jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Amin Esfandiarpour | Damian Kalita | Z. Kozioł | Mikko J. Alava
Source: Scientific Reports (article, 2025-10-05)
Field: Materials Science — Materials Chemistry

Comparative study on radiation resistance of WTaCrV high-entropy alloy and tungsten in helium-containing conditions W and W-based high-entropy alloys are promising candidates for plasma-facing materials in fusion reactors. While irradiation studies on W have revealed a tendency for helium (He) bubble formation and radiation-induced defects, investigations of WTaCrV high-entropy alloy (HEA) have demonstrated superior radiation resistance, whether under He⁺ irradiation or heavy ion irradiation. To assess material performance under conditions relevant to fusion reactors-characterized by fast neutrons and gas production from transmutation reactions-complex irradiation environments need to be modeled. Using classical molecular dynamics simulations, we examined defect evolution in W and equimolar WTaCrV HEA with and without preexisting He atoms under overlapping displacement cascades up to 0.2 displacements per atom (dpa) at 300 K. In W, dislocation loops and large interstitial clusters formed readily, with increasing He content leading to higher dislocation densities and the formation of polygonal interstitial networks. In contrast, WTaCrV alloy exhibited strong resistance to formation of dislocation loops and large interstitial clusters but was more susceptible to bubble formation at higher He concentrations. Bubble growth was driven by helium trapping at vacancy sites and the coalescence of smaller bubbles. Larger bubbles remained stable against cascade overlap, limiting further growth by coalescence. Irradiation ; Alloy ; Tungsten ; Dislocation ; Bubble ; Helium ; Coalescence (physics) ; Radiation damage ; Cascade ; Liquid bubble Nuclear Materials and Properties ; Fusion materials and technologies ; High Entropy Alloys Studies
Authors: Mudasar Iqbal | Syed Tahseen Haider | Rana Saud Shoukat | Saif Ur Rehman | Khalid Mahmood | Santos Gràcia Villar | Luís Alonso Dzul López | Imran Ashraf
Source: Journal of Food Quality (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Canned Apple Fruit Freshness Detection Using Hybrid Convolutional Neural Network and Transfer Learning Fruits contain good nutrients such as protein and vitamins; therefore, fruits are usually used as complementary food ingredients. Apple fruit is one of the most important traditional table fruits in the temperate zone besides being the most commonly consumed fruit in the world. Apple’s freshness is a decisive characteristic of consumer choice. Consumption may increase if apples of satisfactory freshness and quality are provided to the consumers. Reduced freshness of canned apple fruit results in significant spoilage during storage and distribution, affecting both agricultural profitability and consumer satisfaction. Many approaches have been presented to predict apple fruit freshness; however, most of these studies suffer from low accuracy due to poor image quality and the unavailability of sufficient data. This study aims to grade the freshness level of canned apple fruits by combining digital image processing and machine learning techniques. The proposed technique involves data collection of apple fruit, image segmentation, and preprocessing, creating the neural network model, training the network model, and testing for apple freshness prediction. A dataset is collected for apple fruit images for fresh, semifresh, and rotten classes, which is further augmented for more images. We extensively evaluated the performance of the proposed convolutional neural network–transfer learning (CNN‐TL)–based technique. For performance evaluation, ResNet, GoogleNet, AlexNet, VGG, MobileNetV2, and InceptionV3 are also utilized due to their superior performance reported in the existing literature. The experimental results indicate the superior performance of the proposed approach with a 98% accuracy on the original dataset, which is better than other deep learning models. The model secures a 97% accuracy on the augmented dataset. Cross‐validation results report a 97.71% accuracy using five folds. Furthermore, a comparison with existing state‐of‐the‐art approaches shows that the proposed approach has better results for apple freshness classification. Convolutional neural network ; Transfer of learning ; Computer science ; Food science ; Artificial intelligence ; Chemistry Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Advanced Chemical Sensor Technologies
Authors: Qisan Ma | Saniya Salathia | Maria Rosa Gigliobianco | Cristina Casadidio | Piera Di Martino | Roberta Censi
Source: Pharmaceutics (review, 2025-05-26)
Field: Materials Science — Biomaterials

