bluuebunny/crossref_metadata_2025_split huggingface dataset:
The First Discovery of Spherical Carborane Molecular Ferroelectric Crystals
Authors: Guo Wenjing , Yang Zhao , Shu Longlong , Cai Hu , Wei Zhenhong 
Published: June 2024

AbstractCarborane compounds, known for their exceptional thermal stability and non‐toxic attributes, have garnered widespread utility in medicine, supramolecular design, coordination/organometallic chemistry, and others. Although there is considerable interest among chemists, the integration of suitable carborane molecules into ferroelectric materials remains a formidable challenge. In this study, we employ the quasi‐spherical design strategy to introduce functional groups at the boron vertices of the o‐carborane cage, aiming to reduce molecular symmetry. This approach led to the successful synthesis of the pioneering ferroelectric crystals composed of cage‐like carboranes: 9‐OH‐o‐carborane (1) and 9‐SH‐o‐carborane (2), which undergo above‐room ferroelectric phase transitions (Tc) at approximately 367 K and 347 K. Interestingly, 1 and 2 represent uniaxial and multiaxial ferroelectrics respectively, with 2 exhibiting six polar axes and as many as twelve equivalent polarization directions. As the pioneering instance of carborane ferroelectric crystals, this study introduces a novel structural archetype for molecular ferroelectrics, thereby providing fresh insights into the exploration of molecular ferroelectric crystals with promising applications.
A novel machine learning framework informed by the fractional calculus dynamic model of hybrid glass/jute woven composite
Authors: Wang Xiaomeng , Petrů Michal 
Published: June 2024

AbstractThis study investigates the influence of glass‐jute fiber hybridization on the dynamic viscoelastic performance of woven natural fiber composites. Experiments elucidated the effects of low‐frequency vibration and glass/jute ratio on the storage modulus and loss factor. Results exhibited nonlinear escalations in storage modulus and loss factor with increasing frequency and glass fiber content. The loss factor also demonstrated nonlinear rises with frequency and jute content. A fractional calculus‐based two‐branch model successfully captured these behaviors by incorporating frequency and hybrid ratio as key variables, showing excellent agreement with measurements. To further improve predictive accuracy, an artificial neural network informed by the fractional calculus dynamic model is implemented by enforcing physical constraints during training. The physics‐informed artificial neural network achieved higher correlation to experiments than unconstrained models, affirming the value of fusing physics knowledge into data‐driven models. This study highlights the promise of physics‐guided machine learning for predicting the intricate dynamics of sustainable natural fiber hybrid composites. The integrated analytical and data‐driven techniques provide a pathway to comprehensively model the mechanical performance of advanced multiphase materials over diverse conditions.
Extreme shock model with change point based on the Poisson process of shocks
Authors: Goyal Dheeraj , Xie Min 
Published: June 2024

AbstractIn this article, we introduce and study an extreme shock model in which the distribution of magnitude of shocks can change due to environmental effects. A new decision parameter is used to model the change point, and the non‐homogeneous Poisson process is employed to model the arrival of shocks. We derive the reliability function and mean time to system failure for the defined model. Furthermore, we propose an optimal age replacement policy. The results are illustrated when the change point follows the Erlang distribution.
Docosahexaenoic acid, eicosapentaenoic acid, arachidonic acid, and neural tube defects in Tunisian population
Authors: Nasri Kaouther , Ben Jamaa Nadia , Siala Gaigi Soumeya , Feki Moncef , Marrakchi Raja 
Published: June 2024

