jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Leina El Hosry | Elias Bou‐Maroun
Source: Chemosensors (article, 2025-12-05)
Field: Chemistry — Analytical Chemistry

Molecularly Imprinted Polymer-Based Sensors in Food Contaminants Analysis: Advances, Applications, and Future Trends Molecularly Imprinted Polymer (MIP)-based sensors have gained increasing attention in the field of food safety analysis due to their unique ability to selectively recognize and quantify chemical contaminants and allergens with interesting sensitivity. These synthetic receptors, often referred to as “plastic antibodies,” offer several advantages over conventional analytical methods, including high stability, cost-effectiveness, reusability, and compatibility with miniaturized sensor platforms. This review provides a comprehensive overview of recent advances in the design, fabrication, and application of MIP-based sensors for the detection of a broad range of food contaminants, including pesticides, antibiotics, mycotoxins, heavy metals, acrylamide, heterocyclic amines, allergens, viruses, and bacteria. Various transduction mechanisms—electrochemical, optical, thermal, and mass-sensitive—are discussed in relation to their integration with MIP recognition elements. The review also highlights the advantages and limitations of MIPs in comparison with traditional techniques such as ELISA and HPLC. Finally, we explore current challenges and emerging trends, including nanomaterial integration, multiplexed detection, and smartphone-based platforms, which are expected to drive future developments toward real-time, point-of-need, and regulatory-compliant food safety monitoring tools. Molecularly imprinted polymer ; Consumer safety ; Food safety ; Chemical sensor ; Food products Analytical chemistry methods development ; Biosensors and Analytical Detection ; Melamine detection and toxicity
Authors: Zihan Zhang | Feng Han | Haoran Li | T. P. Li | Boran Yang | Jinhu Hu | Ye‐Tang Pan
Source: Journal of Composites Science (article, 2025-12-16)
Field: Materials Science — Polymers and Plastics

Flame-Retardant Fiber-Reinforced Composites: Advances and Prospects in Multi-Performance Synergy Fiber-reinforced polymer composites, particularly carbon fiber and glass fiber reinforced composites, are widely used in cutting-edge industries due to their excellent properties, such as light weight and high strength. This review systematically compares and summarizes recent research advances in flame retardancy for carbon fiber-reinforced polymers and glass fiber-reinforced polymers. Focusing on various polymer matrices, including epoxy, polyamide, and polyetheretherketone, the mechanisms and synergistic effects of different flame-retardant modification strategies—such as additive flame retardants, nanocomposites, coating techniques, intrinsically flame-retardant polymers, and advanced manufacturing processes—are analyzed with emphasis on improving flame retardancy and suppressing the “wick effect.” The review critically examines the challenges in balancing flame retardancy, mechanical performance, and environmental friendliness in current approaches, highlighting the key role of interface engineering in mitigating the “wick effect.” Based on this analysis, four future research directions are proposed: implementing green design principles throughout the material life cycle; promoting the use of natural fibers, bio-based resins, and bio-derived flame retardants; developing intelligent responsive flame-retardant systems based on materials such as metal–organic frameworks; advancing interface engineering through biomimetic design and advanced characterization to fundamentally suppress the fiber “wick effect”; and incorporating materials genome and high-throughput preparation technologies to accelerate the development of high-performance flame-retardant composites. This review aims to provide systematic theoretical insights and clear technical pathways for developing the next generation of high-performance, safe, and sustainable fiber-reinforced composites. Coating ; Interface (matter) ; Automotive industry ; Design elements and principles ; Key (lock) ; Natural polymers ; Sustainability Flame retardant materials and properties ; Fiber-reinforced polymer composites ; Natural Fiber Reinforced Composites
Authors: Dmitrii V. Semenok | Di Zhou | Wuhao Chen | Alexander G. Kvashnin | A. V. Sadakov | Toni Helm | Pedro P. Ferreira | Christoph Heil | V. M. Pudalov | I. A. Troyan | Viktor V. Struzhkin
Source: Annalen der Physik (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

