jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kaveh Rahmani | Callum Branfoot | Mahdi Bodaghi
Source: Virtual and Physical Prototyping (article, 2025-11-24)
Field: Materials Science — Polymers and Plastics

Bio-derived PA11/bamboo charcoal/glass fibre composites for fused filament fabrication, warpage control, strength and flame retardancy Adoption of polyamide-11 (PA11) in fused-filament fabrication (FFF) has been limited by warpage, trade-offs between stiffness/strength and toughness at service temperatures, and reliance on non-sustainable flame-retardant packages. To address these challenges, a bio-derived library of PA11 composites was formulated and FFF-printed by compounding bamboo charcoal (BC, 0–5 wt.%) with or without glass fibre (GF, 30 wt.%). Filaments were extruded and specimens were characterised for warpage, wettability, thermo-mechanical response, flammability, and mechanical performance (tensile/flexural/impact/hardness) from 23-90°C. Warpage was suppressed from 3.81 mm in PA11 to ∼0.1 mm with 3 wt.% BC + 30 wt.% GF (∼97% reduction), indicating effective shrinkage control during printing. Mechanical performance was elevated: ultimate tensile strength reached 76.5 MPa in the hybrid, with increased hydrophobicity and improved high-temperature stiffness retention. Horizontal burning rate was lowered by up to 61.9% versus PA11, evidencing char-forming and barrier effects of BC with GF. Architected honeycomb meta-bio-composites were also printed, exhibiting quasi-zero-stiffness force regulation and high specific energy absorption (655 J/kg at 50% compression), highlighting utility for energy dissipators and overload protection. Sustainable, FFF-printable PA11/BC/GF formulations are therefore evidenced to deliver lightweight, durable candidates for automotive, robotic, and protective-sport applications while clarifying processing – structure – property relationships for functional PA11. Ultimate tensile strength ; Toughness ; Compounding ; Fabrication ; Stiffness ; Shrinkage ; Honeycomb ; Honeycomb structure ; Bamboo charcoal ; Deformation (meteorology) Natural Fiber Reinforced Composites ; Flame retardant materials and properties ; Cellular and Composite Structures
Authors: Zi-Xiang Tong | Yange Suo | Shaozheng Zhang | Jianhui Yang
Source: Materials (article, 2025-08-07)
Field: Materials Science — Materials Chemistry

Spin-Polarized DFT+U Study of Surface-Functionalized Cr3C2 MXenes: Tunable Electronic and Magnetic Behavior for Spintronics Surface functionalization is key for tuning the electronic and magnetic properties essential in spintronics, yet its impact on chromium-based MXenes (Cr<sub>3</sub>C<sub>2</sub>T<sub>2</sub>) is not fully understood. Using spin-polarized DFT+<i>U</i>, this study investigates how O, F, and OH groups modify the magnetic state, electronic structure, and Curie temperature. Functionalization dramatically changes magnetism: O termination gives ferromagnetism, while F and OH yield ferrimagnetism. Our results show surface functionalization effectively adjusts the Curie temperature, critical for spintronic materials. The electronic character is highly functional group dependent: pristine Cr<sub>3</sub>C<sub>2</sub> is half-metallic, Cr<sub>3</sub>C<sub>2</sub>O<sub>2</sub> metallic, and Cr<sub>3</sub>C<sub>2</sub>F<sub>2</sub>/Cr<sub>3</sub>C<sub>2</sub>(OH)<sub>2</sub> semiconducting with narrow gaps. Structures with dynamic stability are analyzed through phonon spectroscopy. These findings provide fundamental insights into controlling MXene properties via surface functionalization, guiding the design of next-generation spintronic materials. Spintronics ; MXenes ; Surface modification ; Magnetism ; Materials science ; Condensed matter physics ; Ferrimagnetism ; Ferromagnetism ; Density functional theory ; Curie temperature ; Electronic structure ; Nanotechnology ; Chemistry ; Physics ; Computational chemistry ; Physical chemistry ; Magnetization ; Magnetic field ; Quantum mechanics MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: K. Araki | V. B. Rajan | Liping Wang
Source: ACS Applied Electronic Materials (article, 2025-10-24)
Field: Materials Science — Polymers and Plastics