Recent Insights into the Potential and Challenges of Sericin as a Drug Delivery Platform for Multiple Biomedical Applications Sericin, a glycoprotein derived from silk cocoons, has gained significant attention as a versatile biomaterial for drug delivery due to its biocompatibility, biodegradability, and amphipathic nature. This review explores recent advancements in sericin-based drug delivery systems across three key therapeutic domains: antimicrobial applications, anticancer treatments, and neurodegenerative diseases. Various fabrication techniques, including nanoparticles, hydrogels, and microneedles, have been investigated to optimize drug encapsulation, targeted release, and bioavailability. While sericin holds great promise for overcoming challenges associated with synthetic polymers, issues such as molecular variability, formulation stability, and regulatory considerations remain critical hurdles. Future research should focus on optimizing sericin extraction methods, enhancing structural stability, and integrating it with cutting-edge biomedical technologies to maximize its therapeutic efficacy. Sericin ; Drug delivery ; Biocompatibility ; Nanotechnology ; Self-healing hydrogels ; Drug ; Materials science ; Pharmacology ; SILK ; Medicine Silk-based biomaterials and applications ; Biochemical and Structural Characterization ; Antimicrobial Peptides and Activities
Authors: Marcela Gašparová | Zita Tokárová
Source: International Journal of Environmental Science and Technology (article, 2025-01-06)
Field: Chemistry — Spectroscopy

Low-field nuclear magnetic resonance as an environmentally benign and energy saving analytical tool in organic laboratories Abstract Nuclear magnetic resonance (NMR) is of vital importance for chemical structure characterization. Over the last decade, low-field NMR spectroscopy (LF-NMR) has forced noticeable growth in chemical analysis and quality control processes. Benchtop (also known as table-top or compact) NMR instruments are small and compact, offering the benefit of being locatable on a table or in a fume-hood. Most importantly, as they employ the spectroscopic-grade permanent magnets processing at room temperature, the dependence on non-renewable natural resources (helium and nitrogen) for cryogenic cooling is avoided. Although the quality of LF-NMR never reaches the level of data provided by high-field NMR (HF-NMR) instruments, the field is indeed trending and deserves attention when taking into account the advantages of the daily use possibility of working in an environmentally benign and cost and time saving mode. Herein, we highlight LF-NMR spectroscopy as profitable analytical tool for structural determination in an organic laboratory immediately upon synthesis. The accurate characterization by 1 H LF-NMR is presented on a set of compounds, 1 – 6, representing the products of an undergraduate laboratory course. The comparative proton LF-/ HF-NMR is presented for pharmaceuticals 7 , 8 synthesized de-novo during the advanced laboratory course. Finally, the sole LF-NMR has been successfully applied for 1 H and 2D ( 1 H- 1 H) COSY NMR experiments for structural characterization of azomethine 7 representing a compound of our research aims. Nuclear magnetic resonance spectroscopy ; Characterization (materials science) ; Proton NMR ; Chemistry ; Fluorine-19 NMR ; Spectroscopy ; Carbon-13 NMR satellite ; Carbon-13 NMR ; Nuclear magnetic resonance ; Nuclear engineering ; Analytical Chemistry (journal) ; Materials science ; Organic chemistry ; Nanotechnology ; Physics ; Engineering Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; NMR spectroscopy and applications
Authors: Jiangtao Wu | Ziming Yan | Zhe Hao | Yurong Gao | Xuan Ge | Jiali Xu | Lianjun Wang | Linfeng Ding
Source: Journal of the American Ceramic Society (article, 2025-02-12)
Field: Materials Science — Ceramics and Composites