Stability and Superconductivity of Ternary Polyhydrides ABSTRACT We review five years of experimental and theoretical attempts (2020–2025) to enhance the superconducting critical temperature ( T c ) of hydrogen‐rich compounds by alloying binary superhydrides with additional elements. Despite predictions of higher T c in ternary systems such as La–Y–H, La–Ce–H, and Ca–Mg–H, experiments consistently show that the maximum T c in disordered ternary superhydrides does not exceed that of the best binary parent hydrides within experimental uncertainty. Instead, alloying primarily stabilizes high‐symmetry polyhydride phases at lower pressures, enabling T c ≈ 200 K near 100–110 GPa, while also strengthening vortex pinning and upper critical fields. Magnetic dopants suppress T c , whereas nonmagnetic additives leave it nearly unchanged, reminiscent of Anderson's theorem. These findings indicate that alloying is unlikely to raise T c , but can reduce the pressures required to stabilize high‐ T c phases. We propose that fully ordered ternary hydrides, synthesized via controlled hydrogenation of intermetallic precursors, offer a promising route toward this goal. One of the most promising compounds of this kind is the recently discovered LaSc 2 H 24 . Ternary operation ; Intermetallic ; Superconductivity ; Dopant ; Binary number ; Vortex Hydrogen Storage and Materials ; Rare-earth and actinide compounds ; Inorganic Chemistry and Materials
Authors: Halis Karataş | Mothana Ghazi Kadhim AlFalah | Mehmet Izzettin Yilmazer | Murat Saraçoğlu | Zülbiye Kökbudak | Fatma Kandemi̇rlı
Source: Journal of Electrochemical Science and Engineering (article, 2025-06-22)
Field: Materials Science — Materials Chemistry

Performance of newly synthesized pyrimidine derivative as corrosion inhibitor: experimental and quantum chemical investigation In this investigation, an alternative Schiff base with a pyrimidine ring was produced through the reaction of (1-amino-4-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl)(phe­nyl)me­tha­no­ne (1) with thiophene-2-carboxaldehyde. Structural verification of the resulting com­po­und, designated (E)-phenyl (4-phenyl-1-(thiophen-2-ylmethyleneamino)-2-thioxo-1,2-di­hy­dro­py­rimidin-5-yl)methanone, (PPTT), was accomplished by employing a number of spec­troscopic methods, including 13C-NMR, 1H-NMR, and FTIR. Open-circuit potential, potentiodynamic polarization, linear polarization resistance, and electrochemical impedance spectroscopy were among the electrochemical methods used to evaluate the efficacy of PPTT as a corrosion inhibitor. After one hour of immersion, experimental data showed that PPTT functioned as a mixed-type corrosion inhibitor, attaining up to 83.8 % inhibition for 2 mM PPTT in 1 M HCl solution. Under these conditions, the corrosion current density dropped from 123.2 to 31.4 μA cm-2. Surface adsorption of PPTT on mild steel in 1 M HCl followed the Langmuir adsorption isotherm, consistent with a negative Gibbs free energy value, indicating both chemisorption and physisorption. In addition, multiple quantum che­mical parameters (electronegativity, EHOMO, ELUMO, chemical hardness, chemical softness) were calculated using Gaussian 09 to further elucidate the experimental observations. Physisorption ; Corrosion ; Electronegativity ; Corrosion inhibitor ; Adsorption ; Quantum chemical ; Chemistry ; Electrochemistry ; Dielectric spectroscopy ; Chemisorption ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Physical chemistry ; Molecule ; Organic chemistry ; Chemical engineering Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Suhyeon Kim | Seungho Baek | Wonsuk Jung | Hayeon Bae | Junyoung Mun | Yong Ho Kim | Sunkook Kim | Jung Ho Kim
Source: Advanced Functional Materials (article, 2025-09-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Biosupercapacitors for Human‐Powered Electronics Abstract Biosupercapacitors are rapidly gaining attention as promising energy storage systems for next‐generation bioelectronics, offering a unique combination of fast charge–discharge rates, high power density, and mechanical compliance within formats suitable for physiological environments. As the demands for miniaturized, autonomous, and human‐conformal electronic systems grow, biosupercapacitors provide critical advantages over conventional batteries, addressing long‐standing limitations in rigidity, toxicity, and biointegration. This review outlines the evolution of biosupercapacitors from traditional capacitive architectures to advanced systems designed for seamless operation across multiple physiological domains. Their applications are categorized based on spatial integration–from external and epidermal to peripheral and organ‐level systems–while interactive biosupercapacitor platforms that enable sensing, stimulation, and responsive therapeutic feedback are highlighted. Key material strategies, such as hybrid nanostructures, bioresorbable substrates, and enzymatic interfaces, are critically examined in terms of their impact on electrochemical performance, biocompatibility, and device functionality. By articulating both foundational principles and emerging trajectories, this review offers a forward‐looking perspective on biosupercapacitors in shaping future energy‐autonomous and human‐integrated medical technologies. Materials science ; Electronics ; Nanotechnology ; Engineering ethics ; Electrical engineering ; Engineering Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Neuroscience and Neural Engineering
Authors: Shengyin Sun | Wenhao Yu | Yuxiang Ren | Weitao Du | Liwei Liu | Xuecang Zhang | Ying Hu | Chen Ma
Source: Proceedings of the AAAI Conference on Artificial Intelligence (article, 2025-04-11)
Field: Materials Science — Materials Chemistry

GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center Identification and Reactant Generation. However, we argue that most existing methods suffer from two limitations in the two phases: (i) Existing models do not adequately capture the ``face'' information in molecular graphs for the reaction center identification. (ii) Current approaches for the reactant generation predominantly use sequence generation in a 2D space, which lacks versatility in generating reasonable distributions for completed reactive groups and overlooks molecules' inherent 3D properties. To overcome the above limitations, we propose GDiffRetro. For the reaction center identification, GDiffRetro uniquely integrates the original graph with its corresponding dual graph to represent molecular structures, which helps guide the model to focus more on the faces in the graph. For the reactant generation, GDiffRetro employs a conditional diffusion model in 3D to further transform the obtained synthon into a complete reactant. Our experimental findings reveal that GDiffRetro outperforms state-of-the-art semi-template models across various evaluative metrics. Retrosynthetic analysis ; Dual (grammatical number) ; Representation (politics) ; Graph ; Computer science ; Diffusion ; Artificial intelligence ; Theoretical computer science ; Chemistry ; Physics ; Linguistics ; Stereochemistry ; Political science Machine Learning in Materials Science ; Machine Learning in Bioinformatics ; Metabolomics and Mass Spectrometry Studies
Authors: N. Pillai | Liyana Shatar | Fatin Hamimi Mustafa | Muhammad Safwan Abd Aziz | Ali Abdulkhaleq Alwahib | Yasmin Mustapha Kamil | F. H. Suhailin
Source: Plasmonics (article, 2025-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancement Factors of SERS Substrates Based on Monometallic and Bimetallic Nanoparticles Embedded on Reduced Graphene Oxide This study presents a comparison of the enhancement factor (EF) of surface enhanced Raman scattering (SERS) substrates based on monometallic gold (Au), silver (Ag) and bimetallic gold-silver (Au-Ag) nanoparticles (NPs) embedded on reduced graphene oxide (rGO). The graphene oxide (GO) was synthesized via a modified Hummer’s method and thermally reduced to form rGO. The NPs (Au, Ag and Au-Ag) were chemically synthesized via a bottom-up method and combined with rGO to form nanocomposites. The Au, Ag and Au–Ag bimetallic NPs exhibited surface plasmon resonance (SPR) peaks at 522, 384 and 415 nm, respectively, reflecting the influence of composition and alloying. Structural and morphological analysis revealed face-centered cubic NPs with lattice fringes and spherical shape, while rGO displayed a wrinkled sheet-like morphology, providing a high surface area for NPs attachment. The SERS performance was evaluated using rhodamine 6G (R6G) as a Raman reporter to calculate the enhancement factor (EF). The bimetallic Au-Ag/rGO substrate exhibited an EF of 1.12 × 108, significantly 4 times higher than Au/rGO (2.70 × 107) and 2 times higher than Ag/rGO (4.92 × 107), with detection limit of R6G as low as 10− 10 M. This enhancement was attributed to the synergistic plasmonic coupling between Au and Ag, which generated stronger localized electromagnetic fields and increased hotspot density. These observations signify the potential of the bimetallic Au-Ag/rGO SERS substrate over the monometallic NPs for practical applications. Bimetallic strip ; Graphene ; Rhodamine 6G ; Oxide ; Raman scattering ; Raman spectroscopy ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Laser-Ablation Synthesis of Nanoparticles
Authors: Hagen Eckert | Sebastian A. Kube | Simon Divilov | Anthony Gordon Guest | Adam C. Zettel | David Hicks | Sean D. Griesemer | Nico Hotz | Xiomara Campilongo | Siya Zhu | Axel van de Walle | Jan Schroers | Stefano Curtarolo
Source: npj Computational Materials (article, 2025-02-19)
Field: Materials Science — Materials Chemistry