Maximizing Infrared Transmission Contrast upon Phase Transition of Thermally Grown Vanadium Dioxide Thin Films by Rapid Thermal Processing Pristine vanadium dioxide (VO2), an insulator-to-metal transition (IMT) material, is grown via furnace oxidation followed by rapid thermal annealing with forming gas (5% H2/95% N2) which reduces surface over-oxides such as V2O5 formed during the oxidation. The evolutional IMT behaviors of the thermochromic film and vanadium oxide states over different reduction times are systematically studied with temperature-dependent infrared spectrometry, electrical resistivity, and X-ray diffraction measurements. After optimally reducing surface over-oxides to VO2, infrared transmission contrast upon phase transition is enhanced to 46% (at 9 μm wavelength) compared to 23% from full oxidation without any reduction. Moreover, the pristine VO2 thin film obtained from thermal oxidation and optimal reduction processes exhibits sharp phase transition and narrow thermal hysteresis within 2–4 °C in both infrared transmission and electrical resistivity, which are comparable to the best quality VO2 prepared by other sophisticated fabrication techniques. The thermally grown method presented here would facilitate the scalable fabrication of high-quality VO2 thin films and tunable radiative coatings for high-performance thermal control applications. Thin film ; Infrared ; Thermal oxidation ; Fabrication ; Annealing (glass) ; Vanadium oxide ; Phase transition ; Vanadium ; Transition metal Transition Metal Oxide Nanomaterials ; Infrared Target Detection Methodologies ; Gas Sensing Nanomaterials and Sensors
Authors: Tobias M. Schmidt | A. Reiners | M. T. Murphy | Gaspare Lo Curto | C. J. A. P. Martins | P. Huke
Source: Monthly Notices of the Royal Astronomical Society (article, 2025-04-16)
Field: Chemistry — Spectroscopy

Validation of the ESPRESSO wavelength calibration using iodine absorption cell spectra ABSTRACT High-quality wavelength calibration is crucial for science cases like radial-velocity studies of exoplanets, the search for a possible variation of fundamental constants, and the redshift drift experiment. However, for state-of-the-art spectrographs, it has become difficult to verify the wavelength calibration on sky because no astrophysical source provides spectra with sufficiently stable or accurate wavelength information. We therefore propose to use iodine absorption cells to validate the wavelength calibration. Observing a bright and featureless star through the iodine cell emulates an astrophysical target with exactly known spectral features that can be analysed like any other science target, allowing to verify the wavelength calibration derived from the internal calibration sources and to identify systematics in the data processing. As demonstration, we temporarily installed an $\mathrm{I_2}$ absorption cell at ESPRESSO. Employing a full forward modelling approach of the $\mathrm{I_2}$ spectrum, including the instrumental line-spread function, we demonstrate wavelength calibration accuracy at the level of a few $\mathrm{m\,s^{-1}}$. We also show that wavelength measurements do depend on the geometry of the light-injection into the spectrograph fibers. This highlights the importance of probing exactly the same light path as science targets, something not possible with internal calibration sources alone. We also demonstrate excellent radial-velocity stability at the ${{&amp;lt; 20\, \mathrm{cm\,s^{-1}}}}$ level in a full end-to-end fashion, from sky to data product. Our study therefore showcases the great potential of absorption cells for the verification and long-term monitoring of the wavelength calibration as well as the unique insights they can provide. Physics ; Calibration ; Spectral line ; Wavelength ; Absorption (acoustics) ; Absorption spectroscopy ; Iodine ; Optics ; Astrophysics ; Astronomy ; Materials science Spectroscopy and Laser Applications ; Analytical Chemistry and Sensors ; Atomic and Subatomic Physics Research
Authors: Tikam C Soni | Manoranjan Kumar Manoj | Mahima Verma | Manwendra K. Tripathi
Source: Journal of Molecular Graphics and Modelling (article, 2025-02-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Supercapacitor Materials Database Generated using Web Scrapping and Natural Language Processing Supercapacitor ; Computer science ; World Wide Web ; Database ; Chemistry ; Capacitance Supercapacitor Materials and Fabrication ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Sudhanshu Singh | Ranjna Kumari | Zunjarrao Kamble
Source: Journal of Reinforced Plastics and Composites (article, 2025-12-28)
Field: Materials Science — Polymers and Plastics

