bluuebunny/crossref_metadata_2025 huggingface dataset:
Simultaneous intercalation of sodium ion and DMSO into Ti3C2 MXene/epoxy with high electrical conductivity: Synthesis and investigation
Authors: Karimi Shokoufeh , Yahyaei Hossein
Published: November 2024

MXene is one of the most recent additions to the family of two‐dimensional materials. In this study, two groups of TiC MXenes (D refers to intercalated MXene with dimethyl sulfoxide [DMSO] and ND refers to intercalation with DMSO and sodium hydroxide [NaOH]) were synthesized utilizing the Ti3AlC2 MAX phase and a 30% hydrofluoric acid solution. A comprehensive analysis of their mechanical and electrical attributes was undertaken, highlighting an innovative approach involving simultaneous intercalation using both DMSO and NaOH. To put it in other words, adding sodium (Na) ion during the intercalation of DMSO could not only increase the electrical conductivity, but also accelerate the process of synthesis, as two steps of intercalation of DMSO and addition of sodium were mixed, making one step. The characterization of MXene was accomplished through x‐ray diffraction analysis and field emission scanning electron microscopy. Mechanical properties were evaluated employing dynamic mechanical thermal analysis, tensile, and Vickers hardness. The optimal weight percentage for achieving the desired electrical and mechanical properties in both groups of MXenes was found to be 5 wt%. Incorporating 5% D‐group MXene into the epoxy system resulted in substantial improvements. As a consequence, electrical conductivity, Young's modulus, elongation at break, tensile strength, and storage modulus in glassy state and hardness increased by factors of 108 times, 115%, 235%, 175%, 30% and 60%, respectively. The mentioned properties rose by 1010 times, 70%, 200%, 120%, 16% and 140%, respectively by adding the 5% ND‐group MXene.

Highlights

The purity of MAX phase plays a crucial role in synthesizing the MXene

Simultaneous intercalation of dimethyl sulfoxide and NaOH is viable

Mxene can improve electrical conductivity of epoxy up to 108 times

NaOH improve intercalation of Mxene

Due to the aggregation, there is an optimal weight percentage of MXene
Combining de‐icing and self‐healing for wind blades through an innovative multilayer coating approach
Authors: Cortés A. , Esperanza A. , Gómez‐Sánchez J. , Sanchez‐Romate X. F. , Prolongo S. G. , Jiménez‐Suárez A.
Published: November 2024

Ice accretion is a huge concern for many wind blades installed in colder regions. The approach of active de‐icing systems based on coatings has been recently quite explored. Nevertheless, the concern about an external electrically conductive layer leads to the need to develop multilayer insulating/conductive coatings. For this purpose, a novel multilayer coating consisting of a 3D printed carbon nanotube (CNT) and graphene nanoplatelet (GNP) reinforced nanocomposite is proposed, covered by a top coating consisting of a PCL‐based epoxy blend. Here, the CNT/GNP layer presents outstanding Joule heating capabilities due to the enhanced electrical conductivity, which increases significantly when increasing the filler content without drastically affecting the quality of the printed ribbons. More specifically, the temperature reached was about 140°C when applying 30 V for the 4 wt.%CNT and 6 wt.%GNP reinforced specimens. In this regard, this resistive heating can promote the thermal stimulus needed to activate de‐icing and self‐healing mechanisms on the epoxy/PCL top layer. Healing efficiencies obtained by the Joule effect reached up to 90% efficiency in comparison to convective heating, which showed a 68%, explained by the improved heating transfer from the CNT/GNP layer when applying the resistive heating. Finally, a proof‐of‐concept test as a de‐icing system showed a complete ice removal within 2.9 min when applying the resistive heating in the intermediate CNT/GNP layer, proving the multifunctionality of the proposed multilayer coating for self‐heating and self‐healing applications.

Highlights

A multilayer coating with self‐healing and de‐icing capabilities was successfully developed.

Great combination of 3 min de‐icing time and 90% self‐healing efficiency.

Novel inner 3D printed layer allows higher CNT/GNP contents than traditional ones.

A multilayer approach with optimized nanoreinforced area required.
Identification of Active Ingredients in Ginseng Volatile Oil: A Strategy Combining Computer Virtual Screening With Experimental Validation
Authors: Yang Jie , Yu Zhiying , Li Siyuan , Zhang Weijiang , He Jianghua , Qu Xiaoyang , Qi Yunpeng , Yin Yihui , Wu Jingjing , Chen Lijuan , Dong Ling , Xu Wenjuan
Published: November 2024

Background

Ginseng volatile oil (GVO) is a valuable active ingredient in ginseng (Panax ginseng C. A. Mey.) with high research potential. Drying procedures alter the real composition of the fresh material, for example, the evaporation of compounds with low boiling point. In this study, the composition of volatile oil in fresh ginseng (FG), sun‐dried ginseng (SDG), and red ginseng (RD) was systematically analyzed to clarify the dominant components of FG and their potential pharmacological effects, which provides a basis for application and development of FG.

Methodology

GVO was obtained through water vapor distillation and analyzed using GC–MS. Pattern recognition analysis was employed to differentiate components in three processed types of ginseng. Based on this analysis, the active ingredients and key targets were screened. The binding mode and affinity were verified using molecular docking technology. Finally, the anticancer activity of GVO was verified by cell experiments.

