jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohamed Azzouzi | Walid Daoudi | Omar Dagdag | Авни Бериша | Hansang Kim | Abdelouahad Oussaïd | Abdelmalik El Aatiaoui | Adyl Oussaid
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Corrosion inhibition and <i>in silico</i> toxicity assessment of imidazo[1,2-<i>a</i>]pyrimidine-Schiff base derivatives as effective and environmentally friendly corrosion inhibitors for mild steel This study reports the synthesis and corrosion inhibition evaluation of two imidazo[1,2-<i>a</i>]pyrimidine-Schiff base derivatives (IPY 1 and IPY 2) for mild steel (MS) in 1.0 M HCl solution. Using weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), both compounds demonstrated excellent inhibition efficiencies, 96.10% for IPY 2 and 94.22% for IPY 2, at 10<sup>-3</sup> M and 298 K. The effects of temperature and immersion time were also investigated, revealing stable performance over extended exposure. Thermodynamic analysis showed that both compounds followed the Langmuir adsorption isotherm, with high adsorption equilibrium constants (<i>K</i> <sub>ads</sub> = 1.39 × 10<sup>5</sup> M<sup>-1</sup> for IPY 2 and 1.48 × 10<sup>5</sup> M<sup>-1</sup> for IPY 2) and negative free energy values (Δ<i>G</i> <sub>ads</sub>° = -39.29 and -39.44 kJ mol<sup>-1</sup>), indicative of spontaneous, mixed-mode adsorption. Surface characterization <i>via</i> Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), FT-IR, UV-visible spectroscopy, and contact angle measurements confirmed the formation of a compact, hydrophobic protective layer on the steel surface. The inhibition mechanism was further elucidated through Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations, which supported the strong interaction between the inhibitor molecules and the MS surface. Additionally, <i>in silico</i> toxicity assessments revealed low bioaccumulation potential, good biodegradability, and acceptable safety profiles, supporting the environmental compatibility of these compounds. Together, the integration of experimental, theoretical, and toxicological analyses highlights IPY 1 and IPY 2 as efficient, stable, and eco-friendly corrosion inhibitors with strong potential for sustainable industrial applications. Schiff base ; Pyrimidine ; Corrosion ; Environmentally friendly ; Chemistry ; Electrochemistry ; In silico ; Base (topology) ; Toxicity ; Combinatorial chemistry ; Organic chemistry ; Polymer chemistry ; Stereochemistry ; Biochemistry ; Mathematics ; Biology Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Md. Ahasan Kabir | Ivan Lee | C. B. Singh | Gayatri Mishra | Brajesh Kumar Panda | Sang‐Heon Lee
Source: Toxins (review, 2025-04-27)
Field: Chemistry — Analytical Chemistry

Detection of Mycotoxins in Cereal Grains and Nuts Using Machine Learning Integrated Hyperspectral Imaging: A Review Cereal grains and nuts are the world's most produced food and the economic backbone of many countries. Food safety in these commodities is crucial, as they are highly susceptible to mold growth and mycotoxin contamination in warm, humid environments. This review explores hyperspectral imaging (HSI) integrated with machine learning (ML) algorithms as a promising approach for detecting and quantifying mycotoxins in cereal grains and nuts. This study aims to (1) critically evaluate current non-destructive techniques for processing these foods and the applications of ML in identifying mycotoxins through HSI, and (2) highlight challenges and potential future research directions to enhance the reliability and efficiency of these detection systems. The ML algorithms showed effectiveness in classifying and quantifying mycotoxins in grains and nuts, with HSI systems increasingly adopted in industrial settings. Mycotoxins exhibit heightened sensitivity to specific spectral bands within HSI, facilitating accurate detection. Additionally, selecting only relevant spectral features reduces ML model complexity and enhances reliability in the detection process. This review contributes to a deeper understanding of the integration of HSI and ML for food safety applications in cereal grains and nuts. By identifying current challenges and future research directions, it provides valuable insights for advancing non-destructive mycotoxin detection methods in the food industry using HSI. Hyperspectral imaging ; Mycotoxin ; Biology ; Artificial intelligence ; Environmental science ; Botany ; Computer science Spectroscopy and Chemometric Analyses ; Mycotoxins in Agriculture and Food ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Mariana Pires Figueiredo | Silvia Rodríguez-Fernández | Francesco Copes | Diego Mantovani
Source: npj Biomedical Innovations. (review, 2025-05-03)
Field: Materials Science — Biomaterials

