bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bottom‐up analysis framework for the continuous multidirectional carbon fiber‐reinforced PEEK composite laminates
Authors: Ma Xiaolong , Wen Lihua , Xiao Jinyou , Wang Shiyu , Lei Ming 
Published: September 2023

AbstractThe continuous carbon fiber‐reinforced polyether ether ketone (CCF/PEEK) composites have been widely utilized in aerospace structures due to their excellent properties. However, the main load‐bearing structure in the next‐generation aircraft needs to withstand high temperatures up to 200°C, and the mechanical properties of CCF/PEEK composites show significant time‐/temperature‐dependence due to the viscoelastic nature of the PEEK matrix. Therefore, accurate predictions of the mechanical performance of CCF/PEEK composites under high‐temperature service conditions are the key issue for structural safety and life assessments and have therefore become a recent research focus. To address these challenges, this study established a bottom‐up analysis framework for the CCF/PEEK composites and employed the theoretical model and the finite‐element representative volume element (FE‐RVE) method to investigate the anisotropic viscoelastic properties of CCF/PEEK composites. We first built an anisotropic viscoelastic model of the unidirectional CCF/PEEK composites by integrating the generalized Maxwell into the bridging model. Upon this foundation, we further developed a viscoelastic laminate model capable of accurately predicting the thermoviscoelastic properties of multidirectional laminates. To verify the developed model, different kinds of FE‐RVEs were built and analyzed. Overall, there is good agreement among the model predictions, the FE‐RVE simulations, and the experimental results within a temperature range of 25–250°C. The developed model can be used to design the high‐temperature performance of CCF/PEEK composites with different fiber volume fractions, laminated configurations, or loading directions.Highlights
An anisotropic viscoelastic model of the unidirectional (UD) continuous carbon fiber‐reinforced polyether ether ketone (CCF/PEEK) composites is built.
The viscoelastic laminate composite model is developed based on the UD CCF/PEEK composites model.
The finite element representative volume element (FE‐RVE) simulation with fibers in a hexagonal or random array has better accuracy compared with the experimental results.
The FE‐RVE simulation and the experimental results verified the developed model from 25°C to 250°C.
Comprehensive quality control of Qingjin Yiqi granule based on UHPLC‐Q‐Orbitrap‐MS and UPLC‐QQQ‐MS
Authors: Zhang Yuxin , She Lihe , Ding Hui , Chen Biying , Fu Zhifei , Wang Liming , Zhang Tao , Han Lifeng 
Published: September 2023

AbstractIntroductionQingjin Yiqi granule (QYG) is a prescription medicine of traditional Chinese medicine which is widely used clinically for the recovery of coronavirus patients. However, there is currently limited research on the quality control of QYG.ObjectiveTo evaluate the quality of QYG qualitatively and quantitatively by making full use of advanced chromatography–mass spectrometry techniques.MethodsFirstly, a multicomponent characterisation of QYG was performed by ultrahigh‐performance liquid chromatography coupled with a Q Exactive™ hybrid quadrupole‐Orbitrap mass spectrometry (UHPLC‐Q‐Orbitrap‐MS) system using a rapid negative/positive switching mode. Secondly, the co‐condition fingerprint analysis of constituted herbal medicines of QYG was performed to unveil active ingredients as the quality markers of QYG. Thirdly, the marker compounds in 10 batches of QYG were quantified by ultrahigh‐performance liquid chromatography coupled with a Waters Xevo TQ‐S triple quadrupole mass spectrometry (UPLC‐QQQ‐MS) system.ResultsA comprehensive method that combined the inclusion list and data‐dependent acquisition (DDA) to achieve a systematic characterisation of QYG was established by UHPLC‐Q‐Orbitrap‐MS. After analysis based on Compound Discoverer software and Global Natural Products Social (GNPS) platform, a total of 332 compounds were detected. Eleven Q‐markers were determined for the quality evaluation of QYG by comparison with the fingerprint of nine constituted herbal medicines. An adjusted multiple reaction monitoring (MRM) quantification method was further established to simultaneously determine the 11 Q‐markers for holistic quality evaluation of QYG.ConclusionThis is the first study to report comprehensive multicomponent characterisation, identification, and quality assessment of QYG, which could be used for effective guarantee of the quality of QYG.
Occurrence of sleep‐disordered breathing in children with pulmonary hypertension
Authors: Ignatiuk Daniel , Miles Kimberley , Gurbani Neepa , Hossain Md Monir , Cash Michelle , Magness Melissa , Hirsch Russel , Simakajornboon Narong 
Published: September 2023

