bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and characterization of UV‐curable polyurethane acrylates derived from trimethylolpropane and hydroxyethyl methacrylate: Effect of 2‐hydroxyethyl methacrylate (HEMA) content on thermal stability, gloss properties, and microstructure
Authors: Eren Bilge , Karaçoban Esra Demir , Erdoğan Beyhan 
Published: November 2024

AbstractThis study presents the synthesis of a series of ultraviolet (UV)‐curable polyurethane acrylates (PUAs) derived from trimethylolpropane (TMP) and 2‐hydroxyethyl methacrylate (HEMA) through a one‐step polymerization method. Fourier transform infrared (FTIR) reveals distinct vibration bands corresponding to different functional groups within the polyurethane structure and was used to explore microphase separation in these PUAs. Thermogravimetric analysis demonstrates two degradation steps in UV‐cured PUA films, revealing the influence of HEMA content on thermal stability. Gloss properties exhibit a complex relationship with HEMA content, with initial improvement followed by a decline. Hydrophilic/hydrophobic properties, measured by contact angle values, indicate increased cross‐linking and less polar surfaces with higher HEMA content. UV‐cured PUA films achieve effective chemical cross‐linking and a dense microstructure, contributing to enhanced film properties.Highlights
HEMA's diluent effect increases the exposure of hydrophobic groups on the surface.
FTIR with deconvolution techniques were used to analyze H‐bonding and microphase.
Excessive HEMA led to phase separation and surface defects, reducing gloss.
Formation of H‐bonds between N–H and C=O increased effective cross‐link density.
Efficacy of L‐arabinose in managing cucumber Fusarium wilt and the underlying mechanism of action
Authors: Yu Min , Yuliana Rohyanti , Tumewu Stephany Angelia , Bao WanXue , Suga Haruhisa , Shimizu Masafumi 
Published: November 2024

AbstractBACKGROUNDCucumber Fusarium wilt (CFW), triggered by Fusarium oxysporum f. sp. cucumerinum, leads to substantial yield reductions in global cucumber (Cucumis sativus L.) production. Common management strategies for CFW include soil fumigation, grafting, and crop rotation. However, these methods have limitations regarding safety and efficacy stability, necessitating the development of new, cost‐effective, and eco‐friendly control strategies. Our prior research demonstrated that L‐arabinose, an inexpensive and safe sugar commonly used in food and beverages, effectively suppressed bacterial wilt in tomatoes. This study explores the potential of L‐arabinose in managing CFW and investigates its mechanism of action.RESULTSSoil applications of L‐arabinose, ranging from 0.00001 to 0.01%, effectively suppressed CFW. The most significant suppressive effect was observed at 0.01%, reducing the disease severity index by 67.5% compared to the control treatment. Microscopic examination of transverse root sections showed that pathogen hyphae colonized the epidermis but seldom penetrated the cortical layer of roots in L‐arabinose‐treated seedlings. In contrast, the entire root tissue of control seedlings was colonized by the pathogen. Quantitative real‐time PCR revealed a significant increase in the expression of defense‐related genes dependent on salicylic acid, jasmonic acid, and ethylene in L‐arabinose‐treated plants compared to control plants, 6 and 10 days post pathogen inoculation.CONCLUSIONThis study demonstrated that soil application of L‐arabinose can effectively suppress CFW by priming root tissues for multiple defense signaling pathways. Therefore, L‐arabinose holds potential as a new fungicide for managing CFW. © 2024 The Author(s). Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Impact of shifting patterns of the South Asian High on interannual variability of Indian summer monsoon rainfall in homogeneous regions
Authors: Gollapalli Sripathi , Osuri Krishna Kishore , Dandi Appala Ramu , Rao A. S. 
Published: November 2024