Sustainable bio-based smart and intelligent composites: A review Bio-based smart composites have rapidly evolved as sustainable alternatives to petroleum-based materials, integrating renewable feedstocks with advanced functionalities. This review analyses recent advancements in bio-based matrices and bio-epoxy reinforced with natural fibres and cellulose nanocrystals, examining their mechanical performance, thermal stability, and environmental benefits. It critically examines the integration of innovative technologies, including embedded sensors, conductive nanofillers, shape-memory polymers, and self-healing systems, with a focus on design principles, actuation capabilities, and practical challenges in composite manufacturing. Manufacturing methods are evaluated for sustainability, process efficiency, and biocompatibility of materials. Life cycle assessment methodologies reveal that bio-based composites can achieve reduction in carbon footprint compared to glass fibre-reinforced plastics when integrated with end-of-life recycling or composting schemes. Nevertheless, persistent challenges remain in moisture resistance, thermal stability, cost-effectiveness, and the standardisation of testing protocols. Future research directions include the 4D printing of stimuli-responsive biocomposites, vitrimer chemistry, integration of AI in design and quality control, and development of policy frameworks for commercial adoption. Applications span robotics, wearable electronics, and smart packaging across multiple industries. Comprehensive synthesis of material innovations, processing technologies, environmental assessments, and regulatory landscapes provides a roadmap for developing sustainable, smart composites in the aerospace, automotive, construction, healthcare, and energy sectors. Carbon footprint ; Life-cycle assessment ; Renewable energy ; Process (computing) ; Smart material ; Material selection ; Environmental impact assessment ; Sustainable development Natural Fiber Reinforced Composites ; Polymer composites and self-healing ; Advanced Cellulose Research Studies
Authors: Lorenzo Tagliazucchi | Maria Paola Costi
Source: Journal of Medicinal Chemistry (article, 2025-12-23)
Field: Chemistry — Spectroscopy

Mass Spectrometry Proteomics: A Key to Faster Drug Discovery Mass spectrometry (MS)-based proteomics is a disruptive platform in drug discovery that offers an exhaustive view of the proteome's complexity. Focusing on bottom-up MS proteomics, this technology enables high-throughput analysis of protein expression, interactions, and modifications, far surpassing the capabilities of traditional single-protein methods. The MS proteomics toolbox is essential in both early- and late-stage development of new drugs. The techniques discussed here, such as unlabeled and labeled proteomics and chemoproteomic approaches (e.g., thermal proteome profiling and photoaffinity labeling), facilitate target binding site exploration and the identification of putative off-targets. By accelerating the identification of new druggable proteins and supporting early biomarker discovery, MS proteomics significantly accelerates the preclinical-to-clinical transition. Ongoing progress in data acquisition, new computational tools, and artificial intelligence further enhances the high-throughput properties of these approaches, marking a significant step toward personalized medicine. Proteomics ; Drug discovery ; Proteome ; Druggability ; Mass spectrometry ; Biomarker discovery ; Identification (biology) ; Toolbox ; Photoaffinity labeling Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Click Chemistry and Applications
Authors: Iulian Berladean | Elena‐Luiza Epure | Gheorghe Simion | Aurel Simion | Irina Cârlescu | Y. Boussoualem | B. Duponchel | Nicolae Hurduc | A. Daoudi
Source: Liquid Crystals (article, 2025-04-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chiral unsymmetrical bent-shaped dimers exhibiting cholesteric phases: synthesis, characterisation and liquid crystalline properties International audience Materials science ; Liquid crystal ; Liquid crystalline ; Bent molecular geometry ; Cholesteric liquid crystal ; Crystallography ; Composite material ; Optoelectronics Liquid Crystal Research Advancements ; Photochromic and Fluorescence Chemistry ; Molecular spectroscopy and chirality
Authors: Jialing Yao | Qian Pei | Yan Ping Xin | Wei Qiao | Jiaxin Yao | Yue Xuan | Hongyan Guo | Ledan Qi | Junfeng Hui | Daidi Fan
Source: Nano Research (article, 2025-09-02)
Field: Materials Science — Biomaterials