AbstractBackgroundObstructive sleep apnea (OSA) has been associated with pulmonary hypertension (PH) through a complex and bidirectional relationship. The prevalence of OSA and other forms of sleep‐disordered breathing (SDB) among children with PH is not well understood. A better understanding could help elucidate contributing factors for PH, guide diagnostic testing, and inform therapies. We therefore determined the proportion of SDB codiagnosis and OSA risk factors among a cohort of children with PH.MethodsRetrospective chart review was performed for children 0−21 years old with PH who underwent polysomnography (PSG) between 1 January 2010 and 31 August 2020. The primary outcome was OSA occurrence and risk based on demographics, diagnoses, and PH classification. The secondary outcome was occurrence and risk of other SDB diagnoses based on PH classification.ResultsAmong 89 children identified, diagnoses included OSA (N = 79, 89%), central sleep apnea (N = 11, 12%), sleep‐related hypoventilation (N = 6, 7%), and non‐apneic hypoxemia (N = 28, 31%). Trisomy 21 diagnosis (N = 38, 43%) was associated with increased OSA risk (RR: 1.24, 95% CI: [1.09−1.42]) and age >12 months at PSG was associated with decreased OSA risk (N = 52, 58%, RR: 0.60, 95% CI: [0.45−0.81]). There was no difference in SDB risk based on Group 1 (N = 56, 63%) or Group 3 (N = 33, 37%) PH and no difference in OSA severity based on demographics and diagnoses.ConclusionOSA was diagnosed among a majority of children with PH, and other SDB diagnoses were identified in a significant proportion of children. These findings support routine screening for SDB with PSG in children with PH.
Chinese clinical practice guidelines for the prevention and treatment of radiation‐induced esophagitis
Authors: Yang Congrong , Wang Jun , Yuan Shuanghu 
Published: September 2023

AbstractAcute radiation‐induced esophagitis is a common complication of radiotherapy for esophageal, lung, and other malignancies. Therefore, understanding the diagnosis, grading, risk factors, prevention, and treatment of radiation‐induced esophagitis is essential. Currently, there are few consensuses and guidelines on radiation‐induced esophagitis worldwide, mainly the American College of Gastroenterology (ACG) clinical guideline: evidenced based approach to the diagnosis and management of esophageal eosinophilia and eosinophilic esophagitis (EoE) and the Digestive Endoscopy Society of Chinese Medical Association's “Guidelines for the Diagnosis and Treatment of Reflux Esophagitis.” However, no consensus or guidelines specifically addressing radiation‐induced esophagitis have been established. Efforts have been made to organize experts to draft Chinese consensus or guidelines, but the recommendations in these guidelines also vary owing to differences in expert backgrounds. The clinical practice guidelines presented herein were developed for the first time with the joint participation of Chinese radiotherapy experts. Drugs and methods with clinical significance were selected by reviewing and summarizing the prevention and treatment of radiation‐induced esophagitis and combining them with China's national conditions. After multiple rounds of discussion and revision, clinical practice guidelines were established in line with the needs of Chinese clinicians, providing useful clinical guidance for the prevention and treatment of radiation‐induced esophagitis.
A novel iterative learning control method for longitudinal trajectory tracking of aerospace vehicles
Authors: Cheng Zhongtao , Fu Wenze , Liu Lei , Wang Bo , Wang Yongji 
Published: September 2023

AbstractConsidering the precise model information of the aerospace model is not always available under the effect of external disturbance and model uncertainty, a new data‐driven point‐to‐point iterative learning control (PTPILC) method is proposed for aerospace vehicles to track the predetermined trajectory. Firstly, the system of the aerospace vehicle is converted into a discrete form without any omission, which reflects the dynamics of the original system by input and output data. Then, the objective function of the tracking error is proposed in the quadratic form to facilitate the application of the conjugate gradient algorithm, which develops an improved data‐driven PTPILC method. And the convergence analysis of the proposed method is presented. Furthermore, the control parameters are optimized to make the proposed method more robust against different parameter deviations. Finally, the effectiveness of the proposed method is illustrated by different simulations.
Attaining sustainable business performance under resource constraints: Insights from an emerging economy
Authors: Abid Nabila , Ceci Federica , Aftab Junaid 
Published: September 2023