AbstractObjectiveTo determine the effect of maternal status in (plasma and red blood cell) folate, vitamin B12, homocysteine, and vitamin D, as well as their interaction with MTHFR (C677T and A1298C) and MTRR A66G polymorphisms, on maternal plasma docosahexaenoic acid (DHA), eicosapentaenoic acid (EPA), and arachidonic acid (ARA) levels and the risk of neural tube defects (NTDs).MethodsARA, EPA, and DHA composition was assessed using capillary gas chromatography.ResultsARA and DHA levels were higher in controls than in case mothers for low plasma folate status. For low red blood cell folate status, DHA levels were higher in controls than in case mothers. For high homocysteine levels, ARA and DHA levels were higher in controls than in case mothers. NTD mothers had lower EPA and DHA levels for low vitamin B12 levels. NTD mothers had lower DHA levels for low vitamin D levels. For low plasma folate status, DHA levels in the MTHFR C677T gene and ARA and EPA levels in MTHFR A1298C gene were different among the three genotypes in case mothers. DHA levels in the MTHFR C677T gene were different among the three genotypes in case mothers for both low and high homocysteine levels. For low vitamin B12 levels, ARA and DHA levels were different among the three genotypes of the MTHFR C677T gene in case mothers. In the MTHFR C677T gene, ARA and DHA levels were different among the three genotypes in case mothers for low vitamin D levels.ConclusionsMore advanced research is required to verify a suitable biochemical parameter status in relation to the genotypes in pregnant women.
A multicrosslinked network composite hydrogel scaffold based on DLP photocuring printing for nasal cartilage repair
Authors: Jia Wendan , Liu Zixian , Sun Lei , Cao Yanyan , Shen Zhizhong , Li Meng , An Yang , Zhang Hulin , Sang Shengbo 
Published: June 2024

AbstractNatural hydrogels are widely employed in tissue engineering and have excellent biodegradability and biocompatibility. Unfortunately, the utilization of such hydrogels in the field of three‐dimensional (3D) printing nasal cartilage is constrained by their subpar mechanical characteristics. In this study, we provide a multicrosslinked network hybrid ink made of photocurable gelatin, hyaluronic acid, and acrylamide (AM). The ink may be processed into intricate 3D hydrogel structures with good biocompatibility and high stiffness properties using 3D printing technology based on digital light processing (DLP), including intricate shapes resembling noses. By varying the AM content, the mechanical behavior and biocompatibility of the hydrogels can be adjusted. In comparison to the gelatin methacryloyl (GelMA)/hyaluronic acid methacryloyl (HAMA) hydrogel, adding AM considerably enhances the hydrogel's mechanical properties while also enhancing printing quality. Meanwhile, the biocompatibility of the multicrosslinked network hydrogels and the development of cartilage were assessed using neonatal Sprague–Dawley (SD) rat chondrocytes (CChons). Cells sown on the hydrogels considerably multiplied after 7 days of culture and kept up the expression of particular proteins. Together, our findings point to GelMA/HAMA/polyacrylamide (PAM) hydrogel as a potential material for nasal cartilage restoration. The photocuring multicrosslinked network ink composed of appropriate proportions of GelMA/HAMA/PAM is very suitable for DLP 3D printing and will play an important role in the construction of nasal cartilage, ear cartilage, articular cartilage, and other tissues and organs in the future. Notably, previous studies have not explored the application of 3D‐printed GelMA/HAMA/PAM hydrogels for nasal cartilage regeneration.
Commitment of human mesenchymal stromal cells towards ACL fibroblast differentiation upon rAAV‐mediated FGF‐2 and TGF‐β overexpression using pNaSS‐grafted PCL films
Authors: Stehle Meret , Amini Mahnaz , Venkatesan Jagadeesh K. , Liu Wei , Wang Dan , Nguyen Tuan N. , Leroux Amélie , Madry Henning , Migonney Véronique , Cucchiarini Magali 
Published: June 2024

AbstractDespite various clinical options, human anterior cruciate ligament (ACL) lesions do not fully heal. Biomaterial‐guided gene therapy using recombinant adeno‐associated virus (rAAV) vectors may improve the intrinsic mechanisms of ACL repair. Here, we examined whether poly(sodium styrene sulfonate)‐grafted poly(ε‐caprolactone) (pNaSS‐grafted PCL) films can deliver rAAV vectors coding for the reparative basic fibroblast growth factor (FGF‐2) and transforming growth factor beta (TGF‐β) in human mesenchymal stromal cells (hMSCs) as a source of implantable cells in ACL lesions. Efficient and sustained rAAV‐mediated reporter (red fluorescent protein) and therapeutic (FGF‐2 and TGF‐β) gene overexpression was achieved in the cells for at least 21 days in particular with pNaSS‐grafted PCL films relative to all other conditions (up to 5.2‐fold difference). Expression of FGF‐2 and TGF‐β mediated by rAAV using PCL films increased the levels of cell proliferation, the DNA contents, and the deposition of proteoglycans and of type‐I and ‐III collagen (up to 2.9‐fold difference) over time in the cells with higher levels of transcription factor expression (Mohawk, Scleraxis) (up to 1.9‐fold difference), without activation of inflammatory tumor necrosis alpha especially when using pNaSS‐grafted PCL films compared with the controls. Overall, the effects mediated by TGF‐β were higher than those promoted by FGF‐2, possibly due to higher levels of gene expression achieved upon rAAV gene transfer. This study shows the potential of using functionalized PCL films to apply rAAV vectors for ACL repair.
A cost‐effective enzyme kinetics and inhibition model for biochemistry education and research
Authors: VanDee Lauren , Teague Alyssa , East Taylor , Jacinto Kim Rhona , Carter Macie , Totty Jacey , Adams Paul D. , Muhoza Djamali 
Published: June 2024