Review of collagen type I-based hydrogels: focus on composition-structure-properties relationships This review explores each stage of Collagen type I (Coll-I) hydrogel development, highlighting how sourcing, extraction, solubilization, and modification (e.g<i>.</i>, blending, crosslinking, and composite formation) influence its gelation, and structural, mechanical, and biological properties. By clarifying key interrelations among these characteristics, this work serves as a valuable guide for scientists designing next-generation of Coll-I-based hydrogels with optimized properties for tissue engineering and regenerative medicine applications. Self-healing hydrogels ; Regenerative medicine ; Tissue engineering ; Materials science ; Nanotechnology ; Composite number ; Biochemical engineering ; Computer science ; Chemistry ; Biomedical engineering ; Polymer chemistry ; Engineering ; Composite material ; Biochemistry Collagen: Extraction and Characterization ; Bone Tissue Engineering Materials ; Periodontal Regeneration and Treatments
Authors: Telmo Eleutério | Maria João Trota | Maria Meirelles | Helena Cristina Vasconcelos
Source: Fibers (article, 2025-09-04)
Field: Materials Science — Polymers and Plastics

A Review of Natural Fibers: Classification, Composition, Extraction, Treatments, and Applications This review provides a comprehensive analysis of natural fibers, addressing their classification, chemical composition, extraction methods, treatments, and diverse applications. It categorizes natural fibers into plant-based (cellulose-rich), animal-based (protein-based), and mineral-based types, detailing their unique structural and chemical properties. The paper examines traditional and advanced extraction techniques—including dew, water, enzymatic, chemical retting, and mechanical decortication—highlighting their impact on fiber quality and environmental sustainability. Furthermore, it reviews various chemical and biopolymer treatments designed to enhance fiber performance, reduce hydrophilicity, and improve adhesion in composite materials. The discussion extends to the multifaceted applications of natural fibers across industries such as textiles, automotive, construction, and packaging, underscoring their role in reducing reliance on synthetic materials and promoting eco-friendly innovations. The review synthesizes recent market trends and emerging fiber classifications, emphasizing the potential of natural fibers to drive sustainable development and informing future research in extraction efficiency, treatment optimization, and lifecycle analysis. Extraction (chemistry) ; Composition (language) ; Natural (archaeology) ; Materials science ; Computer science ; Nanotechnology ; Chemistry ; Chromatography ; Geology ; Art Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging
Authors: Hari Hara Sudhan Thangavelu | Changjie Huang | Florian Chabanais | Justinas Pališaitis | Per O. Å. Persson
Source: Advanced Functional Materials (article, 2025-09-08)
Field: Materials Science — Materials Chemistry

A Review on MXene Terminations Abstract In the present review, available MXene surface‐terminating species are explored in view of current synthesis protocols. Their chemical properties are also considered in view of stoichiometry and coordination, which govern the stability of both terminations and MXene sheets. Furthermore, available post‐processing methods are discussed in relation to how the termination chemistry can be further tuned, enabling bare MXene sheets as well as terminations that are not native to the MXene synthesis. Finally, this review explores the properties enabled by the MXene surface chemistry and the emerging applications they facilitate. In the conversion of three‐dimensional (3D) MAX phases to two‐dimensional (2D) MXene sheets, the freshly exposed and highly reactive surfaces are terminated by species that originate from the ambient environment. Accordingly, these are known as surface terminations. The MXene sheets inherit properties such as composition and structure from the parent MAX phase; however, given the reduced dimensionality of MXenes, the surface terminations decisively influence their chemistry, which ultimately governs the MXene properties. Stoichiometry ; MXenes ; Surface (topology) ; Surface modification ; Chemical stability MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: Jihang Zhu | Yang-Zhi Chou | Ming Xie | S. Das Sarma
Source: Physical review. B./Physical review. B (preprint, 2025-02-06)
Field: Materials Science — Materials Chemistry