AbstractThe movement and intensity indices of the South Asian High (SAH), an upper‐level anticyclonic‐circulation over the Tibetan Plateau, play a crucial role in Indian summer monsoon rainfall (ISMR) during June–September. The present study aims to document (i) the association between SAH and ISMR in the periods of June–July–August (JJA) and July–August–September (JAS), and (ii) the ISMR changes at different spatial and temporal scales. The Bayesian change‐point detection method identifies 1981 as change point and the dataset has been split into two groups (past climate:1940–1980 and current climate:1981–2020) to analyze temporal variations in ISMR. Results indicate that the northwest–southeast index (INW–SE), north–south index (INS) and intensity index (IINT) of the SAH are strongly correlated (˜0.67, ˜0.60, and ˜0.51, respectively) with ISMR whereas the east–west index (IEW) is negatively correlated (˜−0.52) during the JAS season. This relation was stronger in the past climate than the current climate, except for the IINT index during the JAS season. The INW–SE and INS indices are closely associated with all‐India, northwest India (NWI), and central India (CI) rainfall, whereas IINT is associated with south peninsular India (SPI) during the JAS season. The increased rainfall over NWI and SPI in the current climate is strongly associated with positive INS and IINT indices, respectively, during the JAS season. The northeast India (NEI) rainfall did not show any association with SAH indices; however, the IEW is strongly associated with increased NEI rainfall during El Niño years. A significant positive (negative) relation between meridional (zonal) wind shear and SAH indices except the IEW index is observed. Further, the positive (negative) SAH indices favor more (moderate) ISMR due to strong positive (negative) moisture anomalies. The study demonstrates the movement and intensity of the SAH in the dynamical shifts of seasonal rainfall patterns across the Indian homogeneous regions.
Molecular Interactions and Structural Transformations in Water Complexes with Azoles in Solid Films: IR and DFT Study
Authors: Kapustin Rostislav , Grinvald Iosif , Agrba Alina , Agrba Mikhail , Vorotyntsev Andrey , Vorotyntsev Vladimir , Vorotyntsev Ilya , Petukhov Anton , Baberkina Elena , Aleksandrova Daria 
Published: November 2024

AbstractAzoles are widely used as bioactive substances, herbicides, catalysts, corrosion inhibitors, polymeric compositors, organometallic ligands, and optical elements’ components. The interaction with water plays a crucial role in many applications of azoles. The objective of this study is to observe the molecular interaction and structural transformations of 1,2‐ and 1,3‐diazoles’, 1,2,3‐ and 1,2,4‐triazoles’ complexes with water molecules. We have selected the most valuable for application and theoretical interest azoles with different molecular structures, which have allowed us to consider the basic features of their aqueous complexes. We used the IR study method allowing to fix water intermediates in the solid phase. We have also employed the hybrid B3LYP functional DFT method with GD3BJ dispersion correction. At the cluster formation, the hydrogen atom transfer arises, providing a labile spatial arrangement of the water system. The formation of azoles’ complexes with a hydronium ion having relatively low binding energy allows the reshaping of the complexes’ structure at the hydrogen atom cluster‐to‐cluster transition. The complex formation is accompanied by the hydrogen atom transfer with the participation of both water and azole hydrogen atoms. This transfer provides the mobile spatial arrangement of clusters and hydrogen atom transition from donor to acceptor centers.
Di‐o‐Quinones Bearing an Additional Coordination Function in m‐Dioxyarylene Linker as Potential Building Blocks for Coordination‐Driven Self‐Assembly
Authors: Cherkasova A. V. , Martyanov K. A. , Cherkasov A. V. , Antipova N. , Kuropatov V. A. , Cherkasov V. K. 
Published: November 2024

AbstractBis‐dioxolene ligands 1–5, linked by m‐dioxyarylene spacers were synthesized. Such ligands are considered as potential building blocks for coordination‐driven design of cage‐like units by self‐assembly mechanism. The peculiarity of new species is in presence of additional functional group in the linker such as pyridinyl (1), ester (2–3), and carboxyl (4–5) that add the possibilities for ordering modes during the design of coordination polymers. Di‐o‐quinones 1–2 were synthesized by reaction of 4‐chloro‐3,6‐di‐tert‐butyl‐o‐quinone (4‐Cl‐3,6‐Q) with pyridine‐3,5‐diol and methyl 3,5‐dixydroxybenzoate, respectively, in presence of base. The preparation of di‐o‐quinone 5 turned to be a multistage process where di‐catechols 3–4 were isolated as intermediates.
Computational Integration of TRPV4 Antagonists: 3D QSAR, Molecular Docking, Molecular Dynamics Simulations, ADME/Tox, and Retrosynthesis studies
Authors: Abdelilah Toughzaoui , Oussama Chedadi , Abdellah El Aissouq , Youssef El Ouardi , Mohammed Bouachrine , kamal Moradi , Abdelkrim Ouammou 
Published: November 2024