AbstractEnzyme kinetics and inhibition studies are crucial in biochemistry education and research. Conventional methods often require expensive equipment and reagents, potentially limiting their accessibility in limited resource settings. Our approach sought to develop a cost‐effective experimental design for studying enzyme kinetics and inhibition. Lactase was chosen as a protein model and its activity was investigated by measuring glucose production from lactose hydrolysis. In the study, commercially available lactase pills were used as an enzyme source, while milk was used as a substrate. Instead of scientific equipment, glucometers were used to measure lactase activity. Enzyme kinetics were evaluated using Michaelis–Menten and Lineweaver–Burk plots. In the study, the effects of temperature, pH, and inhibitors were also investigated. The results of our study aligned with established enzyme kinetics theories and previous studies. Lactase showed temperature and pH‐dependent activity, with decreased activity observed at both low and high extremes. Results also showed that galactose acts as a competitive inhibitor of lactase. The approach presented here offers a cost‐effective procedure for studying enzyme kinetics and inhibition. It can act as a valuable tool for educational purposes and for preliminary research in settings with limited resources.
Determinants of the intention to purchase sustainable beer: Do gender and type of sustainable solution matter?
Authors: Dangelico Rosa Maria , Fraccascia Luca , Strazzullo Serena 
Published: June 2024

AbstractThis paper aims to shed light on the determinants of sustainable products' purchase intention, with a focus on sustainable beer. Specifically, three determinants related to the theory of planned behavior (i.e., perceived consumer effectiveness, social influence, and environmental concern) and two determinants related to the perceived value (i.e., green perceived utility and perceived quality) have been investigated. Five categories of environmentally sustainable beer have been considered: three referred to the types of ingredients (organic, local, and Italian) and two to the type of packaging (recycled and biodegradable). Furthermore, the effect of gender has been investigated for all the five above‐mentioned sustainable solutions. A survey has been conducted on 790 Italian consumers and structural equation modeling (SEM) has been employed for hypothesis testing. Results show that perceived quality, green perceived utility, and environmental concern influence the purchase intention of sustainable beer, regardless of the specific type of sustainable solution. Further, results highlight that gender does moderate the relationship between perceived quality and purchase intention only for two types of sustainable solutions (local ingredients and recycled packaging). Several implications for scholars, companies, and policymakers are drawn from this study.
Future Roadmaps for the Treatment of Guinea Worm Disease: Progress in Synthetic and Green Approaches
Authors: Mohapatra Debasish , Donela V. V. Mounika , Kumari Yogita , Singh Iqubal 
Published: June 2024

AbstractFor decades, guinea worm disease, caused by the parasitic worm Dracunculus medinensis, has been a major public health concern, impacting vulnerable populations in Africa and Asia. This review gives an in‐depth examination of the various therapeutic approaches used to combat guinea worm disease. This study seeks to provide a current and evidence‐based summary of available treatment techniques by conducting an exhaustive examination of peer‐reviewed literature, medical databases, and official health organisation publications. The current review intends to contribute to the knowledge base and influence plans for guinea worm disease control and eradication by critically evaluating the success and obstacles associated with various treatment approaches through standard heterocyclic medications, herbal sources, phytochemicals, and nanomedicines. The importance of integrating community engagement and collaboration among national and international stakeholders is emphasised to foster sustainable solutions and ensure a collective effort towards a guinea worm‐free world.
Mechanistic Insight into Alkali‐Metal‐Mediation of Styrene Transfer Hydrogenation: A DFT Study
Authors: Byrne Keelan M. , Robertson Stuart D. , Mulvey Robert E. , Krämer Tobias 
Published: June 2024

