jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raja Kamarulzaman Raja Ibrahim | Dawood S. Abid
Source: Journal of Kufa for Chemical Sciences (article, 2025-01-06)
Field: Chemistry — Organic Chemistry

Synthesis of Modern Amides Thiazolidine Derived From L-Cysteine and Investigation of Their Biological Effects on Cancer Cells The study included the preparation and characterization of new compounds called thiazolidine-4-carboximaide in three main steps. In the first step, compound (R) was reacted from the reaction of cysteine ​​with different aromatic aldehydes. Then the compound (R)was reacted with acetic anhydride to prepare the compound (RA). The compound (RA) was reacted with the aromatic amine (phenyl hydrazine) and DCC,HOBT to obtain different amides-4-thiazolidine compounds. All compounds were diagnostic using organic description techniques, FT-IR,magnetic resonance spectroscopy, 1HNMR, and 13CNMR, mass spectroscopy, every the prepared Compounds gave perfect returns. and biological effect prepared compounds:]ML1 ,ML2, ,ML4,ML7 ML8,ML9 [ was studied against cancer cells for two types of cancer lines: human breast cancer line (MCF7) cells, women’s cervical cancer line (Hela), The biological effectiveness of the prepared compoundsML1,ML2, ML4 ML7,ML8 and ML9, was studied against cancer cells for two types of cancer lines, a Michigan cancer foundation (MCF7) and a female cervix carcinoma (Hela). The results of the inspection showed that the compounds ] ML1,ML2, ML4,ML8 ,ML9 [ had high efficacy against a mankind breast cancer cell line and a cell line. Cervical cancer and compound] ML7[ showed little activity on the two types of cancer cell lines. and calculated Inhibition percentage (% ) of prepared compounds effects a Michigan cancer foundation (MCF7) and a female cervix carcinoma (Hela). Thiazolidine ; Cysteine ; Cancer ; Chemistry ; Combinatorial chemistry ; Biochemistry ; Computational biology ; Stereochemistry ; Biology ; Genetics ; Enzyme Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Enzyme function and inhibition
Authors: Masanori Suzuki | Itaru Hasegawa | Takeshi Watanabe
Source: Journal of the American Ceramic Society (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Characterization of surface ionic arrangements of borate melts induced by structural relaxation Abstract Sodium borate is the main component of molten flux for copper alloy production. Both B 2 O 3 and Na 2 O are recognized as surface‐active species, but their roles in surface ionic coordination have not been clarified. Here, the surface ionic arrangements of sodium borate melts, where Na 2 O content is from 0 to 37.5 mol% and temperature is around 1273 K, are characterized by classical molecular dynamics simulation using a polarizable ion model (PIM‐MD), x‐ray absorption spectroscopy, and grazing‐incidence x‐ray scattering. The results are summarized below. For pure B 2 O 3 melt, the BO 3 triangles in the surface region preferentially form ring structures larger than 4.5 Å in diameter in the same plane by structural relaxation. For sodium borate melts, the BO 3 proportion among BO 3 and BO 4 polymorphs in the surface region is 40% higher than that in the bulk. The BO 3 and BO 4 polymorphs in the surface region form a large ring structure. These short‐ and medium‐range ionic rearrangements are found to be the main surface relaxation in borate melts. The estimated surface excess energy of pure B 2 O 3 melt is initially higher than 100 J m −2 , but it significantly decreases by the structural relaxation, resulting in less than 0.3 J m −2 in the equilibrium state. Boron ; Characterization (materials science) ; Ionic bonding ; Materials science ; Relaxation (psychology) ; Surface (topology) ; Chemical engineering ; Chemistry ; Mineralogy ; Chemical physics ; Nanotechnology ; Ion ; Geometry ; Organic chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Cultural Heritage Materials Analysis
Authors: Valeria Bragaglia | F. Arciprete | Simone Prili | Y. Takagaki | Antonio Massimiliano Mio | Riccardo Mazzarello | Jos E. Boschker | Raffaella Calarco
Source: Advanced Materials Interfaces (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