Results

A total of 53 components were identified in three processed types of ginseng by GC–MS. Among them, 32 differential components were screened by pattern recognition analysis. Ultimately, 6 active ingredients (panaxydol, nerolidyl acetate, falcarinol, cis‐β‐farnesene, γ‐elemene, and β‐elemene) and 15 key targets were determined by network pharmacology analysis. Molecular docking results revealed that β‐elemene exhibited a higher affinity with EGFR, ESR1, and ERK2. Cell experiments indicated that GVO promotes apoptosis in cancer cells.

Conclusion

This research proposed a strategy that integrated “component detection‐virtual multitarget screening‐active component prediction‐experimental verification” to expedite the identification of active ingredients, providing insights for application of FG and the development of functional products.
Localization of proteins involved in the biogenesis and repair of the photosynthetic apparatus to thylakoid subdomains in Arabidopsis
Authors: Chotewutmontri Prakitchai , Barkan Alice
Published: November 2024

Thylakoid membranes in chloroplasts and cyanobacteria harbor the multisubunit protein complexes that catalyze the light reactions of photosynthesis. In plant chloroplasts, the thylakoid membrane system comprises a highly organized network with several subcompartments that differ in composition and morphology: grana stacks, unstacked stromal lamellae, and grana margins at the interface between stacked and unstacked regions. The localization of components of the photosynthetic apparatus among these subcompartments has been well characterized. However, less is known about the localization of proteins involved in the biogenesis and repair of the photosynthetic apparatus, the partitioning of proteins between two recently resolved components of the traditional margin fraction (refined margins and curvature), and the effects of light on these features. In this study, we analyzed the partitioning of numerous thylakoid biogenesis and repair factors among grana, curvature, refined margin, and stromal lamellae fractions of Arabidopsis thylakoid membranes, comparing the results from illuminated and dark‐adapted plants. Several proteins previously shown to localize to a margin fraction partitioned in varying ways among the resolved curvature and refined margin fractions. For example, the ALB3 insertase and FtsH protease involved in photosystem II (PSII) repair were concentrated in the refined margin fraction, whereas TAT translocon subunits and proteins involved in early steps in photosystem assembly were concentrated in the curvature fraction. By contrast, two photosystem assembly factors that facilitate late assembly steps were depleted from the curvature fraction. The enrichment of the PSII subunit OE23/PsbP in the curvature fraction set it apart from other PSII subunits, supporting the previous conjecture that OE23/PsbP assists in PSII biogenesis and/or repair. The PSII assembly factor PAM68 partitioned differently among thylakoid fractions from dark‐adapted plants and illuminated plants and was the only analyzed protein to convincingly do so. These results demonstrate an unanticipated spatial heterogeneity of photosystem biogenesis and repair functions in thylakoid membranes and reveal the curvature fraction to be a focal point of early photosystem biogenesis.
Evaluating the use of in‐season measures of pest abundance to predict end‐of‐season damage: a study in commercial almond (Prunus dulcis)
Authors: Broadhead Geoffrey T , Higbee Bradley S , Beck John J
Published: November 2024

BACKGROUND

Pre‐harvest pest management tools are essential to minimizing crop loss. The development of predictive models using early warning signs of pest abundance to predict imminent crop loss can guide management decisions and enable targeted, well‐calibrated intervention. With sufficient data, in‐season measures of pest abundance can be an important factor in generating accurate predictions of damage. However, sampling plans for tracking insect phenology and those designed to guide informed pest‐management may not be equivalent. Using data from a commercial almond orchard setting, we evaluated five different lure‐trap combinations used for monitoring navel orangeworm (Amyelois transitella; a primary pest of almond) under different management conditions. Using these data, we developed a predictive model of almond damage and evaluated the contribution of in‐season measures of pest abundance towards accurate predictions of end‐of‐season damage.

RESULTS

Mating disruption in orchard management influenced the efficacy of multiple lure‐trap combinations. Despite this effect, there was as strong correlation between measured pest abundance and damage across multiple trap types regardless of management method. While statistically significant, measures of pest abundance did not enhance the accuracy of predictive models and characteristics of almond variety were stronger predictors of damage at harvest.

CONCLUSION

Repeated significant correlations between navel orangeworm abundance and almond damage across multiple trap types justifies continued exploration of predictive modeling as a management tool. Lure‐trap combinations exhibiting resistance to external factors are clear candidates for further development. However, generating accurate predictions of damage using these data will likely require calibration or modification of current sampling protocols. © 2024 Society of Chemical Industry. This article has been contributed to by U.S. Government employees and their work is in the public domain in the USA.
Artificial intelligence modeling of biomarker‐based physiological age: Impact on phase 1 drug‐metabolizing enzyme phenotypes
Authors: Bhat Amruta Gajanan , Ramanathan Murali
Published: November 2024

