jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Camila A. Tavares | Eduardo F. Benedito | Taináh M. R. Santos | Rodrigo Mattos dos Santos | Teodorico C. Ramalho
Source: Biophysica (article, 2025-01-31)
Field: Chemistry — Inorganic Chemistry

Investigation of Interactions Between the Protein MPro and the Vanadium Complex VO(metf)2∙H2O: A Computational Approach for COVID-19 Treatment Since 2020, the attention of the scientific community has been focused on the overwhelming COVID-19 pandemic, the infectious disease caused by the coronavirus that has affected populations worldwide. The alarming number of deaths and the severity of the symptoms have driven studies aimed at combating this disease. One of the key components in the development of this disease is the protein MPro, responsible for the replication and transcription of the virus, making it an excellent biological target in research efforts seeking an effective treatment for the disease. Furthermore, studies have shown that vanadium complexes, such as bis(N′,N′-dimethylbiguanide)oxovanadium (IV), VO(metf)2∙H2O, exhibit highly promising effects for the treatment of COVID-19. This molecule contains a ligand known as metformin, which also holds a prominent place as a potential agent in the treatment of this disease due to its antiviral properties. Therefore, an investigation into the interactions between these two systems (MPro+Vanadium Complex and MPro+Metformin) is pertinent given the significance of these two molecules. Thus, computational studies such as molecular docking and classical molecular dynamics are considered advantageous, assisting in this comparative study, as well as providing a deeper understanding of the interactions that occur within each of them. Coronavirus disease 2019 (COVID-19) ; Computational biology ; Vanadium ; Disease ; Docking (animal) ; Infectious disease (medical specialty) ; Chemistry ; Biology ; Medicine Vanadium and Halogenation Chemistry ; Bioactive Compounds and Antitumor Agents ; Metal complexes synthesis and properties
Authors: A.K. Rai | Ludovic Grossard | Tristan Chabrol | François Reynaud | Mathieu Chauvet | Florent Bassignot | Rodolphe Krawczyk
Source:  (preprint, 2025-07-30)
Field: Chemistry — Spectroscopy

Cryoless MIR Spectroscopy via Pump Wavelength scanning using PPLN Ridge Waveguide Upconversion This article presents a novel room-temperature Mid-Wave Infrared spectroscopy (MWIR) technique utilizing upconversion in a 2cm-long PPLN ridge waveguide. Addressing limitations of costly, cryo-dependent FTIR, our "non-linear spectrometer" samples MWIR spectra by sweeping a low-power, continuous wave monochromatic pump laser, enabling detection with sensitive silicon detectors. Experimental validation with a channelled spectrum demonstrated accurate thermal source spectral modulation recovery, showing a 2% relative error. This robust approach offers a promising pathway for miniaturized, practical MIR spectroscopic tools. Photon upconversion ; Materials science ; Ridge ; Spectroscopy ; Wavelength ; Optics ; Lithium niobate ; Optoelectronics ; Waveguide ; Physics ; Geology ; Luminescence Spectroscopy and Laser Applications
Authors: Tadeja Penko | Polona Dobnik Dubrovski
Source: Textiles (article, 2025-09-24)
Field: Materials Science — Polymers and Plastics

The Influence of Woven Fabric Geometry on Its Surface-Mechanical Properties This study presents the influence of the type of weave and relative fabric density on surface roughness and the coefficient of friction in raw cotton woven fabrics. Relative fabric density, which represents how full a fabric is compared to the maximum packing density allowed by its weave, provides a more accurate basis for comparison than absolute fabric density. Analysis revealed that both the type of weave and relative fabric density have a statistically significant effect on surface roughness, while neither factor significantly impacts the coefficient of friction. Notably, increasing relative fabric density consistently reduces surface roughness in plain, 2/2 twill, and, to some extent, 5-end satin fabrics, with plain fabrics showing the highest roughness overall. At high densities, 2/2 twill fabrics exhibit greater structural stability, yielding smoother surfaces than 5-end satin fabrics, reversing trends detected at lower densities. Furthermore, the relationship between surface roughness and friction was decoupled in plain and 2/2 twill fabrics—specifically, increased density leads to smoother surfaces and higher friction. 5-end satin fabrics were unique in showing a simultaneous reduction in both surface-mechanical properties as fabric density increased. These findings highlight that relative fabric density is a critical parameter for engineering fabrics with tailored performance properties. Relative density ; Woven fabric ; Surface roughness ; Surface finish ; Fabric structure ; Surface (topology) ; Aspect ratio (aeronautics) Textile materials and evaluations ; Additive Manufacturing and 3D Printing Technologies ; Mechanical Behavior of Composites
Authors: Hashem Sarafdokht | Ahmad Reza Rabbani | Morteza Asemani
Source: Scientific Reports (article, 2025-12-30)
Field: Chemistry — Analytical Chemistry

