jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Asmaa A. Mandour | Nada Nabil | Hala E. Zaazaa | Mohamed Abbas Ibrahim | Mahmoud A. Tantawy | Ibrahim A. Naguib | Heba‐Alla H. Abd‐ElSalam
Source: Microchemical Journal (article, 2025-02-27)
Field: Chemistry — Analytical Chemistry

Simultaneous determination of brinzolamide, timolol maleate and its oxidative degradation product using univariate and multivariate green spectrophotometric methods • Glaucoma is a disease that injures the optic nerve, this could be prevented with suitable drugs, as brinzolamide and timolol maleate . • The stability of pharmaceuticals is connected to their safety and degradation products can cause adverse reactions and harmful effects for the patients. • Stability-indicating spectrophotometric methods of analysis are introduced for the simultaneous determination of brinzolamide , timolol maleate and timolol oxidative degradation product. • Three univariate and two multivariate green spectrophotometric methods are introduced for this purpose in bulk powders and pharmaceutical ophthalmic dosage form . Spectrophotometric methods utilizing ratio-spectra were validated for simultaneous determination of Brinzolamide (BRZ) and Timolol maleate (TM) in the presence of the oxidative degradation product of TM (TM deg). TM deg interference was eliminated by dividing the zero-order absorption spectra of TM and BRZ by a concentration 20.00 μg/mL of TM deg. The binary mixture was then analyzed via Method A which determined TM using a ratio difference spectrophotometric approach, where amplitude difference (ΔPA) of the TM spectra at 275.5 nm and 250.0 nm were used, as BRZ (ΔPA) was zero at these wavelengths. Method B involved adjusting the first derivative of the ratio spectra of BRZ and TM in order to determine BRZ selectively. When applying Δλ = 8, scaling factor = 10 and the maximum obtained at 243.8 nm, TM showed no contribution. Method C, involved dividing the total spectrum of the ternary mixture by a double divisor; the sum of the spectra of TM and TM deg. The amplitude of the first derivative of the resulting ratio spectra was measured at 243.7 nm to determine BRZ. Additionally, two multivariate methods, Partial Least Squares and Artificial Neural Networks were applied for determination of BRZ, TM and TM deg. Both models successfully determined BRZ, TM and TM deg. These methods were applied to analyze BRZ and TM in pharmaceutical formulations without matrix interference. Finally, the environmental sustainability of the proposed methods was evaluated. Two methods; National Environmental Methods Index and Eco-Scale assessment metric systems were utilized and revealed greenness of proposed methods. Univariate ; Chemistry ; Multivariate statistics ; Degradation (telecommunications) ; Chromatography ; Mathematics ; Computer science ; Statistics Analytical Methods in Pharmaceuticals ; Water Quality Monitoring and Analysis ; Pesticide Residue Analysis and Safety
Authors: Qi Wang | Jinzhu Lu | Yuanhong Wang | Kaiqian Peng | Zongmei Gao
Source: Computers and Electronics in Agriculture (article, 2025-06-23)
Field: Chemistry — Analytical Chemistry

Phenotyping of navel orange based on hyperspectral imaging technology Hyperspectral imaging ; Navel orange ; Navel ; Orange (colour) ; Remote sensing ; Environmental science ; Artificial intelligence ; Computer science ; Computer vision ; Horticulture ; Biology ; Geology Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Advanced Chemical Sensor Technologies
Authors: Lingyu Wang | Li’an Zhu | Wenjian Guo | Zhen Wang | Bin Yang | Shuxin Bai | Yicong Ye
Source: Journal of Alloys and Compounds (article, 2025-07-29)
Field: Materials Science — Ceramics and Composites

Efficient optimization of ultra-high temperature ceramic oxidation resistance based on limited data via GAN-enhanced active learning Materials science ; Ceramic ; Optoelectronics ; Chemical engineering ; Nanotechnology ; Composite material ; Engineering Advanced ceramic materials synthesis ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Adewale K. Ipadeola | Mostafa H. Sliem | Dana Abdeen | Nicholas Laycock | Ashwin RajKumar | Phaneendra K. Yalavarthy | Aboubakr M. Abdullah
Source: Langmuir (article, 2025-08-27)
Field: Materials Science — Metals and Alloys

