this work, metal–organic frameworks (MOFs) with different metal clusters (Fe, Ti, Zr) are successfully synthesized, and they are employed as the photoelectrodes for the photo‐assisted LOBs. The special dual excitation pathways of Fe‐MOF under illumination and the superior separation efficiency of photocarriers, which significantly enhance the activation of O2/Li2O2, improving the catalytic activity of oxygen reduction reaction and oxygen evolution reaction. Moreover, compared to traditional inorganic semiconductor crystals, Fe‐MOF exhibits large specific surface area and excellent O2 adsorption ability. Therefore, the LOB with Fe‐MOF as the cathode exhibits large specific capacity, ultralow charge/discharge overpotential of 0.22 V at 0.05 mA cm−2 and excellent stability of 195 cycles under illumination. This study provides an environmentally friendly and highly efficient photocatalyst for LOBs, and a new strategy for designing photoelectrodes.