Atomic‐Scale Epitaxy for Tailoring Crystalline GeSbTe Alloys Into Bidimensional Phases ABSTRACT In this study, we establish an accurate growth diagram—describing the phase, composition, and atomic stacking of Ge‐Sb‐Te alloys (GST)—that can be used as a prediction tool for thin film deposition. This framework for epitaxy at the atomic scale allows for designing tailored crystalline GST phases with precise atomic layer stacking configurations. By leveraging insights into phase stability, we optimize growth conditions to achieve high‐quality, bidimensional GST structures of different compositions (Ge 2 Sb 2 Te 5 , Ge 3 Sb 2 Te 6, and Ge 1 Sb 2 Te 4 ) and phases (ordered‐cubic and trigonal). Moreover, we examine the influence of structural anisotropies and interface effects on the low‐temperature magneto‐transport properties. The orientational ordering of the vacancy layers and their evolution into van der Waals gaps alters the electrical conduction dramatically, plausibly also in the presence of the topological surface states and their coupling with the bulk states. In addition, we examine the reversible transition between two stable resistance states in a memory cell for the GST precisely tailored by the growth using Molecular Beam Epitaxy (MBE). Its textured structure favors low power consumption, making it a promising candidate for phase‐change memory technology. Stacking ; Molecular beam epitaxy ; van der Waals force ; Epitaxy ; Atomic units ; Vacancy defect ; Phase (matter) ; Thin film Phase-change materials and chalcogenides ; Topological Materials and Phenomena ; 2D Materials and Applications
Authors: Saifi Redha | Zeraibi Nourreddine | Gareche Mourad | Nait Amar Menad | Benamara Chahrazed
Source: International Journal of Applied Mechanics and Engineering (article, 2025-12-05)
Field: Materials Science — Biomaterials

Predictive modeling of permeability loss at high-barium formation using symbolic regression Mineral scaling is a common issue in oil recovery, causing severe formation damage and reduced permeability. This primarily results from chemical incompatibility between the injected and formation brines, which induces the precipitation of salts such as calcium carbonate, calcium sulfate, and barium sulfate. Accurate scale prediction is essential for managing operational risks and minimizing associated costs. in, this study, a symbolic regression technique based on evolutionary algorithms was employed to an explicit mathematical model linking permeability damage to key flow parameters. A scaling risk map was also produced to distinguish between scaling and non-scaling regions. A dataset of 431 literature-sourced permeability damage measurements was analyzed using variables such as temperature, pressure differential, Volume of injected water, initial permeability, fluid injection rate, and concentrations of major ionic constituents. For model validation, the dataset was partitioned into training (80%) and testing (20%) subsets. The model achieved strong predictive accuracy with an R^2of 0.99, showing excellent agreement with experimental observations. Compared to classical thermodynamics-based models, which often neglect kinetic factors, the proposed approach offers improved prediction and control strategies for scale formation during water flooding. This makes it especially valuable for operational planning and real-time decision-making. In summary, the model developed in this study presents significant practical benefits for researchers and engineers in both academic and industrial settings, enhancing the understanding and mitigation of mineral scaling under mixed salt conditions. Scaling ; Permeability (electromagnetism) ; Regression ; Regression analysis ; Linear regression ; Scale (ratio) ; Wellbore ; Symbolic regression Calcium Carbonate Crystallization and Inhibition ; Enhanced Oil Recovery Techniques ; Hydraulic Fracturing and Reservoir Analysis
Authors: A. A. Aksenov | V. V. Doroshenko | D. Strekalina | I. V. Bardin | E. V. Yakushko
Source: Non-ferrous Metals (article, 2025-06-30)
Field: Materials Science — General Materials Science

Investigation of the structure of Al – Ca – Mn alloy sheets coated by micro-arc oxidation method The article investigates the structure of sheets made from the Al &ndash; Ca &ndash; Mn aluminum alloy system, coated using the micro-arc oxidation (MAO) method. The alloy sheets with a composition of Al &ndash; 2.5%Ca &ndash; 1.5%Mn &ndash; 0.4%Fe &ndash;0.2%Si &ndash; 0.2%Cu &ndash; 0.8%Zn were produced through hot rolling and subsequently treated in a low-alkaline alkalinesilicate electrolyte. Scanning electron microscopy (SEM) and X-ray diffraction (XRD) methods were employed to assess the microstructure and phase composition during the study. The results revealed a high dispersion of the alloy structure with various phases present, such as Al4Ca and Al6(Mn, Fe). The sizes of the dispersed eutectic precipitates ranged from 1.5 to 5 micrometers. The thickness of the obtained MAO coatings was between 20 and 30 micrometers. The coating structure in the middle of the samples was uniform, without through porosity, although some isolated pores and cracks were observed. X-ray phase analysis indicated the presence of aluminum oxides in the coating, such as &alpha;-Al2O3 and &eta;-Al2O3. Additionally, other alloying elements like calcium, potassium, and sodium were noted. An important aspect was that the structure of the alloy near the coating remained stable, indicating good adhesion between the aluminum matrix and the coating. The authors emphasize the need for further research to optimize processes for producing strong and wear-resistant coatings, especially for applications in Arctic conditions. This work lays the groundwork for developing new structural materials with multifunctional coatings that could be beneficial in various industries, including automotive and shipbuilding. The work was carried out within the framework of the RNF project 23-79-00055 &ldquo;Creation of scientific bases for the development of new structural materials of reduced density with protective multifunctional ceramic-like coatings for use in transport systems of the Arctic region&rdquo; (coating, SEM, XRD) and at the expense of the grant named after P. L. Kapitsa of Moscow Polytechnic University, implemented within the framework of the program &ldquo;Priority 2030&rdquo; (melting, casting, deformation processing). The structure study was performed using the scientific equipment of the Research Chemical and Analytical Center of SIC Kurchatov Institute. Alloy ; Micro arc oxidation ; Materials science ; Metallurgy ; Arc (geometry) ; Analytical Chemistry (journal) ; Chemistry ; Environmental chemistry ; Magnesium alloy ; Mathematics ; Geometry Material Properties and Applications ; Metal and Thin Film Mechanics ; Metallurgical and Alloy Processes
Authors: Mehrab Mahdian | Tamás Stummer | Norman Sepsik | Ferenc Ender | Diána Balogh‐Weiser | Tamás Párdy
Source:  (preprint, 2025-05-07)
Field: Materials Science — Biomaterials

Towards controllable electrospinning: a systematic analysis of the effect of input parameters on nanofiber morphology Electrospinning is a versatile technique for producing nanofibers, with applications from biomedical engineering, through filtration, to energy storage. Despite its wide adoption, the reproducibility and scalability of electrospinning remain significa Electrospinning ; Nanofiber ; Morphology (biology) ; Materials science ; Nanotechnology ; Composite material ; Polymer ; Geology Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications ; Fuel Cells and Related Materials
Source: Malaysian Journal of Chemistry (article, 2025-06-13)
Field: Chemistry — Organic Chemistry

Unlocking Choline Dihydrogen Citrate as a New Potential Hydrogen Bond Acceptor Replacing Choline Chloride in Malonic Acid-Based Deep Eutectic Solvent Formulation The majority of deep eutectic solvents (DESs) are commonly synthesized utilising choline chloride (ChCl) as the hydrogen bond acceptor (HBA) due to its compatibility with a wide range of hydrogen bond donors (HBDs).However, depending solely on ChCl imposes constraints on the attainable properties suitable for specific industrial and research purposes.Therefore, choline dihydrogen citrate (ChDHCit) was chosen as new HBA to rival ChCl in the formulation of malonic acid (MA) based DESs.Note that the DESs were established at a mole ratio of 1:2 for further investigation of their physicochemical properties.FTIR-ATR analysis confirmed the formation of hydrogen bonds within both DES, with some significant C-O shifts observed in ChDHCit:MA.The complex anion C6H5O7 -in ChDHCit:MA caused more spectral shifts in FTIR compared to the anion Cl -in ChCl:MA.Thermal analysis by TGA proved that ChDHCit:MA is less chemically stable against decomposition with a Td value (227.85C)lower than that of ChCl:MA (305.26C)owing to their large anions.The high melting temperature (T m) of ChDHCit:MA compared to that of ChCl:MA is due to factors such as strong intermolecular forces or less-ordered crystal structures.The hydrogen bonds formation in the DES was confirmed by FTIR-ATR, DSC, and TGA analyses.ChDHCit:MA was found to be less acidic, more viscous, and less dense, with higher surface tension and lower ionic conductivity than ChCl:MA because of the less stable malonate anion, non-symmetrical size of the C6H5O7 -anion, and low ion mobility.In conclusion, the complex anions in HBA changed the physicochemical properties of DES. Choline chloride ; Malonic acid ; Deep eutectic solvent ; Chemistry ; Hydrogen bond ; Eutectic system ; Acceptor ; Chloride ; Solvent ; Choline ; Inorganic chemistry ; Organic chemistry ; Molecule ; Biochemistry ; Alloy Chemical Synthesis and Reactions ; Analytical Chemistry and Chromatography ; Inorganic and Organometallic Chemistry
Authors: Ala Abdullah Mutaafi | Husam Kareem Mohsin Al-Jothery | Mohammed Sameer Alsabah | Nurul Azhani Yunus | Zahraa Ali Hajool | Ali Samer Muhsan
Source: The Eurasia Proceedings of Science Technology Engineering and Mathematics (article, 2025-11-30)
Field: Materials Science — Materials Chemistry