Soliquidy: a descriptor for atomic geometrical confusion Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials. As a testbed, we apply Soliquidy to the classification of glass-forming metal alloys. By extending and combining an experimental library of metallic thin films (glass/no-glass) with the aflow.org computational database (geometrical and energetic information of mixtures) we found that the combination of Soliquity and formation enthalpies generates an effective classifier for glass formation. Such a classifier is then used to tackle a public dataset of metallic glasses showing that the glass-agnostic assumptions of Soliquity can be useful for understanding kinetically-controlled phase transitions. Confusion ; Geometry ; Computer science ; Mathematics ; Physics ; Psychology ; Psychoanalysis X-ray Diffraction in Crystallography ; History and advancements in chemistry ; Cultural Heritage Materials Analysis
Authors: Robinson dos Santos | Jurandir Ferreira da Cruz | Israel Muñoz | P. Gou | Alison Nordon | E. Fulladosa
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2025-03-26)
Field: Chemistry — Analytical Chemistry

Compositional analysis of alternative protein blends using near and mid-infrared spectroscopy coupled with conventional and machine learning algorithms The non-invasive real-time analysis of the composition of alternative, plant-based protein sources is important to control high moisture extrusion processes and ensure the quality and texture of the final extrudates used in the elaboration of meat analogues. This study aims to analyse the composition and presence of gluten in blended plant-based alternative protein sources from pulse, cereal and pseudocereal origin by means of near infrared spectroscopy (NIRS) and mid infrared spectroscopy (MIRS) using conventional and machine learning algorithms. Blends were prepared using five alternative protein sources (barley, wheat, fava bean, lupin, and buckwheat) and spectra were acquired using a low-cost and a benchtop near-infrared spectrometer, and a mid-infrared spectrometer. Using the acquired spectra, partial least square regression (PLSR), support vector machine discriminant analysis (SVM-DA), partial least square discriminant analysis (PLS-DA), and convolutional neural networks (CNN) were used to develop predictive models to determine the composition and to identify samples containing gluten. The protein, moisture, carbohydrates and fat content in blends of alternative protein sources was determined with a RMSEP of 1.59, 0.18, 1.41, and 0.19 %, respectively, when using the benchtop NIR spectrometer and PLSR. Gluten-free samples were identified with high sensitivity (0.85) and accuracy (0.93) using PLS-DA. The study demonstrated that infrared spectroscopy can be used to analyse the composition of blends of alternative protein sources including pulses, cereals, and pseudocereals, as well as to identify gluten-free samples. Chemistry ; Spectroscopy ; Infrared ; Infrared spectroscopy ; Algorithm ; Biological system ; Organic chemistry ; Optics Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Identification and Quantification in Food
Authors: Magdalena Krupska-Klimczak | Michał Frontczak | Zdobysław Świerczyński | Serhii Semenov | Dariusz Kajewski | Irena Jankowska‐Sumara
Source: Materials (article, 2025-09-23)
Field: Materials Science — Materials Chemistry

