jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Uriel Josafat Rangel Peña | Javier Pérez | Rosa Luz Camacho Mendoza | Luis Ángel Zárate-Hernández | Simplicio González Montiel | Julián Cruz Borbolla
Source: PÄDI Boletín Científico de Ciencias Básicas e Ingenierías del ICBI (article, 2025-12-12)
Field: Materials Science — Materials Chemistry

Características moleculares de inhibidores de corrosión: Enfoque estadístico y computacional En el presente estudio se desarrolló un modelo de clasificación basado en aprendizaje automático para discriminar compuestos orgánicos según su eficiencia inhibitoria contra la corrosión de acero en medio ácido. Una base de datos de 117 inhibidores fue construida, de la cual se emplearon 73 compuestos nitrogenados caracterizados mediante descriptores moleculares 2D y parámetros termodinámicos calculados por DFT (B3LYP/6-311++G**). Del análisis estadístico no paramétrico se identificaron diferencias significativas entre buenos (θ ≥ 90 %) y malos inhibidores, lo cual reveló once descriptores discriminantes relacionados con tamaño molecular, complejidad estructural y flexibilidad conformacional. Mediante la metodología de selección "step forward" se identificó al poder electrodonador y la entalpía como los descriptores óptimos para la clasificación. El modelo Random Forest logró una exactitud del 73 % en la clasificación binaria de la eficiencia inhibitoria, demostrando la capacidad del enfoque para capturar relaciones no lineales complejas. Este método computacional proporciona una herramienta valiosa para la discriminación y selección racional de inhibidores de corrosión en medio ácido. Image contrast ; Fourier domain Corrosion Behavior and Inhibition ; Computational Drug Discovery Methods ; Machine Learning in Materials Science
Authors: Miguel Alberto Flores-Ortiz | Eliseo R. López-López | Ricardo A. Gutiérrez-Márquez | Martha M. Flores‐Leonar | Andrés Aguilar‐Granda
Source: Reaction Chemistry & Engineering (article, 2025-11-21)
Field: Chemistry — Organic Chemistry

MIK-I: a portable low-cost platform for automated C–C bond synthesis The portable, low-cost MIK-I platform aims to accelerate molecule preparation through automated C–C bond formation, simplify operational processes, and reduce the human time required in synthetic workflows. Automation ; Bond ; Process (computing) ; Bond graph Catalytic Cross-Coupling Reactions ; Machine Learning in Materials Science ; Supramolecular Chemistry and Complexes
Authors: Auliya Rahmatul Ummah | Ade Fitriani | Kholis Nur Hanafi | Syahrir Syahrir | Supriyanto Supriyanto | Ahmad Zarkasi
Source: Lontar Physics Today (article, 2025-11-27)
Field: Chemistry — Analytical Chemistry

Arduino Uno Based Automatic Fruit Maturity Detection System for Orange (Citrus sp.) and Bell Fruits (Syzygium aqueum) Using Electrical Conductivity Accurate determination of fruit ripeness is essential to maintain product quality, flavor, and market value. However, traditional manual assessment methods, which rely on sensory observation (color, aroma, and texture), are often subjective and inconsistent. This study aims to design and develop an automatic fruit ripeness detection system based on electrical conductivity measurement in oranges and bell fruits. The system utilizes a three-electrode stainless steel needle probe connected to an ADS1115 Analog-to-Digital Converter (ADC) module and an Arduino Uno microcontroller. A refractometer was used for system calibration and reference data acquisition. Measurements were performed by inserting the probe into the fruit pulp to read the voltage value of the fruit's fluid. This electrical signal was correlated with the reference sugar content (%Brix) and subsequently classified into three categories: ripe, half-ripe, and unripe. Results show that the average voltage range for oranges in the ripe, half-ripe, and unripe categories was 2.74 V, 2.58 V, and 2.32 V, respectively. For bell fruits, the corresponding voltage ranges were 2.48 V, 2.26 V, and 2.08 V. These voltage values were derived from the experimental data presented in Table 1 and Table 2. The abstract reports the average voltage for each ripeness category, whereas the tables list individual measurement values, resulting in slight differences between the summarized and detailed data. The average relative error of the measurement was found to be approximately 5 %, which is considered acceptable for practical field application. This indicates that the developed system is capable of classifying fruit ripeness in a non-destructive, accurate, and rapid manner. Ripeness ; Voltage ; Schematic ; Orange (colour) ; Sugar ; Refractometer Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Microwave and Dielectric Measurement Techniques
Authors: Intan Suhada Azmi | Mohd Jumain Jalil | Siti Nadzirah Abd Manaf | Amnani Shamjuddin | Aymen Amine Assadi | Nabisab Mujawar Mubarak | Nadeem A. Khan
Source: Scientific Reports (article, 2025-09-01)
Field: Materials Science — Polymers and Plastics