Property–structure evolution in alkali‐free boroaluminosilicate glass via B <sub>2</sub> O <sub>3</sub> substitution for alkaline earth oxides Abstract Alkali‐free boroaluminosilicate glass (AFBG) is widely utilized in electronic display panels and glass fibers due to its superior mechanical properties and thermal stability. The growing demand for high‐performance materials capable of withstanding extreme conditions has propelled the development of AFBG. To this end, understanding the relationship between composition, structure, and properties at the atomic level is essential. This study investigates the effects of substituting B 2 O 3 for alkaline earth metal oxides (RO) on the properties and structural variations of AFBG using a combination of experimental techniques alongside molecular dynamics simulations. The results indicate that the substitution of B 2 O 3 with RO leads to an increase in [AlO 5 ] and [BO 3 ] units, resulting in an enhanced polymerized yet more open structure. This structural change is accompanied by a decrease in the coefficient of thermal expansion and glass transition temperature ( T g ). Simultaneously, the reduced content of [AlO 4 ] and [BO 4 ] units weakens the overall glass network rigidity, leading to observed declines in elastic modulus and nanohardness. Notably, the changes in local coordination environment around Al dominates the overall structural and property variations. These findings provide atomic‐scale insights into the structural mechanisms governing the behavior of AFBG. Alkaline earth metal ; Alkali metal ; Substitution (logic) ; Property (philosophy) ; Mineralogy ; Chemistry ; Materials science ; Earth (classical element) ; Inorganic chemistry ; Chemical engineering ; Physics ; Organic chemistry ; Computer science ; Engineering Glass properties and applications ; Nuclear materials and radiation effects ; Microwave Dielectric Ceramics Synthesis
Authors: Ivo Leito | Ivari Kaljurand | Mare Piirsalu | Sofja Tshepelevitsh | Jonathan W. Zheng | Martı́ Rosés | J. Gál
Source: Pure and Applied Chemistry (article, 2025-08-18)
Field: Chemistry — Spectroscopy

Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report) Abstract This compilation includes more than 9000 p K a values determined in seven dipolar non-hydrogen-bond-donor solvents {dimethyl sulfoxide, acetonitrile, N,N -dimethylformamide, pyridine, acetone, 4-methyl-1,3-dioxolan-2-one (propylene carbonate), oxolane (tetrahydrofuran)} for close to 5000 acids collected from around 800 original works published during the last 60 years. The data have been critically evaluated on the basis of defined quality criteria and depending on situation, kept as they were originally published, marked as doubtful/unreliable (around 2700 values) or corrected (around 2400 values). To enable automated processing and mining, the data are presented as a set of spreadsheets, together with structural codes (SMILES and InChI strings), compound class qualifiers, and comments. The document contains also comprehensive educational background information on the acid-base processes in non-aqueous media, as well as brief descriptions of the main measurement methods, with focus on the reliability of the data and sources of uncertainty. The full dataset is available at the permanent address https://doi.org/10.5281/zenodo.12608876 . Chemistry ; Chemical nomenclature ; Hydrogen bond ; Computational chemistry ; Dissociation (chemistry) ; Dipole ; Dissociation constant ; Physical chemistry ; Organic chemistry ; Molecule Analytical Chemistry and Chromatography ; Inorganic and Organometallic Chemistry ; Various Chemistry Research Topics
Authors: Wei-Ming Yin | Ben Dang | Shiwei Guo | Min Sun | Yuan‐Ru Guo | Shouxin Liu | Shujun Li | Jian Li | Tony D. James | Zhijun Chen
Source: Nature Communications (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

Up-recycling of waste wood into value-added room temperature phosphorescent materials Up-recycling waste wood as a source for producing materials is crucial for sustainability. Here, we discovered that in situ thermal curing of melamine-formaldehyde resin (MF) with natural wood enhanced its room temperature phosphorescence (RTP) performance. This enhancement is due to the interaction of MF with the components in wood during the in situ thermal curing process, both covalently and non-covalently, promoting RTP emission of holocellulose and lignin in natural wood. With this discovery, we converted waste wood into RTP materials (R-wood@MF) with a lifetime of 332.5 ms at 530 nm via thermal curing of MF in the presence of recycled wood sources. Moreover, due to the robust interaction between MF and wood, the obtained R-wood@MF exhibited water- and organic solvent-tolerant green RTP emission. As a demonstration of the application, R-wood@MF was employed as an anti-counterfeiting glue and multifunctional optical films. Phosphorescence ; Waste management ; Materials science ; Value (mathematics) ; Environmental science ; Computer science ; Engineering ; Physics Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications ; Organic Light-Emitting Diodes Research
Authors: Bohdan Trembach | Illia Trembach | Aleksandr Grin | Наталия Макаренко | Olha Babуch | S. A. Knyazev | Yuliia Musairova | Michal Krbaťa | Oleksii Balenko | Oleksandr M. Vorobiov | Anatoliy Panchenko
Source: Preprints.org (preprint, 2025-05-06)
Field: Materials Science — Materials Chemistry