Bibliometric Analysis on Smart Self-Healing Nanocoating for 316L Stainless Steel Biomedical Implants This study presents a bibliometric analysis of research on smart self-healing nanocoatings for 316L stainless steel biomedical implants between 2015 and 2025. The aim is to explore publication trends, identify leading contributors, and uncover gaps in knowledge within this emerging field. A total of 237 documents were collected from the Scopus database using a well-defined search strategy. Performance analysis and science mapping techniques were applied using VOSviewer, Bibliometrix, and supporting tools. The results show a consistent increase in publication volume, with a notable rise after 2020, suggesting growing interest in self-healing materials for biomedical applications. The most common document types are research articles (44.3%) and reviews (38%), with most publications falling under materials science, engineering, and chemistry. India and China lead in publication count, while countries like Canada and Australia demonstrate high average citation impact. Keywords like “corrosion,” “biocompatibility,” and “hydroxyapatite” dominate the field, while “self-healing” appears infrequently, indicating an underexplored area. Experimental focus remains largely on in vitro studies, with limited in vivo or simulation-based research. Most coatings are tested in lab settings, and only a few studies move toward biological or computational validations. This paper highlights the need for broader interdisciplinary efforts and deeper translation of lab findings into real biomedical applications. Scopus ; Bibliometrics ; Citation analysis ; Citation ; Web of science ; China Corrosion Behavior and Inhibition ; Polymer composites and self-healing ; Machine Learning in Materials Science
Authors: Steve Cabrel Teguia Kouam | Jean-Pierre Tchapet Njafa | Raoult Dabou Teukam | Patrick Mvoto Kongo | Jean-Pierre Nguenang | S. G. Nana Engo
Source: ArXiv.org (preprint, 2025-05-14)
Field: Chemistry — Organic Chemistry

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic semiconductor molecules. This work offers a systematic assessment of these computationally efficient quantum chemical methods and their accuracy-cost profiles when applied to a challenging class of systems, characterized, for instance, by extended $π$-conjugation, conformational flexibility, and sensitivity of properties to subtle structural changes. Two datasets are evaluated: a QM9-derived subset of small organic molecules and the Harvard Clean Energy Project (CEP) database of extended $π$-systems relevant to organic photovoltaics. Structural agreement is quantified using heavy-atom RMSD, equilibrium rotational constants, bond lengths, and angles, while electronic property prediction is assessed via HOMO-LUMO energy gaps. Computational efficiency is assessed via CPU time and scaling behavior. GFN1-xTB and GFN2-xTB demonstrate the highest structural fidelity, while GFN-FF offers an optimal balance between accuracy and speed, particularly for larger systems. The results indicate that GFN-based methods are suitable for high-throughput molecular screening of small organic semiconductors, with the choice of method depending on accuracy-cost trade-offs. The findings support the deployment of GFN approaches in computational pipelines for the discovery of organic electronics and materials, providing information on their strengths and limitations relative to established DFT methods. Benchmarking ; Organic semiconductor ; Organic solar cell ; Scaling ; Density functional theory ; Organic electronics ; Work (physics) ; Organic molecules ; Electronic structure Inorganic and Organometallic Chemistry ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: R. Vidhya | A. K. Das | M. Kamaraj
Source: Discover Chemical Engineering (article, 2025-10-14)
Field: Materials Science — Materials Chemistry