AbstractRapid economic growth, intense competition, and rising environmental concerns are compelling businesses to attain sustainable performance and preserve long‐run interests. Considering the lack of EO in small and medium enterprises (SMEs) in the emerging context of Pakistan, the present study investigates the impact of entrepreneurial orientation (EO) on sustainable business performance (economic, environmental, and social) by drawing perspective from dynamic capabilities and resource‐based views. The mediating role of innovation capabilities between EO‐sustainable performance and the moderating effect of technology dynamism on the EO‐innovation capabilities link is also examined. Data from 408 Pakistani SMEs was analyzed using the structural equation modeling. The findings reveal a direct positive influence of EO on sustainable performance. Furthermore, innovation capabilities are found to mediate the EO‐sustainable performance relationship, while technology dynamism positively moderates the EO‐innovation capabilities link. These results emphasize the importance of aligning EO with innovation capabilities to adapt to technological changes in the industrial regime. The theoretical contributions emphasize the importance of promoting EO‐innovation capabilities. Practical contributions imply that entrepreneurs should create an enabling environment that fosters innovation capabilities within SMEs to enhance sustainable performance, especially in resource‐constrained emerging settings. The study also offers researchers a foundation for further investigations in this area.
Room‐Temperature Bulk Supramolecular Polymer Based on C3‐Symmetrical Benzene‐1,3,5‐tricarboxamides Having Two‐Armed Alkyl Groups as Side Chains
Authors: Ishigaki Yuzo , Yamanaka Motoshi , Hagio Takeshi , Ichino Ryoichi 
Published: September 2023

AbstractTo develop a bulk supramolecular polymer based on 1,3,5‐benzenetricarboxamide (BTA) without crystallinity at room temperature, C3‐synmetrical BTA derivatives with two‐armed alkyl groups were synthesized and characterized. IR and XRD measurements of the BTA derivatives suggested that the higher‐order structure obtained using these materials was hexagonal columnar, owing to the characteristic three‐fold hydrogen bonding. In DSC measurements, BTA having 10‐nonadecyl groups (10NDBTA) showed only a single transition point at 233 °C and maintained its mesophase down to −50 °C, whereas the other BTA derivatives showed a transition peak in the range of 20 to 131 °C and another in the range of 204 to 239 °C, corresponding to alkyl melting and dissociation of the stacked BTA cores, respectively. 13C‐SSNMR measurement of 10NDBTA indicated that not only the 10‐nonadecyl groups of the side chains but also the BTA cores forming the main chain of the supramolecular polymer show a unique high mobility even at ambient temperature.
Nanocatalyzed Synthesis of Benzoxazoles
Authors: Patel Shivnath R. , Patil Rajendra V. , Chavan Jagdish U. , Beldar Anil G. 
Published: September 2023

AbstractNaturally, occurring as well as synthetic nitrogen and oxygen containing heterocyclic compounds like benzoxazoles and its derivatives have found to be playing a vital role in the Pharmaceutical, agriculture; polymer, material science and they also exhibits series of significant antimicrobial activities. In the last decade, an organic transformation has found abundant application of nanotechnology and nanoscience can aid design catalyst with excellent efficiency, selectivity and stability. Academics and industry have recently shown a lot of interest in the application of nanocatalysts, a field that is expanding significantly, to create sustainable and environmentally friendly processes for the synthesis of benzoxazole derivatives with multi‐component reactions (MCRs). Nanocatalyst reactions have advantages over conventional catalyst reactions because of the interaction of chemical reactants made possible by a high surface area ratio, simple purification, low catalyst loading, high atom economy, inexpensiveness, short reaction time, better yield, and recyclability of the nanocatalysts. In this review article, mainly focus is on the nanocatalysts fabrications, characterizations and their applications for the synthesis of benzoxazoles moiety during the last decennary (2011 to 2022).
Reaction Mechanism and Effect of Substituent in Direct Bromination of Indoles
Authors: Exlonk Gil A. , Hadad Cacier Z. 
Published: September 2023

AbstractA reaction mechanism for the direct bromination of substituted indoles in dimethylformamide solution at 298.15 K and 1 atm is proposed and studied. It consists of two steps, the first one, in which the lowest unoccupied molecular orbital of Br2 overlaps with the highest occupied molecular orbital of the substituted indole, is the rate‐determining step. A linear correlation is observed between the electron‐withdrawing power of the substituent (expressed through the relative molecular electrostatic potential) and the Gibbs free energy barrier of the reaction‘s rate‐determining step,
. This correlation is suggested for estimating
in other unexplored cases. The variation of
with a change in substituents is primarily governed by electronic factors, but the presence of
itself is due to entropic factors. The rate of the bromination reaction under the studied conditions diminishes with a change in the substituent, R, following the order: R=−OCH3, −CH3, −H, −CCH3CH2, −C6H5, −CH2OH, −F, −SCH2CH3, −Cl, −Br, −COCH3, −COOH, −NC, −COH, and −CN.
Flavothione‐3‐carboxylate Derivatives: Synthesis, Molecular Docking, and Antiproliferative Activity against Breast Cancer
Authors: Solanki Naishadh , Desai Sweta , Dedania Ronak 
Published: September 2023