Study of the Effects of Hardfacing Modes Carried Out by Fcaw-S with Exothermic Addition of MnO2-Al on Non-Metallic Inclusions, Grain Size, Microstructure and Mechanical Properties This paper investigates for the first time self-shielded flux-cored wires with an exothermic MnO2-Al addition and the effect of hardfacing modes on the deposited alloy of the FeCMn system. Additionally, the paper proposes a new experimental research methodology using an orthogonal experimental design with nine experiments and three levels. At the first stage, it is proposed to use the Taguchi plan (L9) method to find the most significant variables. At the second stage, for the development of a mathematical model and optimization, a factorial design is recommended. The studied parameters of the hardfacing mode were: travel speed (TS), set voltage on the power source (Uset), contact tip to work distance (CTWD), and wire feed speed (WFS). The following parameters were studied: welding thermal cycle parameters, microstructure, grain size, non-metallic inclusions, and mechanical properties. The results of the analysis showed that the listed parameters of the hardfacing modes have a different effect on the characteristics of the hardfacing process with self-shielded flux-cored wire with an exothermic addition in the filler. It was determined that for flux-cored wires with an exothermic addition, the size of the deposited metal grain size is most affected by the contact tip to work distance CTWD, to a lesser extent by the travel speed TS and the WFS wire feed speed. The research results showed that the travel speed (TS) had the main influence on the thermal cycle parameters (heat input, cooling time) and hardness. The analysis of the deposited metal samples showed that an increase in the travel speed had a negative impact on the number of non-metallic inclusions (NMIs) in the deposited metal. While the size of NMIs was influenced by the wire feed speed and the set voltage on the power source. Microstructure ; Exothermic reaction ; Materials science ; Metallurgy ; Hardfacing ; Grain size ; Metal ; Chemistry Metal Alloys Wear and Properties ; Advanced materials and composites ; Powder Metallurgy Techniques and Materials
Authors: Gregory D. Bowden | Marius Müller | Matthias M. Herth | Melanie S. Sanford | Peter J. H. Scott
Source: npj Imaging (review, 2025-06-10)
Field: Chemistry — Inorganic Chemistry

Copper-mediated radiochemistry: historical impact, current trends, and future possibilities Modern approaches to copper-mediated radiolabeling have proven an important addition to the radiochemical toolbox. Radiopharmaceuticals prepared using this methodology have been translated from preclinical PET studies into clinical trials, and it has been adapted for radionuclides beyond fluorine-18, enabling theranostic applications. The methodology is also beginning to benefit from AI-assisted radiochemistry development. This perspective discusses the history, state-of-the-art, and potential future impact of copper-mediated radiochemistry on radiopharmaceutical development. Current (fluid) ; Copper ; Radiochemistry ; Environmental science ; Engineering physics ; Chemistry ; Materials science ; Engineering ; Metallurgy ; Electrical engineering Radioactive element chemistry and processing ; Radiopharmaceutical Chemistry and Applications ; Chemical Reactions and Isotopes
Authors: Shun Wang | Chaojie Liu | Yongyang Zhu
Source: Advanced Energy and Sustainability Research (review, 2025-01-31)
Field: Materials Science — Materials Chemistry