Catalytic epoxidation of linoleic acid derived corn oil via in situ performic acid mechanism Utilizing renewable resources to produce epoxides as an alternative to petroleum-based sources is a growing trend. In this regard, several vegetable oils can serve as suitable alternatives. This study investigated the epoxidation of corn oil using sulfuric acid as a catalyst. Hydrogen peroxide and formic acid were used as the oxygen donor and carrier to form performic acid, which contains the oxirane ring functional group. Kinetic modeling was employed in this experiment to investigate the parameters that influence reaction rates, and it was used in conjunction with the genetic algorithm. The highest conversion to oxirane, at 70%, was achieved with a ratio of 1.5 mol of hydrogen peroxide, a temperature of 55 °C, and a catalyst loading of 3 g. The kinetic data indicate that the epoxide ring-opening reaction (k<sub>12</sub> = 12.53 mol L<sup>-1</sup>min<sup>-1</sup>) occurs much more rapidly than the initial epoxidation step (k<sub>11</sub> = 0.043 mol L<sup>-1</sup>min<sup>-1</sup>), with the model demonstrating good accuracy (R² = 0.85) and minimal error (0.14). The outcomes showed a high level of concordance between the simulation and experimental data, confirming the model's validity. Performic acid ; Peracetic acid ; Epoxide ; Hydrogen peroxide ; Formic acid ; Catalysis ; Chemistry ; Sulfuric acid ; Linoleic acid ; Yield (engineering) ; Organic chemistry ; Fatty acid ; Materials science Polymer composites and self-healing ; Biodiesel Production and Applications ; Catalysis and Hydrodesulfurization Studies
Authors: Teguh Dwi Widodo | Redi Bintarto | Putu Hadi Setyarini | Rudianto Raharjo | Ilham Dwi Darmawan
Source: Engineering Technology & Applied Science Research (article, 2025-10-06)
Field: Materials Science — Materials Chemistry