AbstractTRPV4 antagonists that could be potential drugs for treatment and management of neuropathic pain. This study was conducted to systematically design several amino derivatives of 2,4′‐dimethyl‐[4,5′‐bithiazol]‐2‐yl as antagonists. In silico computational methods, such as 3D quantitative structure‐activity relationship modeling (3D‐QSAR), molecular docking, and pharmacokinetic property assessment (ADMET), were used to discover new compounds with strong antagonistic activity. The best‐performing 3D‐QSAR model was developed using a partial least squares approach and comparative molecular similarity analysis (CoMSIA). The developed model demonstrated an excellent ability to correlate and predict properties (R2 = 0.932, Q2 = 0.620, and SEE = 0.109). It was observed that variations in biological activity were significantly influenced by interactions with steric, electrostatic, and hydrophobic fields. Molecular docking was used to validate the 3D‐QSAR methods and to explain the binding site and interactions between the most active ligands and the receptor. Based on these results, a new series of compounds was predicted. The best‐anchored molecules underwent MD simulation to confirm their dynamic behavior and stability, and they also underwent retrosynthetic analysis to assist in their synthesis.
Stereochemical Shape Morphing in Diels‐Alder Polymer Networks
Authors: Moon Junho , Sang Zhen , Rajagopalan Kartik Kumar , Gardea Frank , Sukhishvili Svetlana 
Published: November 2024

AbstractThe intrinsic reversibility of dynamic covalent bonding, such as the furan‐maleimide Diels‐Alder (DA) cycloaddition reactions, enables reprocessable, self‐healing polymer materials that can be reconfigured via the mechanism of solid‐state plasticity. In this work, the temperature‐dependent exchange rates of stereochemically distinct endo and exo DA bonds are leveraged to achieve tunable, temperature‐ and stress‐activated shape morphing in Diels‐Alder polymer (DAP) networks. Through thermal annealing, ≈35% of endo DA isomers are converted in neat DAP networks to the thermodynamically favored exo form, achieving ≈97% exo after complete annealing at 60 °C. This conversion results in a ≈1.7 fold increase in elastic modulus, from 1.7 to 3.0 MPa, and significantly alters the stress relaxation and shape recovery behavior. Spatially resolved annealing, is further showcased enabling the precise control of spatial distributions of endo and exo DA bonds across planar geometries. The locally distinct concentrations of endo/exo isomers, achieved by temperature‐induced conversion of endo DA isomers to the thermodynamically stable exo DA isomers, gave rise to the spatial distributions of stress relaxation rates and elastic strain recovery mismatch to enable controlled stereochemical shape morphing. This approach provides a simplified, thermally driven method for shape morphing, with potential applications in soft robotics and flexible electronics.
2D Nitrogen‐Doped Graphene Materials for Noble Gas Separation
Authors: Šedajová Veronika , Kim Min‐Bum , Langer Rostislav , Kumar Gobbilla Sai , Liu Lili , Baďura Zdeněk , Haag James V. , Zoppellaro Giorgio , Zbořil Radek , Thallapally Praveen K , Jayaramulu Kolleboyina , Otyepka Michal 
Published: November 2024

AbstractNoble gases, notably xenon, play a pivotal role in diverse high‐tech applications. However, manufacturing xenon is an inherently challenging task, due to its unique properties and trace abundance in the Earth's atmosphere. Consequently, there is a pressing need for the development of efficient methods for the separation of noble gases. Using mild fluorographene chemistry, nitrogen‐doped graphene (GNs) materials are synthesized with abundant aromatic regions and extensive nitrogen doping within the vacancies and holes of the aromatic lattice. Due to the organized interlayer “nanochannels”, nitrogen functional groups, and defects within the two‐dimensional (2D) structures, GNs exhibits effective selectivity for Xe over Kr at low pressure. This enhanced selectivity is attributed to the stronger binding affinity of Xe to GN compared to Kr. The adsorption is governed by London dispersion forces, as revealed by theoretical calculations using symmetry‐adapted perturbation theory (SAPT). Investigation of other GNs differing in nitrogen content, surface area, and pore sizes underscores the significance of nitrogen functional groups, defects, and interlayer nanochannels over the surface area in achieving superior selectivity. This work offers a new perspective on the design and fabrication of functionalized graphene derivatives, exhibiting superior noble gas storage and separation activity exploitable in gas production technologies.
Machine learning models on the rigidity of welded shear tab connections
Authors: Farivar Behzad , Ghassemi Babak , Yousefian Kaveh , Murray Cameron D. 
Published: November 2024