Age and aging are important predictors of health status, disease progression, drug kinetics, and effects. The purpose was to develop ensemble learning‐based physiological age (PA) models for evaluating drug metabolism. National Health and Nutrition Examination Survey (NHANES) data were modeled with ensemble learning to obtain two PA models, PA‐M1 and PA‐M2. PA‐M1 included body composition, blood and urine biomarkers, and disease variables as predictors. PA‐M2 had blood and urine‐derived variables as predictors. Activity phenotypes for cytochrome‐P450 (CYP) CYP2E1, CYP1A2, CYP2A6, xanthine oxidase (XO), and N‐acetyltransferase‐2 (NAT‐2) and telomere attrition were assessed. Bayesian networks were used to obtain mechanistic systems pharmacology model structures for PA. The study included n = 22,307 NHANES participants (51.5% female, mean age 46.0 years, range: 18–79 years). The PA‐M1 and PA‐M2 distributions had greater dispersion across age strata with a right skew for younger age strata and a left skew for older age strata. There was no evidence of algorithmic bias based on sex or race/ethnicity. Klotho, lean body mass, glycohemoglobin, and systolic blood pressure were the top four predictors for PA‐M1. Glycohemoglobin, serum creatinine, total cholesterol, and urine creatinine were the top four predictors for PA‐M2. The models also performed satisfactorily in independent validation. Model‐predicted PA was associated with CYP2E1, CYP1A2, CYP2A6, XO, and NAT‐2 activity. Telomere attrition was associated with greater PA‐M1 and PA‐M2. Ensemble learning models provide robust assessments of PA from easily obtained blood and urine biomarkers. PA is associated with Phase I drug‐metabolizing enzyme phenotypes.
Investigation of the mechanism of [M–H]+ ion formation in photoionized N‐alkyl‐substituted thieno[3,4‐c]‐pyrrole‐4,6‐dione derivatives during higher order MSn high‐resolution mass spectrometry
Authors: Sioud Salim , Amad Maan , Zhu Zhiyong , Lesage Denis , Dossmann Héloïse
Published: November 2024

Rationale

The mechanism underlying dopant‐assisted atmospheric pressure photoionization's (APPI) formation of ions is unclear and still under debate for many chemical classes. In this study, we reexamined the gas‐phase reaction mechanisms responsible for the generation of [M–H]+ precursor ions, resulting from the loss of a single hydrogen atom, in a series of N‐alkyl‐substituted thieno[3,4‐c]‐pyrrole‐4,6‐dione (TPD) derivatives.

Methods

Atmospheric pressure photoionization combined with higher order MS/MSn using high‐resolution mass spectrometry (APPI‐HR‐CID‐MSn) and electronic structure calculations using density functional theory were used to determine the chemical structure of observed [M–H]+ ions.

Results

As a result, the higher order MSn (n = 3) experiments revealed a reversed Diels–Alder fragmentation mechanism, leading to a common fragment ion at m/z 322 from the studied [M1–5–H]+ ion species. In addition, the calculation for two chemical structure models (N‐alkyl‐TPD1 and N‐alkyl‐TPD5) showed that the fragment structure, resulting from the removal of the hydrogen atom connected to the third carbon atom of the N‐alkyl side chain, has a more stable cyclic form compared with the linear one.

Conclusions

The proposed chemical structure of the N‐alkyl TPD ion species, following the loss of a single hydrogen atom, was revealed during APPI‐HR‐CID‐MSn (n = 3) experiments on the [M–H]+ species. Hydrogen radical (H•) abstraction from the alkyl side chain (e.g., hexyl, heptyl, octyl, 2‐ethylhexyl, and nonyl) triggered a rearrangement in the radical cation structure of the N‐alkyl‐TPD derivatives, initiating cyclization and forming a six‐membered ring that connects the oxygen atom to the third carbon atom in the alkyl chain. In addition, theoretical calculations supported the APPI‐HR‐CID‐MSn (n = 3) experiments by demonstrating that the proposed chemical structure, resulting from the intramolecular cyclization of the N‐alkyl‐TPD ion species, was stable in the presence of chlorobenzene. These findings will aid the structural determination and elucidation of molecules with similar core structures.
Investigating the Ribosomal‐RNA: Protein Interactions and AI‐Assisted Discovery of Novel Inhibitors
Authors: Battula Monishka , Bhowmick Shovonlal , Patil Pritee Chunarkar , Eldesoky Gaber E. , Chikhale Rupesh V.
Published: November 2024

This study explores novel ligands that potentially offer superior binding and stability compared to the peptidic molecules currently associated with the ribosomal RNA–protein complex. This study aims to elucidate the molecular mechanisms underlying protein–RNA interactions and their disruptions, identify potential therapeutic targets, and explore novel compounds capable of modulating these interactions for therapeutic benefit. We conducted molecular docking and dynamics simulations using advanced computational tools such as rDock and REINVENT4 to generate novel compounds. ADMET analysis confirmed the chosen compound's advantageous pharmacokinetic attributes and safety profiles. Among the generated compounds, C21, C23, C56, C120, and C195 were identified as the best candidate molecules for inhibiting protein–RNA interactions. These ligands demonstrated superior binding affinity and stability, outperforming the peptidic molecules bound to the reference protein–RNA–peptide complex structure.The ligand molecules were notable for their ability to settle into low–energy states, indicating a strong potential to outperform the peptide bound in the reference protein–RNA–peptide complex structure. These findings highlight the capability of these ligands to serve as more effective therapeutic agents and as superior alternatives to the current peptidic molecules, with implications for developing novel therapeutic strategies targeting protein–RNA interactions.
Chemical Composition, Antioxidant Properties, Acute Toxicity, and Pharmacokinetic Evaluation of Aqueous Extract of Roots of Ferula communis L.
Authors: Ed‐Dahmani Imad , El fadili Mohamed , Nouioura Ghizlane , El Atki Yassine , Kandsi Fahd , Conte Raffaele , Lafdil Fatima Zahra , Mssillou Ibrahim , Al‐Sheikh Yazeed A. , Aboul‐Soud Mourad A. M. , Giesy John P. , Abdellaoui Abdelfattah , Taleb Mustapha
Published: November 2024