A novel multidisciplinary approach for crude oil classification based on structural characteristics of asphaltenes Crude oil is a complex mixture of various chemical components, and each crude oil may behave differently during production, transportation, storage, and refining. The typical approach to treating crude oils produced from different wells or oil fields is to classify them into distinct groups and treat each group similarly. However, traditional methods of crude oil classification focus on particular characteristics and ignore others. Hence, a multidisciplinary approach is necessary to benefit both upstream and downstream industries. Employing the structural characteristics of asphaltenes to classify crude oils is the most effective solution. This study introduces an innovative chemometric method for the first time, integrating the Modified Moving Window Correlation Coefficient (MMWCC), Multidimensional Scaling (MDS), and Hierarchical Cluster Analysis (HCA) techniques. This approach enabled a robust and comprehensive classification of 93 crude oil samples from the Asmari reservoir, spanning 21 different oil fields in the Dezful Embayment, Southwest Iran. By analyzing the FTIR spectra of asphaltenes, a dissimilarity matrix was constructed using the MMWCC method. Subsequently, MDS was employed to visualize these dissimilarities in a 2D and 3D space. Finally, HCA was utilized to cluster the samples into distinct groups based on Euclidean distance in the 3D space. This approach optimizes the clustering threshold by considering the spatial proximity of samples. The proposed method successfully classified the Asmari reservoir crude oils into nine distinct groups, providing insights into their asphaltene origins. Complementary analyses, including XRD and ICP-OES, further validated the defined oil groups. This novel approach offers an efficient, straightforward, cost-effective, and multidisciplinary solution for crude oil classification, providing valuable information for both upstream and downstream industries. Asphaltene ; Crude oil ; Multidimensional scaling ; Hierarchical clustering ; Multidisciplinary approach ; Cluster analysis ; Pattern recognition (psychology) ; Medoid Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Aman Upaganlawar | Geeta Keshav Shinde | Snehal Kadam | Shivani Kale | Manoj Mahajan | Chandrashekhar Upasani
Source: IP Archives of Cytology and Histopathology Research (article, 2025-07-15)
Field: Chemistry — Organic Chemistry

Balancing oxidative stress: Antioxidants as Allies and adversaries in cancer treatment Balancing oxidative stress: Antioxidants as Allies and adversaries in cancer treatment - ACHR- Print ISSN No: - 2581-5725 Online ISSN No:- 2456-9267 Article DOI No:- 10.18231/j.achr.2025.014, IP Archives of Cytology and Histopathology Research-IP Arch Cytol Histopathol Res Oxidative stress ; Cancer ; Political science ; Stress (linguistics) ; Medicine ; Internal medicine ; Philosophy ; Linguistics Free Radicals and Antioxidants ; Glutathione Transferases and Polymorphisms
Authors: Nairobi Cletus Madawa | E. Amula | Promise Mebine
Source: Global Journal of Engineering and Technology Advances (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Development of Predictive Mathematical Model using Scent Leaf, Cassava Leaf and Neem Leaf Extracts as Corrosion Inhibitors on Mild Steel in Seawater and Sodium Chloride Environments Mathematical Model is a statistical tool used to evaluate the rate of corrosion on oil and gas pipeline and proffer corrosion inhibitor to mitigate corrosion on the material. Experimental values were utilized to achieve predictive values. The tool enables us to deduce values on the pipeline where experimental values are not available. Maple Software was the basic tool used to perform the analysis. Weight loss method was utilized to obtain the experimental values which were further applied to determine the predictive values by using Mean Square Error (MSE), Evaluation of Accuracy on Prediction, Multiple Absolute Errors (MAE), Multiple Regression Analysis (MRA) and Polynomial Equation. Green plant extracts like Scent Leaf (SL), Cassava Leaf (CL) and Neem Leaf (NL) extracts were served as corrosion inhibitors which were added to these corrosive environments, Seawater, SW and Sodium Chloride, NaCl. The Mild Steel C-1026 coupons were immersed in the various solutions for 100 days. The results obtained from the study on weight loss of Seawater and Sodium Chloride was 0.271 and 0.193. Then the Weight loss on MSE analysis show that Seawater had both experimental and predictive values as 0.48 and 0.048008474 with an error of 0.0008474, while Sodium Chloride had 0.32 and 0.32007343 with error of 0.0007343 respectively. The evaluation of accuracy on prediction, EAP of weight loss in Seawater had 0.48 and 0.48008474 with error of 0.0008474, and Sodium Chloride has 0.32 and 0.32007343 with error of 0.00007343. Deducing from the analysis, the errors obtained from the MSE and EAP were very minimal. Therefore, Mathematical model is ideal for the prediction of pipeline corrosion and maintenance. Corrosion ; Seawater ; Sodium ; Chloride ; Mean squared error ; Chlorine ; Linear regression ; Mean squared prediction error Material Selection and Properties
Authors: Zirui Yu | Dongqing Zhou | Shanshan Li | Huan Yuan | Yuanlu Xiong | Guoqiang Luo | Qiang Shen
Source: Research Square (preprint, 2025-07-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Blended and Layered Configurations: Tuning High and Low Frequency Broadband Absorption in Magnetic-Electro Coupling Composites Foam Consisting with Carbonyl iron flaky and Carbon nanotube Materials science ; Broadband ; Composite material ; Coupling (piping) ; Carbonyl iron ; Carbon nanotube ; Absorption (acoustics) ; Optics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Сергій Вікторович Сагін | Oleksiy Kuropyatnyk | Dušan Rusnák
Source: Technology audit and production reserves (article, 2025-08-30)
Field: Materials Science — General Materials Science

Improvement of the process of cleaning exhaust gases of marine diesels from sulfur oxides The object research is the process of cleaning exhaust gases of marine diesel engines from sulfur oxides, which is associated with the need to fulfill the requirements of Annex VI MARPOL. The research results on reducing emissions of sulfur oxides with exhaust gases of marine diesel engines by additional fuel treatment are presented. It is determined that during the operation of marine diesel engines, it is mandatory to ensure their environmental performance in terms of emissions of harmful substances, including sulfur oxides. Scrubber cleaning is considered as a method that ensures the cleaning of exhaust gases from sulfur-containing components. At the same time, additional fuel treatment using its ultrasonic irradiation is proposed. The results of research carried out on a Bulk Carrier class vessel with deadweight of 82,000 tons are presented. The ship's power plant included the main engine STX-MAN B&amp;W 6S60ME-C and three auxiliary diesel generators Yanmar 6EY18ALW2, the exhaust gases of which were subjected to scrubber cleaning. At the same time, ultrasonic fuel treatment was additionally used in the diesel fuel preparation system. For various operating modes of the ship's power plant, it was found that the relative reduction in emissions of harmful substances when using additional ultrasonic fuel treatment is: for sulfur dioxide SO2 emissions 12.24–24.12%; for the ratio of sulfur dioxide emissions to carbon dioxide emissions SO2/СO2 10.56–22.54%. It is noted that the use of additional ultrasonic treatment is more effective when ships are inside special ecological areas, i. e. in coastal waters. Ultrasonic fuel treatment is possible for any types of liquid marine fuel, regardless of its viscosity, density and component composition. Sulfur ; Exhaust gas ; Waste management ; Process (computing) ; Environmental science ; Chemistry ; Materials science ; Metallurgy ; Engineering ; Computer science Material Properties and Applications ; Industrial Gas Emission Control ; Material Science and Thermodynamics
Authors: Jinxia Liu | Q.J. Zhang | Zhe Jin | Feng Li | Yan Shi | Hong Men
Source: Sensors and Materials (article, 2025-01-31)
Field: Chemistry — Analytical Chemistry

Hyperspectral Information Detection and Global-view Net for Enhanced Classification of Mold Stages in Cigarette Tobacco The quality and flavor of tobacco are of paramount importance, and mold can significantly degrade these attributes.To address this issue, we utilize hyperspectral technology to capture the spectral information of cigarette tobacco across three distinct mold stages: nonmoldy, nearmoldy, and moldy.We introduce a novel global-view (GV) attention mechanism, which leverages both 3 3 local spatial convolution and global attention to integrate global features effectively.Subsequently, the GV-Net model is designed and implemented for the classification of tobacco mold levels.The model achieves an accuracy of 94.39%, precision of 95.02%, recall of 95.42%, and F1 score of 0.9516.These metrics surpass those of multiple existing attention mechanisms, demonstrating our model's superior generalization capabilities.The findings of this study not only facilitate the rapid detection and management of mold in tobacco by manufacturers but also help maintain product quality and consumer trust, underscoring our model's significant practical value and application potential. Hyperspectral imaging ; Mold ; Remote sensing ; Computer science ; Artificial intelligence ; Biology ; Geography ; Botany Spectroscopy and Chemometric Analyses
Authors: Ali Afzal | Talha Salman | Hafsa Jamshaid | Rajesh Mishra | Miroslav Müller
Source: Scientific Reports (article, 2025-05-20)
Field: Materials Science — Polymers and Plastics

Statistical modelling and optimization of thermophysiological and tactile comfort properties of sports socks The thermo-physiological and tactile properties of socks were analysed by using hybrid yarns which were made by Polyethylene (PE) fibre with different fibres in variable ratios, using full-factorial experimental design. Socks samples were designed using hybrid yarns made with three blend ratios of polyethylene filament with cotton (Co), polyester (PET), polypropylene (PP), modal (Mo) and viscose (Vis) spun yarns. Statistical analysis was carried out according to response surface regression analysis (RSM). Among various analytical tools, RSM is adopted for prediction of multiple responses and response optimizer (RO) was used to optimize the thermo-physiological and tactile comfort i.e. softness and smoothness properties of socks by using the desirability function approach. It was inferred that the combination of cotton with polyethylene was most influencing for thermal conductivity and softness properties. Experimental validation confirmed that predicted variables can be used to design knitted socks fabric with desired thermo-physiological and tactile comfort properties. SOCKS ; Computer science Textile materials and evaluations ; Thermoregulation and physiological responses ; Ergonomics and Musculoskeletal Disorders
Authors: Carmen González | Karla Juárez‐Moreno
Source: Mundo Nano Revista Interdisciplinaria en Nanociencia y Nanotecnología (article, 2025-12-02)
Field: Materials Science — Materials Chemistry

Avances en el estudio toxicológico de los nanomateriales. Parte I Durante los últimos años, el estudio fino de las propiedades de los nanomateriales (NMs) ha transformado la forma de abordar la ciencia de los materiales. Esto ha impactado en todas las áreas del conocimiento, con aplicaciones importantes en biomedicina, energía y medio ambiente. Sin embargo, además de los beneficios conferidos por estos NMs, la comprensión de sus efectos adversos y sus mecanismos de acción en diversos organismos y ecosistemas ha llevado al surgimiento de un concepto emergente: la nanotoxicología. Esta disciplina busca descifrar las interacciones moleculares, celulares, tisulares y orgánicas entre un NM y las estructuras biológicas de los organismos. También estudia cómo estos afectan la fisiología de los organismos y el medio ambiente. Context (archaeology) ; Human culture Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Thallium and Germanium Studies
Authors: Nurul Ulfah | Yosef Adicita | Nugroho Pratomo Ariyanto | Roza Puspita | Nurul Laili Arifin | Andri Wibowo | Rama Dani Eka Putra
Source: Journal of Engineering Science and Technology Management (JES-TM) (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Static Stress Simulation Analysis of Skid Frame of Portable Open Waste Container Using FEA Method on SolidWorks Portable open waste container is a traditional waste transport tool that is still widely used in various places. Skid frame is an important component in the construction of portable open waste container that serves to withstand static and dynamic loads during waste transport. Therefore, it is necessary to analyse the strength of the skid frame structure to ensure the design is able to withstand the given load. This research aims to analyse the stress distribution, deformation, and safety factor of the portable open waste container skid frame using the Finite Element Analysis method in Solidworks software. The analysis results show that the maximum stress that occurs in the skid frame is 249.921 MPa which almost reaches the yield stress of ASTM A36 steel material, which is 250 MPa, with a maximum deformation of 20.544 mm, and a minimum safety factor of 0.6. Based on these results, it can be concluded that the skid frame design needs to be optimised to improve the durability of the structure and safety during operation Skid (aerodynamics) ; Finite element method ; Frame (networking) ; Durability ; Container (type theory) ; Static analysis Material Selection and Properties ; Geotechnical and construction materials studies ; Mechanical Failure Analysis and Simulation
Authors: Abiodun Kilani | Bolanle Deborah Ikotun | Rasheed Abdulwahab | Ademilade Olubambi
Source: Discover Applied Sciences (article, 2025-09-01)
Field: Materials Science — Polymers and Plastics

A review on the structural performance of sustainable composite construction materials incorporating locust bean and mango wastes Abstract The huge emission of carbon dioxide (CO 2 ) and other greenhouse gases (GHGs) from cement industries yearly contribute to the high rate of global warming. Also, the wrong disposal of agricultural residues such as locust bean and mango waste (MW and LBW) has resulted in tremendous environmental problems such as air pollution and compromising available land for useful purposes. This study presents the reinforcing potential of LBW and MW in concrete through the review of previous research. The review shows that LBW and MW are rich in pozzolans up to 77.31 and 78.815%. The incorporation of 30% pod ash (PA) obtained from LBW in concrete accelerates the final and initial setting times of the concrete by 39.7 and 66.8% while 50% of Mango Seed Ash (MSA) increased the concrete’s water absorption by 11.1%. In addition, 0–25% of LBW and MW is good for the production of light—normal weight concrete with density range value of 1596–2567.41 kg/m 3 . Furthermore, the concrete’s compressive strengths drastically reduced by 10–84% and 2.17–13.04% at incorporation of 5–50% of LBW ash and 2–8% of mango leave ash (MLA) respectively. Also, the incorporation of 10% of LBPA and 2–8% of MLA reduced the concrete’s flexural strengths by 4.6% and 4.31–14.061% respectively. The incorporation of 6% MLA and 10% LBPA increased the tensile strength of mortar by 9.36 and 2.79%, respectively. In another context, blending eggshells with LBPA and incorporation of Mango seed fibre (MSF) increased the flexural strength of LBPA and modulus of elasticity of MSF in concrete and composite by 4.68 and 36% respectively. Therefore, it can be concluded that LBW and MW poorly reinforced the structural properties of concrete. It is recommended to blend the two wastes with other pozzolan—rich materials such as eggshell to improve their performance in concrete. This is required for future research and industrial practice. Locust ; Composite number ; Materials science ; Engineering ; Construction engineering ; Architectural engineering ; Environmental science ; Composite material ; Biology ; Botany Natural Fiber Reinforced Composites ; Innovations in Concrete and Construction Materials ; biodegradable polymer synthesis and properties
Authors: Daisuke Kan | Y Hashimoto | Thanh Ngoc Pham | Lingling Xie | Yosuke Isoda | T. Matsushita | Yoshitada Morikawa | Yuichi Shimakawa
Source: Journal of the Ceramic Society of Japan (article, 2025-05-27)
Field: Materials Science — Materials Chemistry

Photoelectron holography characterization of protonated brownmillerite SrCoO&lt;sub&gt;2.5&lt;/sub&gt; epitaxial films We characterized protonated SrCoO 2.5 epitaxial films by the photoelectron holography technique.We found that photoelectron holography patterns change due to cation displacements induced by electrochemical protonation.By simulating holography patterns based on structural models of the protonated SrCoO 2.5 using machine-learning enhanced global optimization and comparing them with the experimentally observed patterns, we evaluated hydrogen concentration and cation displacements in protonated SrCoO 2.5 films.Our results show that photoelectron holography is useful in characterizing protonation-induced changes in metal transition oxides. Brownmillerite ; Materials science ; Epitaxy ; Characterization (materials science) ; X-ray photoelectron spectroscopy ; Crystallography ; Mineralogy ; Analytical Chemistry (journal) ; Chemical engineering ; Nanotechnology ; Chemistry ; Environmental chemistry ; Perovskite (structure) X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques ; Magnetic and transport properties of perovskites and related materials