Superconductivity in twisted transition metal dichalcogenide homobilayers Recently, robust superconductivity has been independently reported in twisted ${\mathrm{WSe}}_{2}$ bilayers by two separate groups [Y. Xia et al., arXiv:2405.14784; Y. Guo et al., Nature (London) 637, 839 (2025)]. In light of this, we explore the possibility of a universal superconducting pairing mechanism in twisted ${\mathrm{WSe}}_{2}$ bilayers. Using a continuum band structure and a phenomenological boson-mediated effective electron-electron attraction, we find that intervalley intralayer pairing predominates over interlayer pairing. Notably, despite very different experimental conditions, both twisted ${\mathrm{WSe}}_{2}$ samples exhibit a comparable effective attraction strength for superconductivity. This consistency in the two experiments suggests that the dominant pairing glue is likely independent of the twist angle and layer polarization, pointing to a universal underlying boson-induced pairing mechanism. We speculate on the possible mechanisms in the discussion. Pairing ; Superconductivity ; Physics ; Condensed matter physics ; Boson ; Twist ; Electron pair ; Electron ; Quantum mechanics ; Geometry ; Mathematics 2D Materials and Applications ; Boron and Carbon Nanomaterials Research ; Graphene research and applications
Authors: Kai Li | Guo Ci Teo | Kevin Yang | Fengchao Yu | Alexey I. Nesvizhskii
Source: Nature Communications (article, 2025-01-02)
Field: Chemistry — Spectroscopy

diaTracer enables spectrum-centric analysis of diaPASEF proteomics data Data-independent acquisition has become a widely used strategy for peptide and protein quantification in liquid chromatography-tandem mass spectrometry-based proteomics studies. The integration of ion mobility separation into data-independent acquisition analysis, such as the diaPASEF technology available on Bruker's timsTOF platform, further improves the quantification accuracy and protein depth achievable using data-independent acquisition. We introduce diaTracer, a spectrum-centric computational tool optimized for diaPASEF data. diaTracer performs three-dimensional (mass to charge ratio, retention time, ion mobility) peak tracing and feature detection to generate precursor-resolved "pseudo-tandem mass spectra", facilitating direct ("spectral-library free") peptide identification and quantification from diaPASEF data. diaTracer is available as a stand-alone tool and is fully integrated into the widely used FragPipe computational platform. We demonstrate the performance of diaTracer and FragPipe using diaPASEF data from triple-negative breast cancer, cerebrospinal fluid, and plasma samples, data from phosphoproteomics and human leukocyte antigens immunopeptidomics experiments, and low-input data from a spatial proteomics study. We also show that diaTracer enables unrestricted identification of post-translational modifications from diaPASEF data using open/mass-offset searches. Proteomics ; Computer science ; Mass spectrometry ; Tandem mass spectrometry ; Data acquisition ; Tracing ; Tandem mass tag ; Computational biology ; Chemistry ; Quantitative proteomics ; Chromatography ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Chuanqi Zhang | Xiaomei Cheng | Ruirui Zhao | Mingli Fu | Meifang Wang | Zhiming Chen | Changfang Zhang | Xiangzi Li
Source: Separation and Purification Technology (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

Enhanced antibiotic removal via magnetic Ni@ZIF-8 composite nanotubes: Synergistic adsorption, facile recovery and adsorption mechanism Adsorption ; Composite number ; Chemical engineering ; Materials science ; Mechanism (biology) ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Zhihui Wang | Rong Lin | Jin Yao | Din Ping Tsai
Source: npj Nanophotonics (article, 2025-01-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

All-dielectric nonlinear metasurface: from visible to vacuum ultraviolet All-dielectric nonlinear metasurfaces have higher damage thresholds and more flexible manipulation of resonant modes. Because of the intrinsic advantages of short-wavelength regions, related research gradually moved from the visible to the vacuum ultraviolet (VUV) region. This review introduces the theoretical framework: resonant modes enhance the local electromagnetic field and promote nonlinear polarization. After analyzing nonlinear efficiency enhancement mechanisms, we explore nonlinear modulation strategies. Finally, potential research directions are discussed. Dielectric ; Vacuum ultraviolet ; Nonlinear system ; Ultraviolet ; Materials science ; Optoelectronics ; Optics ; Physics ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Kengqiang Zhong | Feng Yu | Di Zhang | Hao Li | Donghua Xie | Ting‐Ting Li | Yun Zhang | Yuan Li | Zhenyu Wu | Guo‐Ping Sheng
Source: Angewandte Chemie International Edition (article, 2025-01-31)
Field: Chemistry — Organic Chemistry