Unmasking the Hidden Threat: Conductive Under-Deposits and Their Role in Preferential Weldment Corrosion of Carbon Steel under Sour Conditions This work incorporates precorrosion conditioning and conductive deposits (FeS or FeS<sub>2</sub>) to explore corrosion mechanisms across base metal (BM), weld metal (WM), and heat-affected zone (HAZ) regions under simulated sour conditions (NaCl (3.5 wt %), Na<sub>2</sub>S<sub>2</sub>O<sub>3</sub> (1000 ppm), CH<sub>3</sub>COOH (100 ppm), CO<sub>2</sub>, 60 °C, pH ∼ 4, and 1000 rpm). Electrochemical studies demonstrated various corrosion rates (CR) hierarchies (CS-BM (0.34-0.42 mmpy) < CS-WM (0.38-0.73 mmpy) < CS-HAZ (0.48-1.75 mmpy)), which were exacerbated by FeS or FeS<sub>2</sub> deposition. This was ascribed to a variety of potential variations and localized acidification. Also, there were notable changes in the welded CS areas' compositions and microstructures both before and after corrosion testing. By creating protective layers that reduce microgalvanic interactions, the commercial amine-based inhibitor CRW11 (200 ppm) showed remarkable potency by lowering the CRs (<0.1 mmpy) threshold with inhibition efficiency (IE = >80%). Corrosion products (α-Fe<sup><sub>2</sub></sup>O<sub>3</sub>, γ-FeOOH, and Fe<sub>3</sub>O<sub>4</sub>) were most significant, identified by Raman spectroscopy. 1D artificial pit tests showed varied pit propagation dynamics, especially under FeS-induced heterogeneity, with CS-BM-FeS having the highest pit depth (71.4 ± 11.8 μm), but increased pit density (568.0 mm<sup>2</sup>) was recorded for CS-HAZ-FeS<sub>2</sub>. This proves the impact of conductive deposits on the pitting of welded CS regions. These findings corroborated deposit-induced electrochemical heterogeneity with localized attack, which was most significant with FeS<sub>2</sub> deposit. Machine learning (ML) models, like random forest (RF), decision tree (DT), and extreme gradient boost (XGBoost), demonstrated excellent IE predictive ability (<i>R</i><sup>2</sup> = 0.99) for welded CS without/with conductive deposits. However, RF and XGBoost are ideal with the least RMSE/MAE (0.2/0.2 and 0.1/0.1) for welded CS without/with FeS and FeS<sub>2</sub>, respectively. These results provide a practical foundation for pitting and PWC in preconditioned welded CS with conductive deposits, allowing for the best material selection and corrosion control techniques in sour service applications. Corrosion ; Carbon steel ; Metallurgy ; Electrical conductor ; Carbon fibers ; Materials science ; Sour gas ; Chemistry ; Composite material ; Waste management ; Engineering ; Composite number ; Natural gas Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; Microstructure and Mechanical Properties of Steels
Authors: Pinky Sagar | Iqra Reyaz Hamdani | T. Levato | Vincenzo Giannini | Gobind Das
Source: Materials Advances (review, 2025-11-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene and its derivatives in supercapacitors: a comparative review The schematic visually summarize the scope and structure of the review, highlighting the key features in graphene-based supercapacitors. Scope (computer science) ; Schematic ; Graphene ; Key (lock) Supercapacitor Materials and Fabrication ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Zhiwu Tan | Faisal Mahmood | Mengzhen Tian | Yimeng Li | Qingfa Zhang | Zhong Ma | Mingfeng Wang | Weiwei Liu | Shihong Zhang | Haiping Yang | Bin Li
Source: Carbon Energy (article, 2025-11-12)
Field: Materials Science — Materials Chemistry