The chemical constituent's antioxidant potential and acute toxicity of aqueous extracts of roots of Ferula communis L. were determined. UHPLC–MS/MS was used to identify compounds in the extract. Antioxidant properties were investigated in vitro. Acute toxicity was examined during oral dosing of Swiss albino mice with 200, 300, or 400 mg/Kg. The use of molecular docking determined drug similarity. The main constituents in the root extract of F. communis were luteolin (21.48%), vanillic acid (10.98%), and kaempferol (24.57%). Extracts of F. communis contained flavonoids and polyphenols (0.820 ± 0.031 mg equiv Q/mg and 0.194 ± 0.04 mg equiv AG/mg, respectively). The aqueous root extract exhibited significant antioxidative capacity based on the DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) method with an IC50 = 0.820 ± 0.031 mg/mL) or ABTS (2,2′‐azinobis‐(3‐ethylbenzthiazolin‐6‐sulfonic acid) with an IC50 = 15.65 ± 1.21 mg/mL, and molybdenum (474 ± 6 mg equiv Vit C/mg). This result was consistent with results of docking analysis that showed that F. communis also had stable intermolecular interactions, expected to have a potent antioxidant effect. Extracts of roots caused no toxicity to mice during acute exposures. Results of the docking study and ADMET pharmacokinetic predictions demonstrated the safety of the primary plant compounds under investigation, specifically luteolin (C8).
Selected Rosindone Derivatives: Synthesis, Structural Characterization, and Photophysical Studies
Authors: Clarke Ben , Wales Rebecca , Oates Joshua , Waddell Paul G. , Benniston Andrew C.
Published: November 2024

The reaction of 7‐phenylbenzo[a]phenazine‐5(7H)‐one (rosindone) with one equivalent of a nitrating mixture (conc. H2SO4/HNO3) produced 6‐nitro‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (NROS), as confirmed by 1H NMR spectroscopy. The selectivity of the reaction is assigned to an electronic effect. The attempted sulphonation of rosindone with chlorosulfonic acid produced the chlorinated derivative 6‐chloro‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (CLROS), instead but in low yield. The nitro group of NROS was reduced with SnCl2 to produce a blue solid identified as 6‐amino‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (AMROS). The X‐ray crystal structure confirmed the positioning of the amino group α to the carbonyl group. The reaction of rosindone with one equivalent of lithium trimethylsilylacetylide underwent a Michael addition to introduce the nucleophile β to the carbonyl group. The compound 6a‐ethynyl‐6a,7‐dihydrobenzo[a]phenazine‐5(6H)‐one (rac‐ACROS) was identified by an X‐ray crystal structure determination. Coupling of rac‐ACROS under standard Glazer conditions produced the dyad of the compound linked via the two ethynyl subunits. A different N‐phenyl group was readily introduced into the rosindone basic structure by the reaction of methyl 2‐((2‐aminophenyl)amino)benzoate with 2‐hydroxy‐1,4‐naphthoquinone to produce methyl 2‐(5‐oxobenzo[a]phenazine‐7(5H)‐yl)benzoate (MROS).
Self‐Diffusion Effect Assisted TiO2/Li3PO4 Electron Selective Passivating Contact in Silicon Solar Cells Approaching 23% Efficiency
Authors: Xu Zhiyuan , Yan Yu , Li Wei , Gao Qianfeng , Song Yaya , Zhang Maobin , Xue Junming , Ren Huizhi , Xu Shengzhi , Chen Xinliang , Ding Yi , Huang Qian , Zhang Xiaodan , Zhao Ying , Hou Guofu
Published: November 2024

Carrier selective contacts with passivation effects are considered to have a significant influence on the performance of crystalline silicon (c‐Si) solar cells. It is essential for electron selective contact materials to meet the requirements of ultra‐low contact resistance and excellent passivation effects. This work introduces a stack layer of Lithium Phosphate (Li3PO4) /Titanium Dioxide (TiO2) as a new electron selective passivating contact. It is found that the stack achieves an impressive contact resistivity (ρc) of 0.128 mΩ cm2 on n‐type c‐Si substrates with resistivity ranging from 1 to 3 Ω cm (14.6 mΩ cm2 for the n‐Si/a‐Si:H/Li3PO4/TiO2/Al contact). Furthermore, it effectively reduces the surface recombination parameter (J0) to less than 4 fA by incorporating a 6 nm a‐Si:H(i) layer. The characterization of the n‐Si/Li3PO4/TiO2 interface reveals that phosphorus diffusion into silicon plays a crucial role in achieving the ultra‐low contact resistivity, while the presence of PO43− groups helps in fixing hydrogen atoms to maintain the desired chemical passivation effect. Finally, a silicon heterojunction solar cell (SHJ) with a rear full‐area configuration of a‐Si:H/Li3PO4/TiO2/Al is successfully demonstrated achieving an impressive power conversion efficiency of 22.89%. The result proves the efficacy of employing hydrogen‐rich low‐work function metal oxide stacks as electron selective passivating contacts.
A Multi‐Functional Cascade Nanoreactor for Remodeling Tumor Microenvironment to Realize Mitochondria Dysfunction via ROS/Zn2+ Ions Overload
Authors: Jin Longhai , Zhou Shijie , Zhang Tianqi , Cui Fengzhi , Yu Haijia , Wang Jianqiu , Wu Meng , Wang Yinghui , Song Shuyan , Zhang Songtao , Zhang Hongjie , Liu Jianhua
Published: November 2024