AbstractThis study explores the potential of Flavothione‐3‐Carboxylate derivatives as inhibitors of glycogen synthase kinase 3 beta (GSK‐3β) for the treatment of breast cancer. GSK‐3β plays a critical role in cancer cell survival, proliferation, and chemotherapy resistance. Inhibitors of GSK‐3β have emerged as promising candidates for developing new cancer therapies. Flavatione‐3‐carboxylate derivatives were synthesized in a single step through a three‐component reaction using 4‐hydroxycoumarin, 2‐nitrovinylbenzene, and alcohol, catalyzed by 4‐dimethylaminopyridine. The reaction was followed by treatment with Lawson's reagent in toluene solvent. The structures of these derivatives were elucidated by infrared (IR), nuclear magnetic resonance (NMR), and mass spectrometry (MS). Their drug‐likeness was assessed using the SwissADME tool. The antiproliferative activity of the synthesized compound was evaluated on estrogen‐dependent MCF‐7 and non‐estrogen‐dependent MDA‐MB‐231 breast cancer cell lines. Among the tested compounds, NS16 demonstrated significant antiproliferative activity with an IC50 value of 5.69±1 μM against MCF‐7 ER+ cells, while NS04, NS05, NS07, and NS08 showed efficacy against MDA‐MB‐231 ER‐ cells with IC50 values ranging from 4.56±1 to 7.07±1 μM. Furthermore, the GSK‐3β activity assay revealed potent inhibitory effects of nitrophenyl and halo‐phenyl Flavothiones‐3‐Carboxylate derivatives on GSK‐3β activity. However, compounds NS15 and NS16 exhibited lower efficacy in inhibiting the enzyme, despite their anticancer activity.
Self‐Assembly of Water‐Soluble Glycoluril Molecular Clips Driven by Naphthalene‐Naphthalene Interaction
Authors: Xue Weijian , Li Huiqian , Ling Xiangyu , Zhang Ying , Liu Yang , Zhao Bing , Yin Yanbing , Guo Xiangfeng 
Published: September 2023

AbstractA water‐soluble C‐shaped receptors based on glycoluril and naphthalene building blocks is reported. The complexation formed in water was confirmed by 1H NMR spectroscopy and NOESY technique and DOSY technique. 1H NMR spectroscopy, fluorescence spectroscopy and DLS measurements provide strong evidence that compound 2 undergoes self‐recognition that naphthalene moiety can bind into the bisnaphthalene cleft and head‐to‐tail host–guest complexation to form new supramolecular assemblies in water. SEM and AFM visualized that the complexation formed the cyclic structure. This kind of highly designable monomer structure has great possibility to construct novel supramolecular polymer materials.
Exploring the Potential of Azo Compounds in Leukemia Treatment: Synthesis and Characterization of New Derivatives with Dimedone and Meldrum's Acid End Groups
Authors: Güney Yağmur , Dilek Ömer , Sezgin Barış , Tilki Tahir 
Published: September 2023

AbstractThis scholarly investigation presents pioneering drug candidates for combating leukemia, distinguished by reduced side effects and elevated efficacy. The study focuses on azo compounds for their selective targeting against cancerous cells, and customizable properties. Novel azo compounds, DMTPC and DMTPD, were skillfully synthesized via diazotization of 3‐(4‐Methyl‐1H‐imidazol‐1‐yl)‐5‐(trifluoromethyl)aniline with dimedone and meldrum‘s acid. Comprehensive characterization employed advanced analytical techniques like1H‐NMR,13C‐NMR, LC‐MS, FT‐IR, and XRD. UV‐Vis and fluorescence spectrophotometers scrutinized absorption and fluorescence properties in diverse solvents. Theoretical DFT computations provided optimized geometries, vibrational frequencies, NMR chemical shifts, absorption wavelengths, HOMOs‐LUMOs, Mulliken charges, and molecular orbital energies. Encouragingly, experimental and theoretical values aligned well. ADME properties and toxicity profiles were evaluated using online web servers. Molecular dynamics simulations explored interactions of DMTPC and DMTPD with the leukemia inhibitory factor protein (PDB ID: 1EMR) compared to Nilotinib. Molecular docking studies indicated DMTPC′s promising potential with a binding energy of −8.8 kcal/mol, approaching Nilotinib's −9.4 kcal/mol. This investigation accentuates the burgeoning research paradigm of exploiting azo compounds in the formidable battle against leukemia, opening new avenues for breakthroughs in this field.
Synthesis of 2,5‐Diphenyl‐2H‐[1,2,3]triazole‐4‐carboxylic Acid Appended Phenylalanine for Thixotropic Metallogelation and Stiffness Manipulation
Authors: Mondal Sahabaj , Baidya Mrinmay , Haldar Debasish 
Published: September 2023