Data‐Driven Accelerated Discovery Coupled with Precise Synthesis of Single‐Atom Catalysts for Robust and Efficient Water Purification The development of advanced catalysts frequently employs trial-and-error methods and is lack of highly controlled synthesis, resulting in unsatisfactory development efficiency and performance. Here we propose a data-driven prediction coupled with precise synthesis strategy to accelerate the development of single-atom catalysts (SACs) for efficient water purification. The data-driven approach enables the rapid screening and prediction of high-performance SACs from 43 metals-N<sub>4</sub> structures comprising transition and main group metal elements, followed by validation and structural modulation for improved performance through a highly controllable hard-template method. Impressively, a well-designed Fe-SAC with a high loading of Fe-pyridine-N<sub>4</sub> sites (~3.83 wt %) and highly mesoporous structure, exhibits ultra-high decontamination performance (rate constant of 100.97 min<sup>-1</sup> g<sup>-2</sup>), representing the best Fenton-like activities for sulfonamide antibiotics to date. Furthermore, the optimized Fe-SAC shows excellent robust environmental resistance and cyclic stability with almost 100 % degradation efficiency of sulfonamide antibiotics for 100-h continuous operation. Density functional theory calculations reveal that Fe-pyridine-N<sub>4</sub> sites can reduce the energy barrier of intermediate O* formation, the rate-determining step, resulting in highly selective generation of singlet oxygen. The integration of data-driven method with precise synthesis strategy provides a novel paradigm for the rapid development of high-performance catalysts for environmental field as well as other important fields including sustainable energy and catalysis. Catalysis ; Atom (system on chip) ; Combinatorial chemistry ; Chemistry ; Computer science ; Nanotechnology ; Materials science ; Parallel computing ; Organic chemistry Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques
Authors: Yu Dong | Shiyu Feng | Weiguo Huang | Xiang Ma
Source: Chemical Society Reviews (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Algorithm in chemistry: molecular logic gate-based data protection Data security is crucial for safeguarding the integrity, authenticity, and confidentiality of documents, currency, merchant labels, and other paper-based assets, which sequentially has a profound impact on personal privacy and even national security. High-security-level logic data protection paradigms are typically limited to software (digital circuits) and rarely applied to physical devices using stimuli-responsive materials (SRMs). The main reason is that most SRMs lack programmable and controllable switching behaviors. Traditional SRMs usually produce static, singular, and highly predictable signals in response to stimuli, restricting them to simple "BUFFER" or "INVERT" logic operations with a low security level. However, recent advancements in SRMs have collectively enabled dynamic, multidimensional, and less predictable output signals under external stimuli. This breakthrough paves the way for sophisticated encryption and anti-counterfeiting hardware based on SRMs with complicated logic operations and algorithms. This review focuses on SRM-based data protection, emphasizing the integration of intricate logic and algorithms in SRM-constructed hardware, rather than chemical or material structural evolutions. It also discusses current challenges and explores the future directions of the field-such as combining SRMs with artificial intelligence (AI). This review fills a gap in the existing literature and represents a pioneering step into the uncharted territory of SRM-based encryption and anti-counterfeiting technologies. Computer science ; Logic gate ; Field (mathematics) ; AND gate ; Nanotechnology ; Algorithm ; Materials science ; Mathematics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Advanced Memory and Neural Computing
Authors: Gaoyuan Yu | Gaofeng Shao | Zhijun Xu | Yu Chen | Xiaogu Huang
Source: Journal of Advanced Ceramics (article, 2025-10-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hierarchical interface-engineered magnetic graphene‒SiCN aerogels via a stepwise confinement strategy for low-frequency and broadband microwave absorption Heterogeneous interface engineering is key to tailoring intrinsic electromagnetic wave (EMW) attenuation. However, fully harnessing the functional benefits of these interfaces requires precise control of their architecture—a major challenge in hierarchical heterostructure design. Herein, a stepwise confinement strategy is proposed to in situ construct hierarchical heterogeneous interfaces within graphene aerogels, incorporating ZIF-67 nanoparticles and a polysilazane nanolayer embedding ZIF-67. Through synchronous thermal decomposition of magnetic metal and ceramic precursors, Co/CoO nanocrystals and amorphous SiCN nanolayer are uniformly anchored onto the reduced graphene oxide (rGO) framework, creating hierarchically organized heterogeneous interfaces that comprise both nanoscale zero-dimensional (0D)–2D assemblies, such as ZIF-67-derived Co/CoO nanocrystals anchored on SiCN or rGO sheets, and extended 2D–2D contacts between SiCN and rGO layers. These engineered heterointerfaces may induce inhomogeneous spatial charge distribution, which in turn enhances interfacial polarization. Benefiting from synergistic magnetic–dielectric loss, and improved impedance matching, the optimized magnetic graphene-SiCN aerogel achieves a minimum reflection loss of −60.63 dB at a low frequency of 5.52 GHz and a broad effective absorption bandwidth of 7.89 GHz at a thickness of 2.4 mm. This work provides valuable insights into hierarchical heterostructure design and the fundamental electromagnetic response mechanisms governed by heterointerface engineering, paving the way for next-generation EMW absorbing materials. Heterojunction ; Graphene ; Aerogel ; Microwave ; Nanoparticle ; Amorphous solid ; Absorption (acoustics) ; Nanostructure Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Yubo Wang | Yuxin Lin | Jia‐Xin Wang | Xu Zhang | Hui Wu | Wei Zhou | Banglin Chen | Guodong Qian | Bin Li
Source: Journal of the American Chemical Society (article, 2025-07-03)
Field: Chemistry — Inorganic Chemistry