Combining chemo/photodynamic therapy (CDT/PDT) to generate highly harmful reactive oxygen species and cause mitochondria dysfunction is considered a potential strategy to improve the efficiency of anticancer treatment. However, within tumor, the relatively deficient concentration of H2O2, hypoxic microenvironment, and overexpressed reduced glutathione (GSH) seriously suppress the efficacy of dynamic therapy. Herein, a multi‐functional cascade nanoreactor, bovine serum albumin modified ZnO2@CeO2‐ICG, is reported for remodeling tumor microenvironment (TME) to boost dynamic therapy and realize mitochondria dysfunction via reactive oxygen species (ROS) storm/Zn2+ ions overload. Within TME, ZnO2 decomposed into exogenous H2O2 and Zn2+ ion. The dual enzyme‐like CeO2 catalyzes the increased H2O2 into ·OH and oxygen molecules respectively, and then the oxygen molecules are translated into 1O2 by indocyanine green (ICG) under 808 nm light irradiation to boost PDT. The effective consumption of GSH through the reduction of Ce(IV) ions not only regenerates Ce(III) ions to enhance the efficiency of CDT but also efficaciously alleviates the elimination of ROS generated by dynamic therapy to further improve dynamic therapeutic efficiency. So the improved ROS level under remodeling TME and Zn2+ ions acutely lead to mitochondria dysfunction to boost the efficiency of antitumor treatment. Thus, developing functional nanoreactors that enable remodeling TME provides a potential strategy to enhance the efficiency of dynamic therapy.
Shell strip experiments and three‐dimensional model for shear critical shell elements subjected to out‐of‐plane loads
Authors: Stuart Ashton , Proestos Giorgio T.
Published: November 2024

In the design and assessment of thick concrete shell structures subjected to out‐of‐plane loads, there is often a need to evaluate the response of shear critical components or to evaluate the influence of combined loading on shear response. This paper first presents the results from three shear‐critical large‐scale shell strip experiments subjected to combinations of shear, moment, and axial load. The experiments were monitored with digital image correlation equipment to capture the full deformation field response throughout loading. The paper then presents a simplified three‐dimensional model to predict the shear response of shear critical shell elements. The model called the 3D SEM, is compared to the shell strip experiments presented in this paper and is used to predict the interaction of in‐plane versus out‐of‐plane shear for several series of shear critical shell tests in the literature.
Seismic Damage Identification Using a Combination of Mixture of Gaussian and Harris Hawks Optimization
Authors: Seyedpoor Seyed Mohammad , Moghaddam Pantea Kalani
Published: November 2024

The present study aims to identify damage in structures using seismic responses and a two‐stage method based on mixture of Gaussian (MOG) and Harris hawks optimization (HHO). Two‐dimensional (2‐D) frame structures under seismic loads are simulated using the finite element method (FEM). The placement of sensors is optimized using a combination of an iterated improved reduced system (IIRS) and the binary differential evolution (BDE) algorithm. The MOG classifier is trained to find the damaged story and damaged element type (i.e., whether it is a beam or a column) using the nodal acceleration responses at the optimal sensor placement of the seismically loaded structure. Thus, as the first step, the possibly damaged elements are located through the classifier. Then, in the second step, the damage is accurately located and quantified by HHO algorithm. The performance of the proposed method is assessed using the numerical results of 2‐D frames of 7 and 14 stories in different damage scenarios with and without considering noise. As a result, the efficiency of the proposed method for the seismic damage identification of 2‐D frames is revealed. Sensor positions are well optimized, and it causes the method to be highly effective. Moreover, MOG correctly finds a damaged story and identifies whether a damaged element is a beam or a column. Damage in the presence of noise is also localized and quantified precisely by HHO.
Insights into the efficiencies of different biological treatment systems for pharmaceuticals removal: A review
Authors: Dolatimehr Armin , Mahyar Ali , Barough Saeid Panahi Hassan , Mahmoodi Mohammadreza
Published: November 2024

This review presents a comprehensive analysis of current research on biological treatment processes for removing pharmaceutical compounds (PhCs) from wastewater. Unlike previous studies on this topic, our study specifically delves into the effectiveness and drawbacks of various treatment approaches such as traditional wastewater treatment facilities (WWTP), membrane bioreactors (MBRs), constructed wetlands (CW), and moving bed biofilm reactors (MBBR). Through the examination and synthesis of information gathered from more than 200 research studies, we have created a comprehensive database that delves into the effectiveness of eliminating 19 particular PhCs, including commonly studied compounds such as acetaminophen, ibuprofen, diclofenac, naproxen, ketoprofen, indomethacin, salicylic acid, codeine, and fenoprofen, amoxicillin, azithromycin, ciprofloxacin, ofloxacin, tetracycline, atenolol, propranolol, and metoprolol. This resource provides a depth and scope of information that was previously lacking in this area of study. Notably, among these pharmaceuticals, azithromycin demonstrated the highest removal rates across all examined treatment systems, with the exception of WWTPs, while carbamazepine consistently exhibited the lowest removal efficiencies across various systems. The analysis showcases the diverse results in removal efficiency impacted by factors such as system configuration, operation specifics, and environmental circumstances. The findings emphasize the critical need for continued innovation and research, specifically recommending the integration of advanced oxidation processes (AOPs) with existing biological treatment methods to improve the breakdown of recalcitrant compounds like carbamazepine.

Practitioner Points

Persistent pharmaceuticals harm aquatic ecosystems and human health.

Biological systems show varying pharmaceutical removal efficiencies.

Enhancing HRT and SRT improves removal but adds complexity and costs.