AbstractThis article presents an analytical study on the rigidity of shear tab connections, building on a previous study that developed 281 finite element models of varying geometry and size. The initial study proposed an equation to predict shear tab connection behavior based on geometric characteristics. This article further refines those predictions by assessing uncertainties using supervised machine learning (ML) models and proposing improved equations and methods. First, a simplified polynomial regression curve with enhanced statistical metrics is introduced. Additionally, support vector machine (SVM) with feature dimension reduction is used to predict the rigidity of shear tab connections. To identify the best regression model, three algorithms were tested: random forest (RF), XGBoost (XGB), and artificial neural network (ANN), with XGB achieving the lowest error. For classification, four algorithms – SVM, ANN, RF, and CatBoost (CB) – were employed to categorize shear tab behavior as either simple or semirigid. Among these, CB demonstrated the highest accuracy in classifying new test data based on numerical modeling results.
Steel stresses and shear forces in reinforcing bars due to dowel action
Authors: Pejatović Marko , Muttoni Aurelio 
Published: November 2024

AbstractReinforcing bars in structural concrete are typically designed to carry axial forces. Nevertheless, due to their bending stiffness, the bars can also carry transverse forces, that are associated with the localized bending mechanism (dowel action) resulting from the relative displacements (or slip) wherever a crack interface or a discontinuity interface (between two concrete parts cast at different times) intercept the bar. Such localized bending induces stress concentrations in both the bars and the concrete. The relative displacement can occur at interfaces either perpendicular to the bar or inclined with respect to its axis. Thanks to steel ductility, the bending stresses in the bars due to dowel action do not impair the sectional capacity at the ultimate limit state. Fatigue verifications, however, require an accurate evaluation of these stresses under imposed transverse displacements or shear forces. As well known, dowel action can be described by means of the traditional unidimensional Winkler's model (beam on an elastic foundation), where the bearing stiffness of the concrete embedment is typically introduced through a couple of parameters, namely the bar diameter and the concrete strength in compression. The actual behavior of a dowel, however, is definitely more complex and for such a reason, improvements are needed for the Winkler's model to introduce other parameters typical of actual structures. Hence, a new formulation is introduced in this study for the bearing stiffness, that is calibrated based on mechanical considerations and measurements with optical fibers. The proposed formulation also accounts for the following parameters: angle between the crack and the bar, concrete‐cover thickness, number of load cycles and the softening effect caused by the local secondary cracks radiating from bar ribs during the pull‐out process. The predictions of the model—implemented with the proposed bearing stiffness—fit fairly well the test results under both monotonic and cyclic loads, in terms of shear force–transverse displacement response and peak stress in the reinforcing bars.
Catalytic Cracking of Liquefied Petroleum Gas (LPG) to Light Olefins Using Zeolite‐Based Materials: Recent Advances, Trends, Challenges and Future Perspectives
Authors: Magaji Suleiman , Hussain Ijaz , Malaibari Zuhair , Hossain Mohammad M. , Qureshi Ziyauddin S. , Ahmed Shakeel 
Published: November 2024

AbstractThe catalytic cracking of liquefied petroleum gas (LPG) has attracted significant attention due to its importance in producing valuable feedstocks for the petrochemical industry. This review provides an overview of recent developments in zeolite‐based catalyst technology for converting LPG into light olefins. Catalytic cracking utilizes zeolite‐based catalysts usually associated with stability challenges, such as coking and sintering. The discussion focused on the underlying mechanisms that govern the catalytic cracking process and provided insights into the complex reaction pathways involved. A comprehensive analysis of various strategies employed for improving the effectiveness of zeolite catalysts has been discussed in this review. These strategies encompass using transition metals to modify catalyst properties, treatments involving phosphorous modification, alkaline earth metals, and alkali metals to alter the acidity level of the zeolites. The elucidation of the impact of silica‐to‐alumina ratios in zeolites and the development of hierarchical zeolite‐based catalysts through top‐down and bottom‐up methodologies are also discussed.
First Isolation and Characterization of Feline Panleukopenia Virus From Wild Raccoon Dogs in the Residential Area of Shanghai, China
Authors: Chen Chen , Tao Jin , Tang Ling , Sun Tong , Sun Zhuyun , Xu Huan , Deng Shuaitao , Xue Cheng , Ji Xing , Wang Rui , Chen Hongjun 
Published: November 2024