Review of Flash Joule Heating for the Synthesis of Graphene and Other Functional Carbon Materials ABSTRACT Flash Joule heating (FJH), as a high‐efficiency and low‐energy consumption technology for advanced materials synthesis, has shown significant potential in the synthesis of graphene and other functional carbon materials. Based on the Joule effect, the solid carbon sources can be rapidly heated to ultra‐high temperatures (&gt; 3000 K) through instantaneous high‐energy current pulses during FJH, thus driving the rapid rearrangement and graphitization of carbon atoms. This technology demonstrates numerous advantages, such as solvent‐ and catalyst‐free features, high energy conversion efficiency, and a short process cycle. In this review, we have systematically summarized the technology principle and equipment design for FJH, as well as its raw materials selection and pretreatment strategies. The research progress in the FJH synthesis of flash graphene, carbon nanotubes, graphene fibers, and anode hard carbon, as well as its by‐products, is also presented. FJH can precisely optimize the microstructures of carbon materials (e.g., interlayer spacing of turbostratic graphene, defect concentration, and heteroatom doping) by regulating its operation parameters like flash voltage and flash time, thereby enhancing their performances in various applications, such as composite reinforcement, metal‐ion battery electrodes, supercapacitors, and electrocatalysts. However, this technology is still challenged by low process yield, macroscopic material uniformity, and green power supply system construction. More research efforts are also required to promote the transition of FJH from laboratory to industrial‐scale applications, thus providing innovative solutions for advanced carbon materials manufacturing and waste management toward carbon neutrality. Graphene ; Joule heating ; Carbon fibers ; Flash (photography) ; Anode ; Raw material ; Carbon nanotube ; Battery (electricity) Graphene research and applications ; Fiber-reinforced polymer composites ; Supercapacitor Materials and Fabrication
Authors: Jingchen Lian | Xiao Fu | Xuhe Gong | Ruijuan Xiao | Hong Li
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Surfaces, Coatings and Films

High-throughput NEB for Li-ion conductor discovery <i>via</i> fine-tuned CHGNet potential Schematic of the automated workflow in this study. Workflow ; Conductor ; Electrical conductor ; Automation Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science
Authors: Shuyu Lin | Rui Xiong | Jun Chen | Sen Lin
Source: Wiley Interdisciplinary Reviews Computational Molecular Science (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Spillover Dynamics in Heterogeneous Catalysis on Singe‐Atom Alloys: A Theoretical Perspective ABSTRACT Recent advances in single‐atom alloy ( SAA ) catalysts provide a unique platform for understanding spillover, due to the well‐defined nature of the active site for dissociative chemisorption. In particular, the use of spilled adsorbates following molecular dissociation on the host metal surface facilitates the generation of high‐value chemicals in subsequent catalytic reactions. Nevertheless, the factors that control the spillover process remain to be fully elucidated. This perspective discusses recent theoretical advances in the spillover dynamics on SAAs , with a particular focus on the dissociation and spillover processes of H 2 and CH 4 . It provides valuable insights into how various factors, such as energy transfer, nuclear quantum effects, gas‐adsorbate interactions, and adsorbate size, impact the diffusion behavior of hydrogen and methyl species on SAA surfaces. The article concludes with a discussion of future prospects. This perspective underscores the significance of spillover dynamics in heterogeneous catalysis, with important implications for improving catalytic performance. Spillover effect ; Perspective (graphical) ; Atom (system on chip) ; Catalysis ; Dynamics (music) ; Chemistry ; Chemical physics ; Computational chemistry ; Materials science ; Physics ; Computer science ; Parallel computing ; Economics ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Harshit Mittal | Anirudh Sehrawat | Omkar Singh Kushwaha
Source: Preprints.org (preprint, 2025-06-09)
Field: Materials Science — Materials Chemistry

Energy, Environment and Biomedical Applications of Boron Nitride and Boron Nitride Carbon Nanotubes: A Sustainable Industrial Scale-Up Exegesis Boron-Nitride Nanotubes (BNNTs) are electrical insulators that usually have higher thermal and chemical properties than Carbon Nanotubes. Some of the most exceptional stiffness are shown by BNNTs, which shows potential applications in polymeric composites and ceramics. Such high stiffness also leads to lighter, more affordable, and faster transportation applications for lightweight ballistic armor and applications. When considering BNNTs' possible uses, focusing on their thermal and oxidative stability and their chemical inertness is essential. These properties can be logically used in capsules in which we have to protect nanomaterials that are unstable in the air or can be contaminated easily at standard atmosphere. This study discusses about the current trends, sustainable elucidation of synthesis methods, and prospective applications of boron nitride nanotubes. Through recent advancements, many new technologies are used in synthesizing and applying BNNTs and boron-nitride carbon nanotubes, giving higher yields and keeping the unique properties shown intact which align with the current United Nations Sustainable Development Goals. A balanced approach has been followed in the review to cover all the significant challenges, opportunities and economics of various industry-based production and application models associated with the BNNTs towards carbon neutrality. Boron nitride ; Materials science ; Carbon nanotube ; Nanotechnology ; Scale (ratio) ; Exegesis ; Boron ; Nitride ; Carbon fibers ; Chemistry ; Composite material ; Physics ; Philosophy ; Organic chemistry Boron and Carbon Nanomaterials Research ; Graphene and Nanomaterials Applications
Authors: Syed Adil Shah | Abdul Hameed Pato | Sahil Jangra | Abdullah Al Mahmud | Imran Haider Sajid | P. Rosaiah | Karanpal Singh | Hari Bandi | Merajuddin Khan | Mohd. Shkir | Syed Rizwan | Tensangmu Lama Tamang | Iftikhar Hussain
Source: Nano Research (article, 2025-07-31)
Field: Materials Science — Materials Chemistry