The Effect of Coating Procedure on the Strength and Corrosion Resistance of Epoxy Coatings on A36 Steel: Pull-Out and Potentiodynamic Analysis In harsh environments with a high chloride ion content, a high-performance coating must be applied to steel. For the latter to be protected in such conditions epoxy coating is often used. The performance of this coating depends on its type and the application process. Corrosion resistance and adhesion are considered important parameters in this process. This study investigates the impact of coating application methods (spray (S), handroll (H), and combinations (S+H)) on the epoxy coating performance on ASTM A36 steel substrates. A mathematical model of void formation during the drying processes is also presented. A combined garnet blasting and high-pressure water blasting method was employed to achieve optimal substrate cleanliness and roughness prior to the coating processes. The coating quality and mechanical integrity were characterized by pull-out adhesion testing and potentiodynamic polarization analysis in chloride-rich water. The results demonstrated notable differences influenced by the coating application technique. The H+S showed the highest adhesion strength (13.05 MPa), primarily due to improved primer-substrate, mechanical interlocking, and minimized void content. On the other hand, S+H showed the lowest adhesion strength, which was explained by weaker primer-substrate bonding and increased porosity. Testing using potentiodynamic polarization revealed that the coatings applied only by (H+H) had the best corrosion resistance, as evidenced by their lowest corrosion current density and most positive corrosion potential. The (S+S), on the other hand, produced the least amount of corrosion resistance. Coating ; Corrosion ; Epoxy ; Void (composites) ; Polarization (electrochemistry) ; Adhesion Corrosion Behavior and Inhibition ; Mechanical Behavior of Composites ; Metal and Thin Film Mechanics
Authors: Kailei Sun | Long Luo | Xu Wang
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Transport properties of dissolved [O] in the (LiF–CaF<sub>2</sub>)<sub>eut.</sub>–NdOF molten salt system The transport properties of [O] in dissolved rare-earth oxyfluorides provide an important theoretical basis for optimizing anode reactions during molten salt electrolysis in fluoride systems for rare-earth metal production. In this study, the solubility of NdOF in (LiF-CaF<sub>2</sub>)<sub>eut.</sub> was investigated, and the electrical conductivity and density of the saturated NdOF system were measured. The self-diffusion coefficients and radial distribution functions of the ions in the system were analyzed using first-principles molecular dynamics. The transport number of dissolved O*(ii) ions in the saturated (LiF-CaF<sub>2</sub>)<sub>eut.</sub>-NdOF system was determined using the coulometric method, providing a comprehensive analysis of the variation in the migration rate and diffusion coefficients of dissolved O*(ii) ions. The results showed that the solubility of NdOF in the (LiF-CaF<sub>2</sub>)<sub>eut.</sub> System, along with the electrical conductivity and density of the saturated system, exhibited linear variations in the temperature range of 1123-1373 K. The transport number, migration rate, and diffusion coefficient of dissolved O*(ii) ions underwent non-linear changes with increasing potential within the range of 3.0-4.5 V, reaching a maximum in the range of 3.75-4.25 V, while still increasing linearly with temperature. When the [temperature-potential] was in the [1200 K↑-3.5 V↑] range, the migration rate and diffusion coefficient of O*(ii) ions were the highest, with the potential playing a dominant role in the diffusion coefficient of O*(ii) ions. The radial distribution function values of the ions in the system indicated that Nd*(iii) ions had the strongest restraining effect on the dissolved O*(ii) ions during the diffusion process. Molten salt ; Salt (chemistry) ; Range (aeronautics) ; Atmospheric temperature range ; Ion ; Analytical Chemistry (journal) ; Chemistry ; Materials science ; Inorganic chemistry ; Thermodynamics ; Environmental chemistry ; Physical chemistry ; Physics ; Organic chemistry Inorganic Fluorides and Related Compounds ; Molten salt chemistry and electrochemical processes ; Advanced Battery Materials and Technologies
Authors: Yuchen Dong | Hanlu Wang | Jianwei Ma | Wenjun Liu | Xueyan Bian | Chenjie Gu
Source: Information & Functional Materials (article, 2025-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A precisely litho‐patterned carbon/silver nanoparticles arrays as a sensitive surface‐enhanced Raman scattering‐based biosensor for kidney disease assessment Abstract Serum creatinine (Scr) and blood urea nitrogen (BUN) are key biomarkers for assessing human kidney function. Nevertheless, the quantitative and simultaneous detection of these two markers with high efficiency remains a challenge. To address this, a highly sensitive surface‐enhanced Raman scattering (SERS) substrate, composed of carbonized photoresist embedded with silver nanoparticles (C‐AZ/Ag NPs), was developed for the efficient simultaneous detection of Scr and BUN. In the experiments, AZ5214E and silver nitrate (AgNO 3 ) were first mixed in acetonitrile to prepare the precursor solution for UV photolithography. Subsequently, a porous anodic aluminum oxide coated with a thin chromium film served as a mask to transfer the pattern onto the substrate through UV lithography, and the feature size was tuned by controlling the development time. After that, the patterned substrate was carbonized under an argon atmosphere to yield the final C‐AZ/Ag NPs SERS platform. Using rhodamine 6G as a Raman reporter, the optimized C‐AZ/Ag NPs substrate achieved an enhancement factor of 1.27 × 10 8 and a detection limit down to 10 −9 M. Moreover, it exhibited good spectral uniformity with a relative standard deviation of 7.59%. Finally, clinical serum samples were tested for creatinine and urea nitrogen using the C‐AZ/Ag NPs substrate and cross‐validated against colorimetric assays. It demonstrated that the developed SERS platform accurately reproduced the trends of Scr concentration, which show significant potential for future clinical applications. Substrate (aquarium) ; Detection limit ; Rhodamine 6G ; Nanoparticle ; Raman scattering ; Raman spectroscopy ; Analytical Chemistry (journal) Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Sourav Mal | Subhankar Mishra | Prasenjit Sen
Source: ArXiv.org (preprint, 2025-05-12)
Field: Materials Science — Materials Chemistry