Tailored treatment approaches needed based on contaminants and conditions.
Magneto‐convective dynamics of silver‐molybdenum tetra sulphide hybrid nanofluid on rotating surfaces with ohmic heating
Authors: Panda Subhajit , Pattnaik P. K. , Mishra S. R. , Ontela Surender
Published: November 2024

Rotating surfaces are used as essential tools for certain engineering applications such as mixing processes, rolling mills, bearings and seals, etc. Rotating surfaces in engineering applications generate heat, and incompressible flows are often employed in cooling systems to maintain optimal operating temperatures. Leading researchers attempted a variety of approaches to figure out the many physical characteristics. In the present study, the hydromagnetic effect and the radiation‐induced rotational stretching/shrinking interface of a dissipative hybrid nanofluid are examined while accounting for joule heating. The hybrid water‐based solution which generates the nanofluid is composed of silver and molybdenum tetra sulphide particles. The implications of viscous dissipation, thermal radiation and also the heat source are all taken into account in the governing equations for flow and heat transmission, which are built using conservation laws. To observe particle form effects on the characteristics of a nanofluid the Hamilton–Crosser model is also take into consideration. A magnetic field is incorporated into the study in order to determine magnetohydrodynamics (MHD) influences the flow characteristics. The modelled problem equipped with aforesaid properties are transformed to ordinary for the suitable choice of similarity rules and then numerical technique is adopted to handle the governing equations. The influence of many features such as the shape factor, magnetic field, and joule, are carefully examined in the study.
Numerical analysis of MHD flow in coaxial stretching and rotating cylinders with viscous effect
Authors: Bilal Muhammad , Khadim Sabahat , Mehmood Yasir
Published: November 2024

The effects of viscous force on magnetohydrodynamic flow in coaxial cylinders are discussed in this article. The inner cylinder stretches linearly along the axis, while the outer cylinder rotates with some fixed angular velocity. The movement of the fluid between these concentric cylinders depends on the stretching of the inner cylinder and the outer cylinder's rotation. Understanding this type of flow is crucial for applications in engineering and industrial processes, such as magnetic materials processing and fluid transport in rotating machinery. The inner cylinder's surface is also considered slippery, that is, the first order slip condition is incorporated on the internal cylinder surface. The impact of viscous dissipation is also calculated in the current study. After using suitable transformations, we turn mass conservation, Navier‐stokes, and energy equations into dimensionless ordinary differential equations. Meanwhile, the numerical solutions of these equations are conducted via the shooting method. The numerical outcomes are graphically presented by varying the values of some certain parameters like the curvature parameter, the gap between the cylinders, the magnetic parameter, the slip parameter, and so forth. It is noted that the expanding gap size enhances the velocity of the fluid, accompanied by a rise in the fluid temperature. Additionally, the findings indicate that cylinders with a smaller gap exhibit a higher heat flux rate. The novelty of this work lies in the combined effects of viscous dissipation, slip conditions, and MHD on flow and heat transfer, offering insights beyond what has been previously explored in the literature.
Constraints for twist-two alien operators in QCD
Authors: Falcioni G. , Herzog F. , Moch S. , Van Thurenhout S.
Published: November 2024

Abstract

Parton evolution equations in QCD are controlled by the anomalous dimensions of gauge-invariant twist-two spin-N quark and gluon operators. Under renormalization, these mix with gauge-variant operators of the same quantum numbers, referred to as alien operators. Our work addresses the systematic study of these alien operators at arbitrary spin N, using generalized BRST symmetry relations to derive their couplings and Feynman rules at all values of N. We observe how the all-N structure of the generalized (anti-)BRST constraints relates the couplings of alien operators with n + 1 gluons to those with n gluons. Realizing a bootstrap, we present all one-loop results necessary for performing the operator renormalization up to four loops in QCD.
Weak cosmic censorship with excited scalar fields and bound on charge-to-mass ratio
Authors: Cui Si-Yuan , Fang Tie-Feng , Wang Yong-Qiang
Published: November 2024

Abstract

Recent study in [1] discovered that introducing a massive charged scalar field and requiring the Weak Gravity Conjecture (WGC) to hold can eliminate a class of Weak Cosmic Censorship Conjecture (WCCC) counterexamples in anti-de Sitter spacetime, indicating a potential connection between WCCC and WGC. In this paper, we extend the study to the case of excited-state scalar fields, and numerically construct the static solutions of excited massive charged scalar fields coupled to the Einstein-Maxwell field in four dimensional spacetime with asymptotically anti-de Sitter boundary conditions. In the absence of scalar field, there is a class of counterexamples to cosmic censorship. However, after adding the scalar field with sufficiently large charge, the original counterexamples can be removed and cosmic censorship is preserved. We find this conclusion also applies to the excited-state of scalar field. There is a minimum value $$ {q}_c^{\textrm{bound}} $$

q
c
bound

. When the charge of the excited scalar field is larger than this minimum value, for sufficiently large boundary electric amplitude a, there will not appear a region with arbitrarily large curvature. That means there exists lower bound on the charge for excited state fields which protects cosmic censorship from being violated.
Conformal four-point integrals: recursive structure, Toda equations and double copy
Authors: Loebbert Florian , Stawinski Sven F.
Published: November 2024

Abstract

We consider conformal four-point Feynman integrals to investigate how much of their mathematical structure in two spacetime dimensions carries over to higher dimensions. In particular, we discuss recursions in the loop order and spacetime dimension. This results e.g. in new expressions for conformal ladder integrals with generic propagator powers in all even dimensions and allows us to lift results on 2d Feynman integrals with underlying Calabi-Yau geometry to higher dimensions. Moreover, we demonstrate that the Basso-Dixon generalizations of these integrals obey different variants of the Toda equations of motion, thus establishing a connection to classical integrability and the family of so-called tau-functions. We then show that all of these integrals can be written in a double copy form that combines holomorphic and anti-holomorphic building blocks. Here integrals in higher dimensions are constructed from an intersection pairing of two-dimensional “periods” together with their derivatives. Finally, we comment on extensions to higher-point integrals which provide a richer kinematical setup.
On the Correctness of Maximum Parsimony for Data with Few Substitutions in the NNI Neighborhood of Phylogenetic Trees
Authors: Fischer Mareike
Published: November 2024