A Microporous Hydrogen-Bonded Organic Framework with Alkynyl Sites for Highly Efficient Propane/Propylene Separation Developing propane-selective adsorbents for propane/propene (C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub>) separation can energy-efficiently produce high-purity C<sub>3</sub>H<sub>6</sub>, but it remains unexploited in porous hydrogen-bonded organic frameworks (HOFs) because of lacking effective C<sub>3</sub>H<sub>8</sub> binding sites. Reticular chemistry provides a powerful strategy for fine-tuning of pore size and functionality; however, this strategy is extremely challenging to be implemented in HOFs owing to the weak H-bonds with poor directionality. Herein, we report, for the first time, the implementation of a reticular chemistry strategy to design and synthesize a series of isoreticular HOFs (ZJU-HOF-59-ZJU-HOF-62) for achieving highly efficient C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> separation. Four isoreticular HOFs were constructed by four tetracarboxylic ligands, in which their pore sizes and functional sites are systematically engineered. These HOFs exhibit a tunable and gradually improved binding preference of C<sub>3</sub>H<sub>8</sub> over C<sub>3</sub>H<sub>6</sub>. Among them, ZJU-HOF-62 with abundant dialkynyl sites and suitable pore sizes demonstrates the fully inverse C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> separation, exhibiting the highest C<sub>3</sub>H<sub>8</sub> uptake (146.8 cm<sup>3</sup> g<sup>-1</sup>) and C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> selectivity (1.53) at 298 K and 1 bar. Theoretical calculations reveal that multiple dialkynyl and carboxylic sites provide stronger multipoint H-bonding and van der Waals interactions with C<sub>3</sub>H<sub>8</sub> than C<sub>3</sub>H<sub>6</sub>. The excellent separation capacity of ZJU-HOF-62 for actual C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> mixtures was proved by dynamic breakthrough experiments, providing a maximum C<sub>3</sub>H<sub>6</sub> productivity of 12.1 L kg<sup>-1</sup>. This work opens the design of porous HOFs for challenging C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> separation. Propane ; Chemistry ; Microporous material ; Chemical engineering ; Propene ; Hydrogen bond ; Adsorption ; Porosity ; Organic chemistry ; Molecule ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies