jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tank R. Seling | Mackenzie Songsart-Power | Amit Kumar Shringi | Janak Paudyal | Fei Yan | Tej B. Limbu
Source: Preprints.org (review, 2025-02-18)
Field: Materials Science — Materials Chemistry

Ti₃C₂Tₓ MXene-Based Hybrid Photocatalysts in Organic Dye Degradation: A Review This review provides an overview of the fabrication methods for Ti₃C₂Tₓ MXene-based hybrid photocatalysts and evaluates their role in degrading organic dye pollutants. Ti₃C₂Tₓ MXene has emerged as a promising material for hybrid photocatalysts due to its high metallic conductivity, excellent hydrophilicity, strong molecular adsorption, and efficient charge transfer. These properties facilitate faster charge separation and minimize electron-hole recombination, leading to exceptional photodegradation performance, long-term stability, and significant attention in dye degradation applications. Ti₃C₂Tₓ MXene-based hybrid photocatalysts significantly improve dye degradation efficiency, as evidenced by higher percentage degradation and reduced degradation time compared to conventional semiconducting materials. This review also highlights computational techniques employed to assess and enhance the performance of Ti₃C₂Tₓ MXene-based hybrid photocatalysts for dye degradation. It identifies the challenges associated with Ti₃C₂Tₓ MXene-based hybrid photocatalyst research and proposes potential solutions, outlining future research directions to address these obstacles effectively. Degradation (telecommunications) ; Photocatalysis ; Materials science ; Environmental science ; Chemistry ; Chemical engineering ; Computer science ; Catalysis ; Organic chemistry ; Telecommunications ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Jan Rettig | Michael Gölz | Christina M. Thiele
Source: Magnetic Resonance in Chemistry (article, 2025-04-20)
Field: Chemistry — Spectroscopy

Synthesis and Application of a Hydrophobic Polyglutamate Bearing a Triphenylphosphine Group for the Orientation of Pharmaceutically Active Compounds and the Measurement of Residual Dipolar Couplings We present a novel homopolyglutamate-based lyotropic liquid crystal, bearing a bulky and hydrophobic triphenylphosphine side chain. We successfully applied it as an alignment medium for measuring RDCs in artemisinin, an antimalarial drug, galantamine, used to treat Alzheimer's disease, and vincamine, a cerebral vasodilator and potential anticancer agent. Our results show that this alignment medium is of high interest for elucidating compounds characterized by high complexity and relevance in the research field of small molecule pharmaceuticals. Chemistry ; Residual dipolar coupling ; Combinatorial chemistry ; Chloroform ; Molecule ; Dipole ; Computational chemistry ; Organic chemistry Molecular spectroscopy and chirality ; Analytical Chemistry and Chromatography ; Protein Structure and Dynamics
Authors: Honggyu Kim | Kay-Hyeok An | Byung-Joo Kim
Source: Batteries (article, 2025-04-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Preparation of Mesoporous Boron-Doped Porous Carbon Derived from Coffee Grounds via Hybrid Activation for Carbon Capture and Storage The increasing concentration of carbon dioxide (CO2) in the atmosphere necessitates the development of efficient carbon capture and storage (CCS) technologies. Among these, adsorption-based methods using porous carbon (PC) have attracted considerable attention due to their low energy requirements and cost-effectiveness. Biomass waste-derived porous carbon is particularly attractive as a sustainable alternative, offering environmental benefits and high-value applications with low costs. In this study, coffee grounds (CGs) were selected as a precursor due to their abundance and cost-effectiveness compared with other biomass wastes. To improve the pore characteristics of CG-derived carbon (CCG), boric acid treatment was applied during carbonization followed by steam activation to prepare boron-doped CG-derived porous carbon (B-PCG). The N2/77K adsorption–desorption isotherms revealed a significant increase in the specific surface area and total pore volume of B-PCG from 1590 m2/g and 0.71 cm3/g to 2060 m2/g and 1.01 cm3/g, respectively, compared with PCG. Furthermore, high pressure CO2 adsorption analysis at 298 K up to 50 bar showed an approximately 50% improvement in CO2 adsorption capacity for B-PCG compared with PCG. These results suggest that boron doping is an effective strategy to optimize the pore structure and adsorption performance of biomass-derived porous carbon materials for CCS application. Boron ; Carbon fibers ; Mesoporous material ; Materials science ; Doping ; Porosity ; Chemical engineering ; Nanotechnology ; Chemistry ; Catalysis ; Organic chemistry ; Composite material ; Optoelectronics ; Composite number Supercapacitor Materials and Fabrication ; Catalysis for Biomass Conversion ; Catalytic Processes in Materials Science
Authors: Carlos J. Ruestes | Diana Farkas | Joshua Snyder
Source: MRS Bulletin (article, 2025-04-02)
Field: Materials Science — Materials Chemistry