Emerging MXene/metal selenides for energy solutions: A comprehensive review MXenes and transition metal selenides (TMSe) have emerged as prominent electrode materials for energy storage and conversion applications. The integration of diverse TMSe nanostructures with MXenes introduces promising research avenues for tailored designs ranging from zero-dimensional (0D) to three-dimensional (3D) configurations, boosting structural integrity and enhancing the transport properties of ions and electrons. This integrative framework significantly enhances the overall electrochemical performance. This review examines recent advancements in the integrated design of TMSe and MXenes, specifically focusing on their application in various energy storage (such as supercapacitors, lithium-ion, sodium-ion, magnesium-ion, aluminum-ion, and lithium-sulfur batteries) and energy conversion (including hydrogen and oxygen evolution reactions) systems. Furthermore, it discusses the existing challenges and future prospects of employing MXene/TMSe hybrids not only for sustainable electrochemical energy storage and conversion but also for diverse electronic devices. Metal ; Materials science ; Nanotechnology ; Engineering physics ; Metallurgy ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: Kexin Huang | Haiying Ma | Wei Xiong
Source: ChemPlusChem (review, 2025-05-20)
Field: Chemistry — Organic Chemistry

Green Hydrogen Peroxide: Advances of Electrocatalytic Generation and Applications in High‐Value Chemical Conversion The development of environmentally friendly oxidants has emerged as a prominent topic in the fields of green chemistry and chemical engineering. This review comprehensively examines the sustainable production of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) via electrocatalytic oxygen reduction reaction (ORR) and its applications in green chemical synthesis. H<sub>2</sub>O<sub>2</sub>, known as a green oxidant, is generated through the 2e<sup>-</sup> ORR pathway using various catalysts, including noble metals, carbon-based materials, single-atom catalysts, and transition metal oxides. This method offers an environmentally friendly alternative to traditional H<sub>2</sub>O<sub>2</sub> production, enabling in situ synthesis without organic waste. The review highlights the direct role of H<sub>2</sub>O<sub>2</sub> in promoting chemical transformations, such as the oxidation of alkenes to epoxides and alcohols to carbonyl compounds. Additionally, it explores the indirect application of H<sub>2</sub>O<sub>2</sub> through its decomposition into hydroxyl radicals (•OH) in Fenton reactions, which drive selective oxidation and degradation processes. These applications demonstrate the versatility of H<sub>2</sub>O<sub>2</sub> in advancing green chemistry by facilitating eco-friendly oxidation reactions and pollutant degradation. Future work focuses on improving catalyst stability and scalability for industrial use, further enhancing the sustainability and efficiency of H<sub>2</sub>O<sub>2</sub>-based chemical processes. Environmentally friendly ; Catalysis ; Hydrogen peroxide ; Green chemistry ; Chemistry ; Radical ; Alcohol oxidation ; Chemical stability ; Combinatorial chemistry ; Organic chemistry ; Nanotechnology ; Materials science ; Reaction mechanism Oxidative Organic Chemistry Reactions ; Advanced oxidation water treatment ; Electrocatalysts for Energy Conversion
Authors: Sana Jawaid | Razium Ali Soomro | Selcan Karakuş | Tarık Küçükdeniz | Siraj Uddin | Ayman Nafady
Source: Journal of Materials Science Materials in Electronics (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Hydride-reduction-induced oxygen vacancies in CoV2O6 for machine learning-assisted enhanced electrochemical detection of homovanillic acid Abstract Enhancing the intrinsic properties of metal oxides without relying on external modifiers remains challenging for achieving improved electrochemical response and reducing sensor fabrication costs. Herein, a simple hydride-reduction route is adopted to integrate oxygen vacancies in cobalt vanadium oxide (CoV 2 O 6 ) microspheres to improve its electrochemical oxidation towards homovanillic acid (HVA), a cancer biomarker. CoV 2 O 6 prepared via hydrothermal route, when systematically exposed to varying concentrations of NaBH 4 , generates abundant oxygen vacancies. A systematic comparison of CVO and CVO v confirms that vacancies are critical in improving