Boosting Ambient Hydrogen Storage in Graphene via Structural and Functional Designs: A Review Graphene with a large specific surface area, excellent mechanical flexibility, and chemical adjustability is a promising medium for reversible hydrogen storage. The hydrogen adsorption capacity predicted for graphene under ideal conditions of low temperature and high pressure reaches 6.6 wt%, but the practical capacity at ambient conditions is far away from the theoretical value, mainly blamed on the weak Van der Waals interaction between hydrogen and graphene. In this case, strategies including structural engineering and functional modification have been widely adopted to create more adsorption active sites for hydrogen molecules and enhance their binding strength. Herein, the sustainable progress for enhancing the ambient hydrogen storage ability of graphene from both structural and functional perspectives is reviewed, with their synergy especially focused. Moreover, each strategy is further classified and discussed based on the difference of specific action mechanisms, with representative works introduced, aiming to presenting a clear and comprehensive development venation to the reader. Lastly, future research directions for developing advanced graphene‐based hydrogen storage systems are proposed. Boosting (machine learning) ; Graphene ; Hydrogen storage ; Materials science ; Nanotechnology ; Computer science ; Artificial intelligence ; Composite material Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Advancements in Battery Materials
Authors: Ulises Alvarado | Jhon Tacuri | Alejandro Coloma | Edgar Gallegos Rojas | Herbert Callo | Cristina Valencia‐Sullca | Nancy Curasi Rafael | M. Castillo
Source: Dairy (article, 2025-08-01)
Field: Chemistry — Analytical Chemistry

Development of a Hybrid System Based on the CIELAB Colour Space and Artificial Neural Networks for Monitoring pH and Acidity During Yogurt Fermentation Monitoring pH and acidity during yoghurt fermentation is essential for product quality and process efficiency. Conventional measurement methods, however, are invasive and labour-intensive. This study developed artificial neural network (ANN) models to predict pH and titratable acidity during yoghurt fermentation using CIELAB colour parameters (L, a*, b*). Reconstituted milk powder with 12% total solids was prepared with varying protein levels (4.2–4.8%), inoculum concentrations (1–3%), and fermentation temperatures (36–44 °C). Data were collected every 10 min until pH 4.6 was reached. Forty models were trained for each output variable, using 90% of the data for training and 10% for validation. The first two phases of the fermentation process were clearly distinguishable, lasting between 4.5 and 7 h and exceeding 0.6% lactic acid in all treatments evaluated. The best pH model used two hidden layers with 28 neurons (R2 = 0.969; RMSE = 0.007), while the optimal acidity model had four hidden layers with 32 neurons (R2 = 0.868; RMSE = 0.002). The strong correlation between colour and physicochemical changes confirms the feasibility of this non-destructive approach. Integrating ANN models and colourimetry offers a practical solution for real-time monitoring, helping improve process control in industrial yoghurt production. Artificial neural network ; Fermentation ; Space (punctuation) ; Food science ; Computer science ; Artificial intelligence ; Process engineering ; Environmental science ; Chemistry ; Engineering ; Operating system Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Kostiantyn Shabelnyk | Alina Fominichenko | Oleksii Antypenko | Olexandr Gaponov | Svetlana D. Kopteva | Svitlana V. Shishkina | Олексій Воскобойнік | Sergiy I. Okovytyy | С. І. Коваленко | Valentyn Oksenych | Oleksandr Kamyshnyi
Source: Pharmaceuticals (article, 2025-01-11)
Field: Chemistry — Organic Chemistry

Antistaphylococcal Triazole-Based Molecular Hybrids: Design, Synthesis and Activity Obtained [2-(3-R-1<i>H</i>-[1,2,4]-triazol-5-yl)phenyl]amines reveal significant antistaphylococcal activity and deserve for further detailed study as effective antibacterial agents. ADME ; Combinatorial chemistry ; DNA gyrase ; Chemistry ; Ciprofloxacin ; Aniline ; Antibacterial activity ; Docking (animal) ; Triazole ; Molecule ; Stereochemistry ; Bacteria ; Antibiotics ; Biochemistry ; Escherichia coli ; Organic chemistry ; In vitro ; Biology ; Gene Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Click Chemistry and Applications