AbstractOrganic‐inorganic hybrid materials are highly important for designing and engineering bioinspired structures and functions. Herein, we have demonstrated the synthesis and metallogelation of triazole‐appended phenylalanine and resulting stiffness enhancement. The 2,5‐diphenyl‐2H‐[1,2,3]triazole‐4‐carboxylic acid was synthesized by sequential C−N bond formation and electro‐oxidative N−N coupling under metal‐free conditions and coupled with L‐Phe to develop the gelator. Starting with basic (pH 11) solutions (5 mg/mL) of gelator, we show that significant stiffness enhancement is achieved upon adding Ca2+. From rheology, the storage modulus exhibits 8‐fold increase by the calcium‐induced gelation. The calcium‐induced gels are thixotropic in nature. The calcium ion bivalency leads to “cross‐links” and promote assembly of gelators, which not only influences the gel microstructure but also manipulates subsequent mechanical properties of the metallogels.
Solution‐Processed 1D Wurtzite ZnS Nanostructures with Controlled Crystallographic Orientation and Tunable Band‐Edge Emission
Authors: Cai Jing , Liu Peifeng , Lei Junyu , Zhang Yongliang , Xiang Yu , Wang Xizhang , Wu Qiang , Hu Zheng 
Published: September 2023

Abstract1D compound semiconductor nanomaterials possess unique physicochemical properties that strongly depend on their size, composition, and structures. ZnS has been widely investigated as one of the most important semiconductors, and the control of crystallographic orientation of 1D ZnS nanostructures is still challenging and crucial to exploring their anisotropic properties. Herein, a solution‐processed strategy is developed to synthesize 1D wurtzite (w‐)ZnS nanostructures with the specific <002> and <210> orientations by co‐decomposing the copper dibutyldithiocarbamate {[(C4H9)2NCS2]2Cu, i.e., R2Cu} and zinc dibutyldithiocarbamate (R2Zn) precursors in the mixed solvents of oleylamine and 1‐dodecanethoil. A solution–solid–solid (SSS)‐Oriented growth mechanism is proposed, which includes oriented nucleation dominated and SSS growth dominated stages. The crystallographic orientation mainly depends on the interfacial energy and ligand effect. The 1D w‐ZnS nanostructures with controlled crystallographic orientation display unique morphologies, i.e., <002>‐oriented w‐ZnS nanorod enclosed with {110} facets while <210>‐oriented w‐ZnS nanobelt enclosed with wide (002) and narrow (110) facets. The bandgap of 1D w‐ZnS nanostructures can be tuned from 3.94 to 3.82 eV with the crystallographic growth direction varied from <002> to <210>, thus leading to the tunable band‐edge emission from ≈338 to ≈345 nm.
Palladium‐Catalyzed Combinatorial Synthesis of Biphenyls on Droplet Microarrays at Nanoliter Scale
Authors: Höpfner Julius , Brehm Marius , Levkin Pavel A. 
Published: September 2023

AbstractThe rising costs of pharmaceutical research are currently limiting the productivity of drug discovery and development, but can potentially be diminished via miniaturization of the synthesis and screening of new compounds. As droplet microarrays already present themselves as a versatile tool for highly miniaturized biological screening of various targets, their use for chemical synthesis is still limited. In this study, the influential palladium‐catalyzed Suzuki–Miyaura reaction is successfully implemented at the nanoliter scale on droplet microarrays for the synthesis of an 800‐compound library of biphenyls. Each reaction is carried out in individual 150 nL droplets. Remarkably, the synthesis of these 800 compounds requires a minimal amount of reagents, totaling 80 µmol, and a solvent volume of 400 µL. Furthermore, the cleavage kinetics and purity of the obtained biphenylic compounds are investigated. Via the solid‐phase synthesis approach, the compounds could be purified from excess reactants and catalyst prior to the analysis and a UV‐cleavable linker allows for fast and additive‐free cleavage of each compound into the individual 100 nL droplet. This novel approach expands the toolbox of the droplet microarray for miniaturized high‐throughput chemical synthesis and paves the way for future synthesis and screening of chemical compounds in a single platform.