Phyto-assisted synthesis of ZnO nanoparticles using Ananas comosus peel extract: dual functionality in dye removal and cancer cell inhibition Pineapple (Ananas comosus) and its peels are known to contain large amounts of antioxidant molecules. The work focuses on the phyto-assisted synthesis of zinc oxide (ZnO) nanoparticles (NPs) using an aqueous extract of pineapple peels (PP-ZnO NPs). The synthesized ZnO NPs were characterized using Ultraviolet-visible diffuse reflectance spectroscopy (UV-DRS) with absorption peaks at 218.5 nm and 352.5 nm, confirming the presence of ZnO NPs. The X-ray diffraction (XRD) analysis confirms the successful phyto-assisted synthesis of ZnO NPs using pineapple peel extract. The diffraction pattern aligns with the hexagonal wurtzite structure of ZnO. The Fourier transform infrared (FTIR) peaks obtained at 1577 and 1409 cm− 1 confirm the involvement of the pineapple peel’s phytochemicals in the synthesis of ZnO NPs. The topographical analysis using Scanning Electron Microscope (SEM) revealed that the PP-ZnO NPs were irregular in shape with an average size of 86 nm. The potential of PP-ZnO NPs to degrade methylene blue (MB), an organic dye, was analysed. MB dye was degraded within 30 min, as confirmed by the absence of absorption spectra after the incubation period. The reaction kinetics for the degradation of MB dye follow a pseudo-first-order reaction. The cytotoxic property of the PP-ZnO NPs was assessed using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The 50% inhibitory concentration (IC50) of PP-ZnO NPs was found to be 3.41 µg/mL against MDA-MB-231 cells. The PP-ZnO NPs were also found to inhibit the migration of MDA-MB-231 cells at a concentration of 3.41 µg/mL, as shown using the scratch assay. Ananas ; Nanoparticle ; Methylene blue ; Zinc ; Fourier transform infrared spectroscopy ; Wurtzite crystal structure ; Absorption (acoustics) Nanoparticles: synthesis and applications ; Dyeing and Modifying Textile Fibers ; Medicinal Plants and Neuroprotection
Authors: M. Green
Source: Integrative Science Advances (article, 2025-11-27)
Field: Materials Science — Materials Chemistry

Next-Generation Science: The Co-evolution of Instrumentation, Computation, and Theory The scientific method, long characterized by a iterative cycle of hypothesis, experimentation, and theoretical refinement, is undergoing a profound transformation. We are entering an era defined not by the linear progression of its individual components, but by their deep, synergistic co-evolution. This article posits that the engine of next-generation science is the tightly coupled, recursive feedback loop between three pillars: advanced instrumentation that generates massive, high-fidelity empirical data; immense computational power and sophisticated algorithms that can model, analyze, and learn from this data; and novel theoretical frameworks that are both informed by and challenge the outputs of the other two. This paper explores this triad through case studies in fields ranging from astronomy and particle physics to structural biology and materials science. We demonstrate how instruments like cryo-electron microscopes and the Large Hadron Collider produce data streams that are intractable without computational pipelines for reconstruction and analysis, which in turn yield insights that challenge and refine existing theories. Conversely, we examine how theoretical predictions, such as those for exotic materials or complex cosmological models, drive the design of new instruments and the development of new computational methods like generative AI and simulation at exascale. This co-evolution is creating a new scientific paradigm-one of data-driven discovery, probabilistic understanding, and system-level prediction. The article concludes by discussing the emerging challenges of this paradigm, including data stewardship, algorithmic bias, and the need for interdisciplinary education, while affirming that the future of scientific breakthrough lies in consciously fostering the integration of instrumentation, computation, and theory. Probabilistic logic ; Abstraction ; Instrumentation (computer programming) ; Scientific modelling ; Scientific progress ; Computational model ; Field (mathematics) ; Event (particle physics) ; Generative grammar Machine Learning in Materials Science ; Scientific Computing and Data Management ; Genetics, Bioinformatics, and Biomedical Research