ABSTRACTBackgroundCarnivore parvovirus is commonly detected in canines and felines and results in a range of symptoms, including diarrhoea, with a high lethality rate. In recent years, the gradual restoration of urban ecosystems coupled with a lack of natural predators means that wild raccoon dogs have gradually entered residential neighbourhoods in Shanghai, and the carnivore parvovirus carried by such canines may seriously affect their health and that of dogs and cats in these neighbourhoods.ObjectivesTherefore, it is essential to monitor wild raccoon dogs for carnivore parvovirus.MethodsThe wild raccoon samples were collected from the residential area of Shanghai and screened for parvovirus, followed by virus isolation and sequence comparison analysis.ResultsIn this study, three strains of parvovirus, YSH1‐2022, YSH2‐2022 and GSW1‐2023, were isolated from anal and pharyngeal swab mixtures of 42 live raccoon dogs and two dead raccoon dogs in Shanghai, China. After alignment, it was found that the three strains of parvovirus were all located in the same branch as feline panleukopenia virus (FPV), and the three VP2 genes had 100% homology with FPV VP2 genes isolated from Shanghai and Yangzhou, Jiangsu Province. The homology of the three NS1 genes with FPV NS1 isolated from Shanghai and other places was 99.9%–100%.ConclusionThis is the first report of FPV isolated from raccoon dogs. In this study, the host range and risk of infection of parvovirus were evaluated, providing data to support wildlife management and policy formulation in Shanghai.
Effect of Simple Oral Dental Extraction on Systemic Serum Amyloid A Concentrations in Horses
Authors: Sidwell Amelia E. , Duz Marco , Khan Adeel , Bodnàr Ronald , Hole Sam Luis 
Published: November 2024

ABSTRACTBackgroundThe translocation of gingival commensals resulting in measurable systemic inflammation has been described in humans and non‐equine veterinary species with dental disorders, particularly periodontal disease. Routine odontoplasty does not result in increased serum amyloid A (SAA) concentration in horses, but a measurable increase in SAA concentration in horses undergoing dental extractions could suggest that local inflammation resulting from more severe dental disease has potential for wider, systemic consequences that warrants further study.ObjectivesTo determine whether SAA increases in horses undergoing simple, oral extraction of non‐fractured cheek teeth with and without periodontal disease.Study DesignProspective cohort study.MethodsSAA was measured using a stall‐side test in horses undergoing simple oral extraction of cheek teeth with intact clinical crowns at baseline (T = 0), 24 h (T = 24) and 48 h (T = 48) post‐extraction.ResultsEight horses and 4 ponies aged between 4 and 23 years underwent cheek tooth extraction. A statistically significant difference in SAA concentration was noted between groups with and without periodontal disease at both 24 h (p = 0.004) and 48 h (p = 0.043). At 24 h, the median SAA concentration was 135 mg/L (range: 0–260 mg/L; IQR: 77.5–174 mg/L) in horses with periodontal disease and 27.5 mg/L (range: 0–47 mg/L; IQR: 4.8–43.5 mg/L) in horses without periodontal disease. At 48 h, median SAA concentration was 264 mg/L (range: 236–440 mg/L; IQR: 245.5–300.5 mg/L) in horses with periodontal disease and 0 mg/L (range = 0–41 mg/L; IQR: 0–21.8 mg/L) in horses without periodontal disease.Main LimitationsSmall sample group. Horses undergoing extraction of fractured cheek teeth were not included.ConclusionsExtraction of non‐fractured cheek teeth does not result in a remarkable increase in SAA, except in horses with periodontal disease. These results suggest that periodontal disease in horses is associated with a local inflammatory response, which in turn drives the development of systemic inflammation, resulting in detectable increases in inflammatory markers when diseased periodontal tissues are disturbed.