catalytic sites and charge transferability during HAV oxidation in PBS (0.1 M) (pH 6.5). Differential pulse voltammetry (DPV)-based sensing confirms the sensor’s excellent workability in the low concentration range of 0.15 to 4.0 uM with a low LOD of 0.03 uM HAV in PBS (0.1 M). Moreover, the sensor exhibits high selectivity towards HAV, even in common interferents. Machine learning (ML)-based algorithms validated the sensor’s performance, and the comparative evaluation showed that artificial neural network (ANN) outperformed others in interpreting DPV data, achieving a minimal mean absolute error (MAE) of 0.2927, in contrast to 0.8475 for LightGBM and 0.8785 for support vector machine (SVM), thereby confirming its enhanced accuracy in predicting HVA concentration.Please check the edits made to the article title and amend if necessary.thank youPlease confirm if the author names are presented accurately and in the correct sequence (given name, middle name/initial, family name). Author Given name: [Razium Ali] Last name [Soomro]. Also, kindly confirm the details in the metadata are correct.thank you Homovanillic acid ; Materials science ; Hydride ; Oxygen ; Reduction (mathematics) ; Electrochemistry ; Biochemistry ; Electrode ; Metallurgy ; Organic chemistry ; Biology ; Chemistry ; Physical chemistry ; Metal ; Mathematics Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Tianyu Wang | Yingnan Jiang | Hongyu Feng | Linlin Liu | Qingsong Deng | Danmin Liu | Cong Wang
Source: Catalysts (article, 2025-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Raman Spectroscopy for Resolving Material Surfaces/Interfaces Raman spectroscopy has become a key tool for resolving the molecular behavior of interfaces due to its non-invasiveness, fingerprinting ability and in situ detection advantages. Surface-enhanced Raman scattering (SERS) and its derivative techniques (including SHINERS and TERS) have significantly overcome the challenges of weak interfacial signals and strong water interference through the synergistic effect of electromagnetic field enhancement and chemical enhancement. They have realized highly sensitive molecular detection at various interfaces such as solid–liquid, gas–liquid, water–oil, and so on. Despite the challenges of substrate stability and signal quantization, the deep integration of multi-technology coupling and theoretical computation will further promote the breakthrough of this technology in interface science. In this review, we systematically review the applications of Raman spectroscopy and SERS techniques in interface resolution, including key research directions such as analyzing interfacial molecular structures, detecting material reactions at water–oil interface, and tracking the evolution of electrochemical interfacial species, as well as exploring the technological bottlenecks and future development directions. Raman scattering ; Raman spectroscopy ; Interface (matter) ; Substrate (aquarium) ; Coupling (piping) ; Spectroscopy Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy and Quantum Chemical Studies ; Electrochemical Analysis and Applications
Authors: Konstantin Köster | Tobias Binninger | Payam Kaghazchi
Source: npj Computational Materials (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals Abstract Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining low(est) energy structures. Coulomb energies of possible configurations generally show a satisfactory correlation to computed energies at higher levels of theory and thus allow to screen for minimum-energy structures. Employing an expansion into a binary optimization problem, we obtain an efficient Coulomb energy optimizer using Monte Carlo and Genetic Algorithms. The presented optimization package, GOAC (Global Optimization of Atomistic Configurations by Coulomb), can achieve a speed up of several orders of magnitude compared to existing software. In this work, heuristic optimization on various material classes is performed. Thus, GOAC provides an efficient method for constructing low-energy atomistic models for ionic multi-element materials with gigantic configurational spaces. Coulomb ; Ionic bonding ; Ionic crystal ; Element (criminal law) ; Chemical physics ; Materials science ; Physics ; Condensed matter physics ; Ion ; Nuclear physics ; Quantum mechanics ; Political science ; Electron X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Advanced Materials Characterization Techniques