DiffCrysGen: A Score-Based Diffusion Model for Design of Diverse Inorganic Crystalline Materials Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely on complex, hand-crafted priors and modular architectures to separately model atom types, atomic positions, and lattice parameters. These methods often require customized diffusion processes and conditional denoising, which can introduce additional model complexities and inconsistencies. Here we introduce DiffCrysGen, a fully data-driven, score-based diffusion model that jointly learns the distribution of all structural components in crystalline materials. With crystal structure representation as unified 2D matrices, DiffCrysGen bypasses the need for task-specific priors or decoupled modules, enabling end-to-end generation of atom types, fractional coordinates, and lattice parameters within a single framework. Our model learns crystallographic symmetry and chemical validity directly from large-scale datasets, allowing it to scale to complex materials discovery tasks. As a demonstration, we applied DiffCrysGen to the design of rare-earth-free magnetic materials with high saturation magnetization, showing its effectiveness in generating stable, diverse, and property-aligned candidates for sustainable magnet applications. Lattice (music) ; Prior probability ; Crystal structure ; Modular design ; Atom (system on chip) ; Diffusion ; Representation (politics) ; Crystal (programming language) Machine Learning in Materials Science ; Multiferroics and related materials ; Theoretical and Computational Physics
Authors: Esra Burcu Yarar Tauscher | Nil Toplan
Source: Journal of Polytechnic (article, 2025-07-07)
Field: Materials Science — Materials Chemistry

Geçmişten Günümüze Kütlesel Metalik Camlar ve Yenilikçi Uygulamaları Bu çalışma, yenilikçi malzemeler arasında önemli bir yere sahip olan Kütlesel Metalik Camlar (KMC’ler) üzerine odaklanmaktadır. Makalede bu malzemelerin camlaşma kabiliyeti, tarihsel gelişim süreçleri ve kullanılan alaşımların çeşitliliği hakkında bilgi verilmiştir. Üretim sürecinde karşılaşılan temel sorunlar ve bu sorunlara yönelik geliştirilen çözümlere değinilmiş, KMC'lerin günümüzdeki yenilikçi uygulama alanları üzerinde durularak özellikle son yıllarda yapılan dikkate değer çalışmalar vurgulanmıştır. Mevcut araştırma okuyucuya, KMC’ler hakkında genel bir bakış açısı sağlamayı, son yıllarda yapılan dikkate değer çalışmaları öne çıkararak alanın mevcut durumu hakkında bilgi vermeyi hedeflemektedir. Gynecology ; Medicine Nanoporous metals and alloys ; Advanced materials and composites ; Corrosion Behavior and Inhibition
Authors: Lang Liu | Shouren Ge | Limei Zuo | Zhiqiang Li | Yanyan Wei
Source: Research Square (preprint, 2025-12-15)
Field: Materials Science — Materials Chemistry

Development and Application Research of Self-Healing/Self-Adhesive Conductive MXene Hydrogels Self-healing hydrogels ; Ultimate tensile strength ; Elongation ; Electrical conductor ; Polyvinyl alcohol ; Bacterial cellulose ; Aluminium ; Electrical resistivity and conductivity MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Carbon and Quantum Dots Applications
Authors: Babatunde Temitope Ogunyemi
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2025-03-31)
Field: Materials Science — Materials Chemistry