AbstractA computational mechanistic study was performed to investigate the transfer hydrogenation of styrene catalysed by a potassium tris‐hexamethyldisilazide magnesiate in the presence of 1,4‐cyclohexadiene. Exploiting cooperative effects between Mg and K centres present in this tris(amide) complex results in the selective formation of the desired product ethylbenzene. The calculations demonstrate the synergy of the metal centres within the bimetallic complex, since neither the monometallic potassium amide K(HMDS) nor the magnesium amide Mg(HMDS)2 on their own can efficiently execute this transformation under the experimental conditions. Several distinct mechanistic pathways have been explored, leading to the identification of the most plausible sequence in which both metal centres act in a synchronised manner.
Iodonium and Telluronium Triflates Serving as Noncovalent Organocatalysts Provide Catalytic Effect in the Schiff Condensation Due to Different Reasons
Authors: Putnin Ivan O. , Sysoeva Alexandra A. , Il'in Mikhail V. , Bolotin Dmitrii S. 
Published: June 2024

AbstractSulfonium, selenonium, telluronium triflates, as well as chloronium, bromonium, and iodonium triflates have been examined in the model Schiff condensation as chalcogen‐ and halogen bond donating organocatalysts, respectively. The kinetic data indicated that the catalytic effect of the telluronium salt is provided via the decrease of enthalpy of activation of the reaction, whereas the catalytic effect of the iodonium salt – unexpectedly – is caused by the decrease of the value of the entropy of activation. In addition, it was experimentally shown that the catalytic activity of sulfonium and selenonium salts is significantly lower than that of chloronium and bromonium salts, but the latter pair of species is significantly less stable under the reaction conditions than the former pair.
Harnessing Lignocellulosic Waste‐Derived Carbon Materials for Green Electrochemical Applications
Authors: Ramírez Álvaro , Muñoz‐Morales Martín , López‐Fernández Ester , Llanos Javier 
Published: June 2024

AbstractPhytoremediation and constructed wetlands are widely employed processes for the decontamination of soils and waters. These sustainable, effective, and cost‐efficient technologies rely solely on the use of plants. However, the application of these processes results in the accumulation of lignocellulosic residues, like it occurs with natural wetlands, which present a significant challenge due to the potential entry into the food chain of the adsorbed pollutants or the risk of initiating uncontrolled fires due to the accumulation of dead biomass. Nevertheless, rather than being perceived as a drawback, this can be seen as a potential source of materials. Carbonaceous materials are gaining increasing significance in the field of electrochemistry, normally improving their features through some type of thermal treatment. In this study, different types of thermal treatments applied to lignocellulosic wastes are reviewed pointing out pyrolysis and hydrothermal carbonization (HTC). Additionally, four environmental and energy electrochemical applications where this type of waste has been used as precursors of electrode materials are briefly examined: energy storage (supercapacitors, Li−Na‐ion batteries), hydrogen production (H2), microbial fuel cells (MFCs) and hydrogen peroxide (H2O2) production. Recent research findings, as discussed throughout this review, suggest a promising future for the utilization of lignocellulosic waste in electrochemical applications.
Poly(PROXYL−Methacrylate) Polymer for High Redox Potential Organic Electrodes
Authors: Lingua Gabriele , Pastor‐Muñoz Laura , Sánchez‐Díez Eduardo , Mantione Daniele , Casado Nerea 
Published: June 2024