Nanoporous metals under extremes Abstract Tailored control of the pattern forming instability that is initiated through selective dissolution in metal alloys has enabled the production of high-performing nanoporous metals. Nanoporous metals are “forged in fire,” evolving from exposure to harsh environments. This makes them uniquely adapted to extreme conditions with the potential for service in applications that require tolerance to corrosive environments, high-rate mechanical loading, and high-energy irradiation. Nanoporous metals are metastable structures and successful integration into extreme applications requires an atomistic understanding of how nanoporous morphologies evolve under relevant conditions. In this article, we explore our existing understanding of the evolution of nanoporous metals within extreme environments and how that understanding can be used to design mitigation strategies to drive operational longevity. Graphical abstract Nanoporous ; Materials science ; Nanotechnology ; Environmental science Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Anodic Oxide Films and Nanostructures
Authors: Benjamin X. Shi | Andrew Rosen | Tobias Schäfer | Andreas Grüneis | Venkat Kapil | Andrea Zen | Angelos Michaelides
Source: Nature Chemistry (preprint, 2025-08-13)
Field: Materials Science — Materials Chemistry

An accurate and efficient framework for modelling the surface chemistry of ionic materials Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces that are crucial to advancing applications in heterogeneous catalysis, energy storage and greenhouse gas sequestration. Unfortunately, achieving the accuracy needed for reliable predictions has proven challenging. Density functional theory, widely used for its efficiency, can be inconsistent, necessitating accurate methods from correlated wavefunction theory. But high computational demands and substantial user intervention have traditionally made correlated wavefunction theory impractical to carry out for surfaces. Here we present an automated framework that leverages multilevel embedding approaches to apply correlated wavefunction theory to the surfaces of ionic materials with computational costs approaching those of density functional theory. With this framework, we reproduce experimental adsorption enthalpies for a diverse set of 19 adsorbate-surface systems. We further resolve debates on the adsorption configuration of several systems, while offering benchmarks to assess density functional theory. This framework is open source, facilitating the routine application of correlated wavefunction theory to complex problems involving the surfaces of ionic materials. Ionic bonding ; Computer science ; Surface (topology) ; Chemistry ; Mathematics ; Ion ; Organic chemistry ; Geometry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors
Authors: Shuo Yang | Hao Chen | Ding Luo
Source: Green energy and fuel research. (review, 2025-04-22)
Field: Materials Science — Materials Chemistry