Estimating phylogenetic trees, which depict the relationships between different species, from aligned sequence data (such as DNA, RNA, or proteins) is one of the main aims of evolutionary biology. However, tree reconstruction criteria like maximum parsimony do not necessarily lead to unique trees and in some cases even fail to recognize the “correct” tree (i.e., the tree on which the data was generated). On the other hand, a recent study has shown that for an alignment containing precisely those binary characters (sites) which require up to two substitutions on a given tree, this tree will be the unique maximum parsimony tree. It is the aim of the present paper to generalize this recent result in the following sense: We show that for a tree T with n leaves, as long as $$k<\frac{n}{8}+\frac{11}{9}-\frac{1}{18}\sqrt{9\cdot \left( \frac{n}{4}\right) ^2+16}$$

k
<

n
8

+

11
9

-

1
18

9
·

n
4

2

+
16

(or, equivalently, $$n>9k-11+\sqrt{9k^2-22k+17}$$

n
>
9
k
-
11
+

9

k
2

-
22
k
+
17

, which in particular holds for all $$n\ge 12k$$

n
≥
12
k

), the maximum parsimony tree for the alignment containing all binary characters which require (up to or precisely) k substitutions on T will be unique in the NNI neighborhood of T and it will coincide with T, too. In other words, within the NNI neighborhood of T, T is the unique most parsimonious tree for the said alignment. This partially answers a recently published conjecture affirmatively. Additionally, we show that for $$n\ge 8$$

n
≥
8

and for k being in the order of $$\frac{n}{2}$$

n
2

, there is always a pair of phylogenetic trees T and $$T'$$

T
′

which are NNI neighbors, but for which the alignment of characters requiring precisely k substitutions each on T in total requires fewer substitutions on $$T'$$

T
′

.
Boundedness of Metaplectic Operators Within $$L^p$$ Spaces, Applications to Pseudodifferential Calculus, and Time–Frequency Representations
Authors: Giacchi Gianluca
Published: November 2024

Hausdorff–Young’s inequality establishes the boundedness of the Fourier transform from $$L^p$$

L
p

to $$L^q$$

L
q

spaces for $$1\le p\le 2$$

1
≤
p
≤
2

and $$q=p'$$

q
=

p
′

, where $$p'$$

p
′

denotes the Lebesgue-conjugate exponent of p. This paper extends this classical result by characterizing the $$L^p-L^q$$

L
p

-

L
q

boundedness of metaplectic operators, which play a significant role in harmonic analysis. We demonstrate that metaplectic operators are bounded on Lebesgue spaces if and only if their symplectic projection is either free or lower block triangular. As a byproduct, we identify metaplectic operators that serve as homeomorphisms of $$L^p$$

L
p

spaces. To achieve this, we leverage a parametrization of the symplectic group by Dopico and Johnson. We use our findings to provide boundedness results within $$L^p$$

L
p

spaces for pseudodifferential operators with symbols in Lebesgue spaces, and quantized by means of metaplectic operators. These quantizations consists of shift-invertible metaplectic Wigner distributions, which are essential to measure local phase-space concentration of signals. Using the factorization by Dopico and Johnson, we infer a decomposition law for metaplectic operators on $$L^2({\mathbb {R}^{2d}})$$

L
2

(

R

2
d

)

in terms of shift-invertible metaplectic operators, establish the density of shift-invertible symplectic matrices in $$\mathop {\mathrm {{Sp}}}\limits (2d,\mathbb {R})$$

Sp
(
2
d
,
R
)

, and prove that the lack of shift-invertibility prevents metaplectic Wigner distributions to define the so-called modulation spaces $$M^p(\mathbb {R}^d)$$

M
p

(

R

d

)

.
Management venöser Aneurysmen und deren gefäßchirurgische Therapiemöglichkeiten
Authors: Barth U. , Stojkova M. , Meyer F. , Halloul Z.
Published: November 2024

Einleitung

Venöse Aneurysmen bilden in der Gefäßchirurgie eine seltene Entität, die meist in Einzelfallserien und daraus generierten Metaanalysen beschrieben wird. Die Behandlungskonzepte sind vielfältig, hervorgehoben wird die operative Therapie wegen des Thromboserisikos und des Risikos für Lungenembolien. Uneinigkeit besteht hinsichtlich der postoperativen Notwendigkeit und Dauer der Antikoagulation.

Methode

Serie einer konsekutiven Patientenkohorte mit venösem Aneurysma der letzten 18 Jahre einer Gefäßchirurgie der hochspezialisierten Versorgung mit zentrumsgleichen Strukturen inklusive einer Bewertung der eigenen Erfahrungen aus der täglichen gefäßchirurgischen Praxis im Lichte einer aktuellen Literaturauswahl zu möglichen und vor allem etablierten diagnosespezifischen Therapiekonzepten.