Electrocaloric Effect on Lead-Free Ferroelectrics: Challenges in Identifying Trends and Evaluating Predictive Models The electrocaloric effect (ECE) has become one of the most intensively studied topics in ferroelectrics, with dozens of new papers that report experimental results and provide increasingly extensive data compilations every year. However, the heterogeneity of the literature, arising from differences in compositions, dopants, preparation routes, measurement protocols, and analysis methods, makes direct comparison between studies highly problematic. In this work, we focus on barium titanate (BaTiO<sub>3</sub>) as a representative lead-free ferroelectric system. BaTiO<sub>3</sub> was chosen because, within this class of materials, it offers by far the largest body of reported ECE results, obtained under a wide range of experimental conditions, thus allowing for the most comprehensive characterization. Using this example, we explore whether meaningful patterns related to the influence of chemical substitution on the magnitude and temperature dependence of the ECE can be discerned. In addition, we critically examine why certain comparisons reported in the literature may be misleading or inherently unreliable. Finally, we discuss predictive approaches, including those employing artificial intelligence algorithms, and evaluate their applicability and limitations in modeling the electrocaloric response. Electrocaloric effect ; Focus (optics) ; Barium titanate ; Range (aeronautics) ; Experimental data ; Ferroelectricity Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Multiferroics and related materials
Authors: Mohammed Merzouki | Oussama Khibech | Haytham Bouammali | Larbi El Farh | Allal Challioui | Boufelja Bouammali
Source: Journal Of Biochemical Technology (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Chromone–Thiophene Hybrids as Non-Peptidic Inhibitors of SARS-CoV-2 Mpro: Integrated ADME, Docking, and Molecular Dynamics Approach The SARS‑CoV‑2 main protease (Mpro) is indispensable for viral polyprotein maturation and therefore constitutes a prime antiviral drug target. Guided by drug‑likeness metrics, we designed a focused series of chromone‑thiophene derivatives (M1-M4) that combine a rigid, π‑rich chromone core with a sulfur‑containing hydrophobic anchor. SwissADME calculations revealed that progressive hydroxylation (0-2 OH) endows the series with ideal physicochemical parameters (MW 228-260 g mol⁻¹, cLogP 2.5-3.1, T Chromone ; ADME ; Docking (animal) ; Chemistry ; Stereochemistry ; Pharmacology ; Biochemistry ; Biology ; Medicine ; In vitro Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Lei Qin | Xijian Yi | Wenxi Yu | Juan Cheng | Shengwen Ou | Qiong Xue | Haiyun Jiang
Source: Polymers (article, 2025-06-14)
Field: Materials Science — Polymers and Plastics

Molecular Dynamics Simulation of Plasticizing Effect of Mixed Dioctyl Phthalate and Isosorbide Diheptanoate on Polyvinyl Chloride Material A molecular dynamics simulation was adopted to investigate the plasticizing effect of polyvinyl chloride (PVC) and its mechanism by blending isosorbide heptylate (SDH) with the traditional plasticizer dioctyl phthalate (DOP) and to explore the feasibility of SDH partially replacing DOP in PVC film. The results demonstrated that the difference in the solubility parameter between SDH and PVC was smaller than that between DOP and PVC, indicating the superior compatibility of SDH with PVC. This enhanced compatibility was further supported by the significantly higher interaction energy between SDH and PVC compared to that between DOP and PVC, primarily attributed to the stronger interactions formed between the polar functional groups in the SDH molecules and the PVC's molecular chains. The analysis of the glass transition temperature demonstrated that the plasticizing effect of the SDH/DOP mixed plasticizer on the PVC exhibited intermediate behavior between that of pure SDH and DOP systems, showing a decreasing trend with an increasing proportion of SDH. An analysis of the radial distribution function further confirmed that the probability of hydrogen bond formation between the SDH and PVC molecules was significantly higher than that between DOP and PVC, contributing to the strong interaction between the SDH and PVC. From the analysis of the plasticizer's diffusion, it was clearly concluded that the migration resistance of SDH was superior to that of DOP. These research findings can provide fundamental data and guidance for the strategy of partially replacing DOP with SDH. Isosorbide ; Phthalate ; Polyvinyl chloride ; Chlorinated polyvinyl chloride ; Plasticizer ; Materials science ; Molecular dynamics ; Organic chemistry ; Chemical engineering ; Polymer chemistry ; Composite material ; Chemistry ; Computational chemistry Polymer Science and PVC ; Polymer Nanocomposites and Properties ; Polymer Nanocomposite Synthesis and Irradiation