A Comprehensive Review of Thermoelectric Generators from Micropower Supply to Kilowatt System Review A Comprehensive Review of Thermoelectric Generators from Micropower Supply to Kilowatt System Shuo Yang, Hao Chen and Ding Luo * Shaanxi Key Laboratory of New Transportation Energy and Automotive Energy Saving, Chang’an University, Xi’an 710064, China * Correspondence: Ding_L@outlook.com Received: 14 March 2025; Revised: 9 April 2025; Accepted: 10 April 2025; Published: 22 April 2025 Abstract: Energy crisis and carbon emissions are two increasingly prominent issues in our society. As one of the clean energy sources, thermoelectric power generation is a promising alternative energy technology to convert heat into electricity. As long as there is a heat source, thermoelectric generators can provide electricity for watches, sensors, electronics, spacecraft, etc., and can also be used to recover waste heat, such as automobile exhaust heat, industrial waste heat, ship waste heat, etc. This study proposes a novel classification paradigm based on power output (microwatt, 1 W–1 kW, &gt;1 kW), systematically revealing the technological characteristics at each power level: the microwatt level relies on flexible materials and compatibility with human body heat, while the kilowatt level requires the integration of high-temperature materials and optimized thermal management. The study also demonstrates that performance can be significantly enhanced through asymmetric geometric designs and non-equilibrium synthesis processes. This work provides a comprehensive design framework, from material innovation to large-scale integration, for next-generation thermoelectric systems, addressing the theoretical gap in techno-economic analysis. Micropower ; Thermoelectric effect ; Thermoelectric generator ; Automotive engineering ; Electrical engineering ; Business ; Engineering ; Power (physics) ; Physics Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Thermal Radiation and Cooling Technologies
Authors: Nguyễn Xuân Trường | Ramar Rajamanikandan | Kandasamy Sasikumar | Heongkyu Ju
Source: Materials (article, 2025-04-02)
Field: Materials Science — Materials Chemistry

Smartphone-Assisted Plasmonic Nanosensor for Visual and Specific Sensing of Toxic Cyanide Ions by β−Cyclodextrin Templated Gold-Rich/Silver Bimetallic Alloy Nanoparticles As cyanide ion (CN<sup>-</sup>), an ecologically harmful pollutant, has received incessant attention with growing industrialization on a global scale, the capability of on-site monitoring of CN<sup>-</sup> contamination becomes increasingly crucial. In this work, we have fabricated a simplistic plasmonic-sensing platform for CN<sup>-</sup>, which can be combined with the human naked eye for visual monitoring. The main sensor part consisted of β-Cyclodextrin (β-CD)-decorated gold-rich silver bimetallic alloy nanoparticles (β-CD-Ag/Au-rich alloy NPs), while a sensing analysis was performed by a spectrophotometer or smartphone, where optical data gathered by its camera were analyzed by RGB color sensing. Upon the introduction of various CN<sup>-</sup> quantities into β-CD-Ag/Au-rich alloy NPs, the spectral peak of the surface plasmon resonance (SPR) shifted from 488 nm to 496 nm. This redshift indicated a strong etching reaction between alloy NPs and CN<sup>-</sup>, demonstrating a ultrahigh detection sensitivity, i.e., a limit of detection (LOD) of 0.24 nM. During the formation of metal-cyano complexes in the CN<sup>-</sup>-induced etching response of β-CD-Ag/Au-rich alloy NPs, we observed a naked-eye discernible color change from brownish-red to colorless, allowing for naked-eye monitoring. The smartphone could also analyze the colorimetric response for such an etching process via RGB color sensing, demonstrating a LOD of 1.35 nM, being still less than the maximum concentration (1.91 nM) in drinking water, which is allowable by the World Health Organization (WHO). The straightforwardness and very high sensitivity of the proposed technique for CN<sup>-</sup> detection using alloy nanoparticles with a smartphone may hold promise for simplistic, affordable in-field examinations of CN⁻ in water. Naked eye ; Bimetallic strip ; Cyanide ; Materials science ; Surface plasmon resonance ; Alloy ; Nanosensor ; Plasmon ; Detection limit ; Etching (microfabrication) ; Nanotechnology ; Bimetal ; Nanoparticle ; Silver nanoparticle ; Photochemistry ; Metal ; Optoelectronics ; Chemistry ; Metallurgy ; Chromatography Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Ercan Oğuz | Gizem Sertkaya Tulek | Elsevar Asadove | Adnan Çetin | Fikret Türkan
Source: Biotechnology and Applied Biochemistry (article, 2025-11-21)
Field: Chemistry — Organic Chemistry

Dual Inhibition of AChE and GST by 1,2,4‐Triazine‐3‐Amine: Integrated Biochemical, Computational, and Hepatotoxicity Insights 1,2,4-Triazine-3-amines (TzAs) are a group of compounds having a triazine ring and generally have a heterocyclic structure containing three nitrogen atoms. Studies have revealed that these compounds may exhibit antitumor, antimicrobial, anti-inflammatory, and antiviral properties. For this reason, they are examined as potential drug candidates in pharmaceutical research. In this study, the cytotoxic effect of the TzA molecule on the human hepatocellular carcinoma cell line (HepG2) was examined at 24 and 48 h. TzA solutions were prepared at a concentration of 200-3.125 µM using both 5% dimethyl sulphoxide (DMSO) and distilled water as solvents. MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) colorimetric assay was used for in vitro cytotoxicity study. When the results were evaluated, it was seen that cell viability decreased significantly in parallel with the concentration in both 24 and 48 h. In the other stage of the study, the inhibitory effect of the TzA molecule on glutathione S-transferase (GST) and acetylcholinesterase (AChE) enzymes was examined. IC<sub>50</sub> values were found to be 9.365 and 10.043 µM, respectively, while Ki values were determined as 4.369 ± 0.121 and 3.356 ± 1.669 µM, respectively. Tacrin (Tac) and ethacrynic acid (INN) were used as standard drugs. Ki values of the standards for both enzymes were found to be 3.613 ± 0.524 and 2.918 ± 0.455 µM, respectively. As a result, it was shown that TzA was a better inhibitor for the AChE enzyme. Furthermore, the binding energies, amino acid residues, and bond lengths of the complexes were determined by molecular docking of the TzA molecule with selected proteins. Cytotoxicity ; Enzyme ; Glutathione ; In vitro ; Cell culture ; Viability assay ; Acetylcholinesterase ; MTT assay ; Aché Synthesis and Characterization of Heterocyclic Compounds ; Enzyme function and inhibition ; Glutathione Transferases and Polymorphisms
Authors: Simian Sun | Shimao Yang | Yu Qiu | Jun Ding | Wanze Wang | Fuqing Wu | Guo‐Qiang Chen
Source: National Science Review (article, 2025-11-10)
Field: Materials Science — Biomaterials

Life cycle design of polyhydroxyalkanoates (PHA) The global plastic crisis demands sustainable polymer design and production across the full life cycle. Polyhydroxyalkanoates (PHAs), a family of biodegradable polyesters produced by microorganisms, provide a representative model for circular material development and applications. This review summarizes advances in microbial chassis engineering, seawater-based <i>Halomonas</i> biomanufacturing, and low-energy downstream processing that together reduce freshwater use, energy input, and process complexity. The structural versatility of PHA supports applications ranging from compostable packaging to long-term biomedical devices. End-of-life options, including biodegradation, anaerobic digestion, and chemical recycling, enable efficient material recovery, and reintegration into natural carbon cycles. Life cycle assessments consistently show reductions in greenhouse-gas emissions, fossil-resource dependence, and marine eutrophication relative to conventional plastics. Remaining challenges include lowering production costs, improving material performance, and developing standardized biodegradation and circular-economy frameworks. Integration on synthetic biology, materials science, and industrial ecology help shape design principles for sustainable PHA-based polymer systems. Polyhydroxyalkanoates ; Biodegradation ; Life-cycle assessment ; Chassis ; Polyester ; Bioplastic ; Carbyne ; Process (computing) biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer composites and self-healing
Authors: Joong Yeon Lim | Seonghwan Kim | M. Toyabur Rahman | Young‐Seong Kim
Source: Advanced Science (article, 2025-02-03)
Field: Materials Science — Materials Chemistry

Fabrication of Graphene Polyhedra: Unveiling New Structures, Forms, and Properties A hybrid nanoporous carbon alloy material is synthesized using a core-shell structure based on metal-organic frameworks, revealing a novel graphene polyhedral form. The presence of carbon and metal as doped cobalt carbides based on morphed graphene within the graphene polyhedra is confirmed through a combination of X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscopy, and Raman spectroscopy analyses. These novel graphene polyhedra exhibit magnetoelectric coupling properties at room temperature. The magnetic state control is verified using a magnetic probe; the changes in the magnetic state increased with a higher applied bias, and the poling direction of the magnetic phase is reversed based on the scanning direction of the probe. This discovery holds promise for future applications in ultrafast devices and carbon-based spintronics research. Polyhedron ; Fabrication ; Graphene ; Materials science ; Nanotechnology ; Geometry ; Mathematics Graphene research and applications ; Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications
Authors: Aya A. Mouhamed | Kareem Orensa | Maria Osama Mekhail | Nahed Abdel-Aziz | Amr M. Mahmoud | Dina A. El Mously
Source: BMC Chemistry (article, 2025-10-22)
Field: Chemistry — Analytical Chemistry