Quantum Chemical and Reactivity-Based Evaluation of Aspartic Acid and its Oligomers as Eco-Friendly Corrosion Inhibitors for Iron Surfaces This study investigates the corrosion inhibition potential of aspartic acid (ASP) and oligomers on iron surfaces through quantum chemical calculations. Aspartic acid monomer (ASP), dimer (DASP), and trimer (TASP) were analyzed using density functional theory at the B3LYP/6-31G(d) level to determine their electronic properties and reactivity patterns. Quantum chemical parameters including HOMO-LUMO energies, energy gap, dipole moment, softness, hardness, and electrophilicity were calculated to elucidate structure-activity relationships. Results revealed a progressive decrease in energy gap values (ASP: 7.12 eV → DASP: 6.12 eV → TASP: 6.05 eV), indicating enhanced chemical reactivity with increasing molecular size. HOMO energies demonstrated an increasing trend from ASP (-6.89 eV) to TASP (-6.48 eV), suggesting improved electron-donating capability in larger molecules. Fukui function analysis identified specific reactive sites, with oxygen atoms exhibiting strong electrophilic character as evidenced by significant negative fₖ⁻ values, particularly at carbonyl groups. The distribution of reactive sites became more dispersed with increasing molecular size, potentially enabling multiple points of interaction with metal surfaces. These findings suggest that larger PASP oligomers may provide superior corrosion inhibition through enhanced electron transfer capabilities, stronger dipole interactions, and more distributed reactive sites for surface adsorption. This computational study provides valuable insights for the rational design of environmentally friendly corrosion inhibitors based on aspartic acid and oligomers. Corrosion ; Quantum chemical ; Reactivity (psychology) ; Aspartic acid ; Chemistry ; Environmentally friendly ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Molecule ; Biochemistry ; Amino acid ; Medicine ; Biology Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Aya Ali | Govindaraj Lingannan | L. Gries | Md Ezaz Hasan Khan | Anas Abutaha | Kei Uemura | Masaki Mito | Vladislav Borisov | Anna Delin | Olle Eriksson | R. Klingeler | Mahmoud Abdel-Hafiez
Source: ArXiv.org (preprint, 2025-02-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pressure-Tuned Magnetism and Bandgap Modulation in Layered Fe-Doped CrCl3 We explore the structural, magnetic, vibrational and optical band gap properties under varying pressures. By integrating first-principles calculations with experimental techniques, including Raman spectroscopy, photoluminescence (PL), uniaxial pressure studies (thermal expansion), and magnetization measurements, we unveil the intricate pressure-induced transformations in Fe-doped CrCl3, shedding light on its structural, electronic, and magnetic evolution. At ambient pressure, Raman spectra confirm all expected Raman-active modes, which exhibit blue shifts with increasing pressure. The PL measurements demonstrate an optical bandgap of 1.48 eV at ~0.6 GPa, with a progressive increase in the bandgap under pressure, transitioning slower above 6 GPa due to an isostructural phase transition. Magnetization results under pressure shows two competing magnetic components (FM and AFM) at ambient conditions, where at the lowest temperature and applied field, the FM component dominates. The presence of competing FM and AFM energy scales is confirmed by Grueneisen analysis of the thermal expansion and their uniaxial pressure dependence is determined. The experimental findings agree with theoretical results based on Density functional theory (DFT). In the experiments, we observe a pressure-enhanced ferromagnetic interlayer coupling that is followed by the stabilization of antiferromagnetic ordering, due to weakened direct interlayer interactions. Above 1.2 GPa the FM component of the magnetism is gone in the experimental observations, which is also in good agreement with DFT based theory. The findings reported here underscore the potential of CrCl3 for use in pressure-tunable magnetic and optoelectronic applications, where, e.g., the delicate balance between FM and AFM configurations could have potential for sensor applications. Magnetism ; Doping ; Modulation (music) ; Materials science ; Band gap ; Optoelectronics ; Condensed matter physics ; Physics Heusler alloys: electronic and magnetic properties ; 2D Materials and Applications ; Multiferroics and related materials
Authors: Pradip Ramdas Thorve | Hun Young Kim | Kyungsoo Oh
Source: Advanced Synthesis & Catalysis (article, 2025-10-04)
Field: Chemistry — Organic Chemistry

Cooperative Photocatalysis of 9,10‐Phenanthrenequinone and Sn(OTf) <sub>2</sub> for Direct Mannich Reaction of Ethers via Hydrogen Atom Transfer Pathway A dual photocatalytic system combining 9,10‐phenanthrenequinone ( o ‐PQ) and Sn(OTf) 2 enabled the visible light‐induced Mannich‐type addition of ethers to nitrones via direct Csp 3 –H activation. This oxidant‐ and reductant‐free method featured broad substrate scope, good yields, and excellent functional group tolerance. Gram‐scale synthesis and downstream transformations (Suzuki, Sonogashira, Heck) demonstrated its synthetic utility. Mechanistic studies suggested a cooperative cycle where a photoexcited o ‐PQ‐Sn(II) complex mediated hydrogen atom transfer, generating α ‐oxy radicals that reacted with Sn(II)‐activated nitrones. Photocatalysis ; Hydrogen atom ; Radical ; Substrate (aquarium) ; Functional group ; Mannich reaction ; Visible spectrum ; Photoredox catalysis ; Hydrogen production Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Sulfur-Based Synthesis Techniques