Ergebnisse

Zwischen 2005 und 2023 wurden insgesamt 11 Fälle venöser Aneurysmen bei Patienten im Alter von 30 bis 84 (Mittelwert: 52,5; Median: 50) Jahre(n) eruiert, wobei bei einem Patienten nach 2 Jahren ein Rezidiv operiert werden musste. Das Geschlechterverhältnis betrug 7:3 (m:w). Von der anatomischen Region war die V. poplitea mit 36,4 % am häufigsten betroffen, gefolgt von der V. jugularis interna und V. axillaris/subclavia mit je 18,2 %. Ein Aneurysma der V. cava inferior, der V. iliaca communis und V. cubiti media traten nur einmal auf. In 9 Fällen erfolgte eine operative Versorgung der Aneurysmen. Dabei kamen als Operationsmethoden eine i) tangentiale Resektion der Aneurysmawand und fortlaufende Raffungsnaht, ii) Resektion des Aneurysmas und Interposition einer 8‑mm-GORE-TEX®Vascular-Graft-Prothese (W.L. Gore, Putzbrunn, Deutschland), iii) Ligatur des Aneurysmas und iv) Ligatur mit anschließender Resektion des Aneurysmas zur operativ-technischen Anwendung.

Schlussfolgerung

Die Seltenheit des Auftretens der venösen Aneurysmen sollte Anlass geben, diese Fälle zentral zu registrieren und auszuwerten (ggf. bundesweites Register). Die chirurgische Behandlung ist meist unproblematisch und mit wenigen Komplikationen behaftet. Das Risiko von Lungenembolien scheint bei venösen Aneurysmen der Extremitäten, Beckenvenen und V. cava inferior deutlich erhöht zu sein, während venöse Aneurysmen im Kopf- und Halsbereich deutlich weniger dazu neigen. Die peri- und postoperative Antikoagulation hat sich an die Entwicklung der Antikoagulanzien angepasst zugunsten der Therapie mit direkten oralen Antikoagulanzien (DOAKs). Eine unmittelbar postoperative(s) „low-dose“-Heparinisierung und anschließendes therapeutisches Bridging mit einem niedermolekularen Heparin vor Einstellung auf ein ambulantisierfähiges Antikoagulans scheint die perioperative Phase bezüglich operationsbedingter, insbesondere thrombotischer Komplikationen (aber auch Blutung) nach eigener Erfahrung abzusichern.
Mixed FEM implementation of three-point bending of the beam with an edge crack within strain gradient elasticity theory
Authors: Chirkov Aleksandr Yu. , Nazarenko Lidiia , Altenbach Holm
Published: November 2024

This paper considers the problem of symmetrical three-point bending of a prismatic beam with an edge crack. The solution is obtained by the mixed finite element method within the simplified Toupin–Mindlin strain gradient elasticity theory. A mixed variational formulation of the boundary value problem for displacements–strains–stresses and their gradients is applied, simplifying the choice of approximating functions. The concept of energy balance is adopted to calculate the energy release rate with a virtual increase in crack length. The increment of the potential energy of an elastic body is determined by accounting for the strain and stress gradient contribution. Numerical calculations were performed using a quasi-uniform triangular mesh of the cross-type. The mesh refinement was applied in the vicinity of the crack tip, at the concentrated support, and the point of application of the transverse force, and uniform mesh partitioning was utilized in the rest of the beam. The fine-mesh analysis was carried out on the successively condensed meshes in the stress concentration domain for different values of the length scale parameter. The crack opening displacements and the distribution of strains and Cauchy stresses for various values of the length scale parameter are presented. An increase in this parameter increases the stiffness of the crack, which leads to a decrease in the crack opening displacements and a smooth closure of its faces at the crack tip. In addition, accounting for the scale parameter reduces the calculated values of strains and stresses near the crack tip. Based on the energy balance criterion, local fracture parameters such as the release rate of elastic energy at the crack tip and the stress intensity factor are determined for different values of the mesh step. The numerical calculations indicate the convergence of the obtained approximations. The main feature of solutions, which includes the strain gradient contribution, is the decrease in the values of the calculated parameters associated with the fracture energy compared to the classical elasticity theory.
Radiation-induced nanogel engineering based on pectin for pH-responsive rutin delivery for cancer treatment
Authors: El-Adl Khaled , Ghobashy Mohamed M. , Ismail Amel F. M. , El-morsy Ahmed , Shoman Nabil A.
Published: November 2024

This research investigates the formulation of a nanogel complex using pectin and poly(acrylic acid) (PAAc) to encapsulate rutin. The nanogel’s pH-responsive behavior and its potential as a targeted drug delivery platform are investigated. The gamma irradiation–induced crosslinking mechanism is elucidated, highlighting its role in creating a stable three-dimensional network structure within the polymer matrix. Fourier transform infrared spectroscopy analysis sheds light on the molecular interactions within rutin and the nanogel-rutin complex. The pH-responsive behavior of the nanogel is explored, showcasing its ability to release rutin selectively in response to pH variations and displaying high physical and chemical stability. Transmission electron microscopy imaging provides visual insights into nanogel morphology and interactions. The cumulative drug content from the nanogel was 86.14 ± 2.61%. The pH-dependent release profile of the nanogel was examined, demonstrating selective rutin release in response to varying pH levels. Cytotoxicity studies were conducted against four human cancer cell lines—HepG2, A549, MCF-7, and HCT-116 showing significant reductions in IC50 values, indicating enhanced therapeutic efficacy. Additionally, molecular docking studies revealed strong binding interactions of rutin with VEGFR-2 and EGFRT790M. Our nanogel compound 5 significantly reduced the IC50 values for HepG2, A549, MCF-7, and HCT-116 cells by 58.19%, 81.29%, 71.81%, and 67.16%, respectively. Furthermore, it lowered the IC50 values for VEGFR-2 and EGFRT790M by 29.66% and 68.18%, respectively.

Graphical Abstract