Nanocomposite cascading sequential treatment hydrogel patch for postoperative tumor elimination, immune regulation and tissue regeneration after melanoma surgery To address postoperative melanoma issues of high recurrence and poor wound healing, we developed a nanocomposite hydrogel wound patch (M<sub>xNd/yCe</sub>@M SAC) for cascade sequential therapy. Methotrexate (MTX) loaded Nd/Ce-doped mesoporous bioactive glass was encapsulated in a sulfobetaine-polyacrylamide-carboxymethyl chitosan hydrogel via thermal polymerization. Under the acidic microenvironment of the residual tumor, the amide bonds in M<sub>xNd/yCe</sub>@M SAC are broken, releasing M<sub>xNd/yCe</sub>@M. M<sub>xNd/yCe</sub>@M targets tumor cells, and the combined therapy of mild photothermal treatment and chemotherapy ablates tumor cells. Subsequently, the continuously released MTX down-regulates the expression of pro-inflammatory factors and reshapes the immune microenvironment. Finally, M<sub>xNd/yCe</sub>@M disintegrates, releasing Si<sup>4+</sup>, Ca<sup>2+</sup>, P<sup>5+</sup> and Ce<sup>3+</sup> ions, which can effectively promote angiogenesis and tissue repair. In the postoperative melanoma model, this method effectively cleared the residual tumors after surgery, shortened the inflammatory period, and promoted tissue regeneration. In conclusion, the nanocomposite hydrogel wound patch for cascade sequential treatment prepared in this study has excellent anti-tumor, immune regulation and tissue repair properties, providing prospective insights for the postoperative treatment of malignant melanoma. Regeneration (biology) ; Melanoma ; Nanocomposite ; Immune system ; Surgery ; Medicine ; Biomedical engineering ; Materials science ; Cancer research ; Nanotechnology ; Biology ; Cell biology ; Immunology Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research
Authors: Anil Balajirao Dapkekar | Naveen Jakkula | Pradip S. Waghmare | Gedu Satyanarayana
Source: Tetrahedron Chem (article, 2025-11-26)
Field: Chemistry — Organic Chemistry

Electrochemically driven strategies: Recent developments in chalcogenation (S/Se/Te) of organic molecules <h2>Abstract</h2> Organochalcogen-containing (e.g., sulfur, selenium, and tellurium) molecules are indispensable in pharmaceuticals, natural products, agrochemicals, and materials science. Chalcogen-containing compounds exhibit unique activity, reactivity, and tunable properties, from the bioactive cores of pharmaceuticals to the functional backbones of catalysts and semiconductors. Yet, their synthesis has long relied on methods that often require stoichiometric oxidants, hazardous reagents, or transition metals, limiting sustainability and functional group tolerance. Electrochemical synthesis has emerged as a promising green alternative, utilizing electrons as traceless redox agents to facilitate the selective formation of C–X (X = S, Se, and Te) bonds under mild and sustainable conditions. In recent years, this approach has experienced remarkable growth, showcasing diverse strategies, including direct C–H functionalization, annulation/cascade cyclization, multicomponent reactions, and difunctionalization, with a broad substrate scope, exceptional selectivity, and compatibility for the late-stage functionalization of organic molecules. This review encompasses recent developments (March 2024–July 2025) in electrochemical chalcogenation, detailing reaction designs, mechanistic insights, and sustainability considerations, and outlines future opportunities for expanding the scope and industrial applicability of this electrochemical tool. We hope this review will serve as a base for future advancements in electrochemical chalcogenation strategies. Organic molecules ; Electrochemistry ; Limiting ; Scope (computer science) ; Sustainability ; Organic synthesis ; Hazardous waste Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Organoselenium and organotellurium chemistry
Authors: Boshra M. Awad | Heba Goda | M. El-Kelany | Ehab E. Khozemy
Source: Polymers for Advanced Technologies (article, 2025-02-01)
Field: Materials Science — Polymers and Plastics