Synthesis and characterization of core-shell mussel inspired magnetic molecularly imprinted polymer nanoparticles for the solid phase extraction of levofloxacin in human plasma Determination of pharmaceuticals in biological matrices is crucial for pharmaceutical development, toxicological studies, and therapeutic drug monitoring. Accurate quantification of drugs in plasma requires reliable analytical techniques; however, the complexity of biological fluids hinders direct analysis without an effective sample preparation step. In this study, Fe₃O₄ was synthesized using mussel-inspired magnetic molecularly imprinted polymer nanoparticles (MIP NPs) through a single-step auto-polymerization process with levofloxacin as the template and methyldopa as the monomer. The integration of Fe₃O₄ core synthesis, self-polymerization, and molecular imprinting in a single step provides a unique and streamlined methodology, reducing fabrication complexity and time. The prepared Fe₃O₄@MIP NPs were successfully applied to extract levofloxacin from spiked human plasma. UV-spectroscopy studies confirmed selective recognition, binding efficiency, and optimization of recovery conditions, achieving approximately 93.5% recovery. The Fe₃O₄@MIP NPs demonstrated significant imprinting capability and high adsorption capacity. This approach offers a novel and cost-effective platform for rapid, selective drug extraction from complex biological matrices, with direct clinical relevance for therapeutic drug monitoring of levofloxacin in multidrug-resistant tuberculosis, particularly suited for resource-limited settings. Molecularly imprinted polymer ; Molecular imprinting ; Solid phase extraction ; Magnetic nanoparticles ; Human plasma ; Nanoparticle ; Polymer Analytical chemistry methods development ; Antibiotics Pharmacokinetics and Efficacy ; Forensic Toxicology and Drug Analysis
Authors: K. Sunil Kumar | R. Srinivasan | P. Sathyaseelan | Róbert Čep | Sachin Salunkhe | Emad Abouel Nasr
Source: Scientific Reports (article, 2025-09-26)
Field: Materials Science — Polymers and Plastics

Mechanical characterization of sisal fiber-groundnut shell powder reinforced epoxy composites This study focuses on sustainable materials across various engineering fields, specifically investigating natural fibre-reinforced composites. It examines the mechanical properties of epoxy composites reinforced with sisal fibre and groundnut shell powder through a comparative analysis. The innovative aspect of this research lies in the variety of sisal fibre and groundnut shell powder ratios used to create the composites: 100:0, 80:20, 60:40, 40:60, 20:80, and 0:100. The composites were fabricated using the hand-laying technique. To evaluate their durability, the composites underwent a series of tests, including assessments of elasticity, flexibility, impact resistance, and hardness. The samples exhibiting the best tensile, flexural, and impact strengths were subjected to a comprehensive examination using Scanning Electron Microscopy (SEM) to analyse their internal structure, identify cracks, and observe surface characteristics on the broken surfaces. The findings indicate significant variations in mechanical properties based on the different ratios of sisal fibre and groundnut shell powder used for reinforcement. The composite with a cellulose fibre to groundnut powder ratio of 20:80 demonstrated the highest tensile strength, while the composite with a 100:0 ratio exhibited superior flexural strength. Additionally, the laminate with 100% sisal fibre reinforcement exhibited enhanced impact strength, and the 60:40 ratio presented the maximum hardness. SISAL ; Ultimate tensile strength ; Flexural strength ; Shell (structure) ; Composite number ; Epoxy ; Scanning electron microscope Natural Fiber Reinforced Composites ; Mechanical Engineering and Vibrations Research