AbstractRadical polymers are actively being investigated in different applications such as batteries. In order to store higher energy, radical polymers with high redox potential are searched. This work describes the synthesis of 2,2,5,5‐tetramethylpyrrolin−N−oxyl methacrylate monomer (PROXYL−methacrylate) and its polymerization to get a PolyPROXYL−methacrylate (PPMA) by free radical polymerization. The structures of the monomer and the percentage of redox active groups of the polymer were determined by mean of NMR and UV‐Vis spectroscopy, respectively. Cyclic voltammetry of the novel redox polymer revealed a half‐wave potential (E1/2) of 3.7 V vs Li+/Li stable at different scan rates, which was ascribed to the efficient swelling and insoluble properties of PPMA. The polyPROXYL−methacrylate polymer exhibits higher nominal redox potential than the reference radical polymer polyTEMPO−methacrylate (PTMA). Li−metal lab‐scale cells fabricated with the PPMA cathode active material performed at different C‐rates (up to 50 C) with reversible charge/discharge and a specific capacity output of 80 mAh g−1 at 1 C, along with 96 % capacity retention after more than 100 cycles. Finally, the comparison between PPMA and PTMA redox polymers evidenced the superior performances of the PROXYL with respect to TEMPO in terms of energy density and half‐wave potential.
The Unimolecular Decomposition Mechanism of Trimethyl Phosphate
Authors: Kanayama Keisuke , Nakamura Hisashi , Maruta Kaoru , Bodi Andras , Hemberger Patrick 
Published: June 2024

AbstractTrimethyl phosphate (TMP), an organophosphorus compound (OPC), is a promising fire‐retardant candidate for lithium‐ion battery (LIB) electrolytes to mitigate fire spread. This study aims to understand the mechanism of TMP unimolecular thermal decomposition to support the integration of a TMP chemical kinetic model into a LIB electrolyte surrogate model. Reactive intermediates and products of TMP thermal decomposition were experimentally detected using vacuum ultraviolet (VUV) synchrotron radiation and double imaging photoelectron photoion coincidence (i2PEPICO) spectroscopy. Phosphorus‐containing intermediates such as PO, HPO and HPO2 were identified. Sampling effects could successfully be obviated thanks to photoion imaging, which also showed evidence for isomerization reactions upon wall collisions in the ionization chamber. Quantum chemical calculations performed for the unimolecular decomposition of TMP revealed for the first time that isomerization channels via hydrogen and methyl transfer (barrier heights of 65.9 and 72.6 kcal/mol, respectively) are the lowest‐energy primary steps of TMP decomposition followed by CH3OH/CH3/CH2O or dimethyl ether (DME) production, respectively. We found an analogous DME production channel in the unimolecular decomposition of dimethyl methylphosphonate (DMMP), another important OPC fire‐retardant additive with a similar molecular structure to TMP, which are not included in currently available chemical kinetic models.
The Interplay between the Temperature and Pressure on the Reaction Pathways of the Prenol Oxidation by Hydroxyl Radicals
Authors: Nascimento Joel Leitão , Junior Adalberto S. L. , Alves Tiago Vinicius 
Published: June 2024

AbstractDespite prenol emerging as a next‐generation biofuel, some questions about its mechanism still need to be adequately proposed to rationalize its consumption and evaluate its efficiency in spark‐ignition (SI) engines. Here, we present new insights into the reaction mechanism of prenol (3‐methyl‐2‐buten‐1‐ol) with OH radicals as a function of temperature and pressure. We have determined that the different temperature and pressure conditions control the preferred products. At combustion temperatures and low pressures, OH‐addition adducts are suppressed, increasing the formation of α and δ allylic radicals responsible for the auto‐ignition.
Exploring the relationship between corporate ESG performance and corporate violation: Based on the fraud triangle theory
Authors: Wang Junjie , Chen Yan , Wang Sanfa 
Published: June 2024

AbstractEnterprises should strive for sustainable development since it is a vital component of the economy. Sustainable development serves as a safeguard against elements that might negatively impact the future development of their companies. This article aims to explore the influence of corporate environmental, social, and governance (ESG) performance on corporate violation using Chinese A‐share listed firms as a sample. We discover that corporate ESG performance considerably discourages corporate violation behavior, reducing the risk of corporate violations. Based on the fraud triangle theory, we also show that corporate ESG performance reduces the opportunity of corporate violations by improving information transparency, reduces the pressure of corporate violations by alleviating financing constraints, and reduces the rationalization of corporate violations by increasing media attention. By examining particular corporate violations, we document that corporate ESG performance is more effective for disclosure violations and general violations in corporate governance. Further analysis shows that corporate ESG performance has a considerable impact on companies in nonstate‐owned and small‐company subsamples. These results add to the literature and provide theoretical insights for governors, regulators, company executives, auditors, and other stakeholders.