Study of Gelatin Copolymer Hydrogel Based Polyaniline and Correlation Between Structure and Reactivity of Substituted Polyaniline Based Gelatin Solution as Gamma Radiation Dosimeters ABSTRACT Polyaniline and its derivatives based on polymer solution and hydrogels were prepared in situ to be used as colorimetric dosimeters using green nontoxic and cheap polymers as gamma radiation dosimeters. The prepared polymer hydrogel and solutions were characterized by their transparency and were highly applicable for gamma radiation dosimetry. Polymerization was carried out in two systems, based on gelatin solution, and (gelatin/acrylamide/polyvinyl alcohol) (G/PAm/PVA) hydrogel. Different dosimetric parameters, absorption spectra, response curves, sensitivity, G‐value, and relative stability were studied. The two systems showed remarkable colorimetric changes from blue to green and excellent color stability for a long period under different storage conditions of light and dark. The applicable dose range was from 0 up to 40 kGy and 0 up to 15 kGy for the solution and hydrogel system, respectively. Also, Hammett correlation between the structure of PANI and its p‐OCH 3 , p‐CH 3 , p‐OH, and p‐Cl derivatives using the time of radiation exposure instead of reaction rate was investigated through the (σ)‐log k/k 0 plot. The linear plot with slope (ρ) equals to (+1.143) indicated that the sensitivity of (PANI) is enhanced by electron withdrawal substituents. The results obtained confirmed that protonation occurs, which decreases the density of the electrons on the nitrogen atom, facilitating its cleavage by radiation, and leading to fast degradation into lower molecular components. Materials science ; Gelatin ; Dosimeter ; Polyaniline ; Polymer ; Polymerization ; Self-healing hydrogels ; Polyvinyl alcohol ; Nuclear chemistry ; Analytical Chemistry (journal) ; Chemical engineering ; Polymer chemistry ; Radiation ; Organic chemistry ; Composite material ; Chemistry ; Optics Conducting polymers and applications ; Analytical Chemistry and Sensors ; Gas Sensing Nanomaterials and Sensors
Authors: Ya‐Wen Yang | Ke Xu | Zining Zhou | Ming‐Liang Jin | Ryo Tsunashima | Takayoshi Nakamura | Chao‐Yang Chai | Qiong Ye
Source: Chemical Science (article, 2025-11-17)
Field: Materials Science — Polymers and Plastics

Organic cation conformational flexibility governs mechanical response in organic–inorganic hybrid materials Organic-inorganic hybrids, that couple the structural design flexibility of organics and the rigidity of inorganic lattices, are gaining attention as next-generation stimuli-responsive materials for adaptive actuation applications. Understanding and controlling mechanical responses in organic-inorganic hybrids is vital for the development of smart materials. Herein, we designed and introduced five- and six-membered ring cations with distinct conformational rigidities to obtain two hybrid metal-halide crystals, (Hmpy)PbI<sub>3</sub> (1, Hmpy = 2-hydroxymethyl-pyrrolidinium) and (Hmpi)PbI<sub>3</sub> (2, Hmpi = 2-hydroxymethyl-piperidinium). Compound 1 exhibits a moderate reversible deformation of 5% with pronounced shape-locking. In contrast, compound 2 shows a large reversible deformation up to 17%. Structural and variable-temperature Raman analyses establish the adaptability of organic cations as the governing factor for ferroelastic strain modulation, operating through controlled ring dynamics and lattice slippage mechanisms. These results establish a clear structure-mechanics relationship: conformational rigidity promotes shape-locking, while enhanced conformational flexibility enables greater actuation freedom. Decoding the structural code behind mechanical response offers a rational basis for designing adaptive crystals with shape memory function. Rigidity (electromagnetism) ; Flexibility (engineering) ; Slippage ; Rational design ; Structural rigidity ; Raman spectroscopy ; Lattice (music) ; Deformation (meteorology) ; Molecular dynamics Polymer composites and self-healing ; Advanced Materials and Mechanics ; Dielectric materials and actuators
Authors: Tomáš Tobrman | Václav Hron
Source: Molecules (review, 2025-08-13)
Field: Chemistry — Organic Chemistry

Trisubstituted Alkenes as Valuable Building Blocks The stereoselective synthesis of trisubstituted alkenes has become a key topic in modern organic chemistry. At the same time, trisubstituted alkenes also serve as valuable starting materials for a wide range of transformations. However, it remains unclear to what extent these alkenes are utilized in comparison to their mono- and disubstituted counterparts. This review aims to provide a comprehensive overview of fundamental transformations involving all-carbon-substituted trisubstituted alkenes. The first section focuses on additions of carbon, oxygen, and nitrogen nucleophiles, as well as halogenation and carboxylation reactions. The second part discusses oxidative cleavage processes, while the final section addresses the cyclization and cycloisomerization reactions of trisubstituted alkenes. Chemistry ; Nucleophile ; Carboxylation ; Halogenation ; Cycloisomerization ; Stereoselectivity ; Organic chemistry ; Alkene ; Combinatorial chemistry ; Catalysis Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Oxidative Organic Chemistry Reactions