jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hyeon-Hye Kim | Cheol-Ki Cho | Ju-Hwan Kim | Hye‐Min Lee | Kay-Hyeok An | Dong-Cheol Chung | Byung-Joo Kim
Source: Batteries (article, 2025-12-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Boron-Doped Bamboo-Derived Porous Carbon via Dry Thermal Treatment for Enhanced Electrochemical Performance In this study, boron was introduced into bamboo-derived porous carbon (BPC) through dry thermal treatment using boric acid. During heat treatment, boric acid was converted to B2O3, which subsequently interacted with the oxygen-containing surface groups of BPC, leading to the formation and evolution of B–O–B and B–C bonds. This boron-induced bonding network reconstruction enhanced π-electron delocalization and surface polarity, while maintaining the intrinsic microporous framework of BPC. Among the prepared samples, B-BPC-1 exhibited an optimized balance between the conductive domains and defect concentration, resulting in lower internal resistance and improved ion transport behavior. Correspondingly, B-BPC-1 delivered a better capacitive performance than both undoped BPC and commercial activated carbon. These results indicate that controlling boron incorporation under appropriate heat-treatment conditions effectively improves charge-transfer kinetics while maintaining a stable pore morphology. The proposed dry thermal doping method provides a practical and environmentally benign route for developing high-performance porous carbon electrodes for electric double-layer capacitor applications. Boric acid ; Microporous material ; Thermal treatment ; Boron ; Carbon fibers ; Porosity ; Capacitive deionization ; Electrochemistry Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis ; Boron and Carbon Nanomaterials Research
Authors: Yoonho Lee | Yongwon Kim | Jaekwan Lim | Un-Su Kang | Jung‐Gu Kim
Source: npj Materials Degradation (article, 2025-12-15)
Field: Materials Science — Materials Chemistry

Effects of environmental factors on copper corrosion in an aerobic deep geological repository Abstract The corrosion behavior of copper in an aerobic deep geological repository (DGR) environment was investigated with respect to pH, chloride, and temperature using electrochemical tests, surface analyses, response surface methodology (RSM), and corrosion simulation. A regression model was developed using RSM to predict corrosion rates based on environmental factors. The corrosion rate increased with temperature and chloride concentration, while pH had a minimal effect. Among all factors, temperature had the most significant effect. The corrosion simulation results in the early stage of immersion were consistent with the RSM results, indicating that the RSM-based model can effectively predict copper corrosion at the initial stage. However, over time, the simulation showed that only temperature remained significant due to the depletion of reactive species caused by their slow diffusion in the DGR environment. These findings provide insight into predicting copper corrosion rates based on environmental factors in the aerobic DGR environment. Corrosion ; Copper ; Erosion corrosion of copper water tubes ; Immersion (mathematics) ; Response surface methodology ; Chloride Corrosion Behavior and Inhibition ; Metal Extraction and Bioleaching ; Concrete Corrosion and Durability
Authors: Ayesha Kausar
Source: Journal of Polymer Science and Engineering (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Epoxy nanocomposites with three-dimensional graphene reinforcements: Specifics and technical forge Epoxy resins or polyepoxides are basically reactive prepolymers having epoxide functionalities and can be cured using hardening agents to form high-performance materials. Graphene is the most widely adopted nanofiller for thermosets, and similarly modified graphene forms, like three-dimensional graphene, were investigated as a valuable reinforcing agent. Looking at the significance of three-dimensional graphene for epoxy nanomaterials, this innovative review highlights all essential aspects of these materials from basics/synthesis to properties/applications. Consequently, literature reports were observed for facile designs and processing of epoxy/three-dimensional graphene nanocomposites via solution casting, infiltration, or melt blending methods. These nanomaterials have been investigated for microstructures, thermal/mechanical stability, anticorrosion, tribology, electrical/thermal conduction, and other properties. Among applied zones, epoxy/three-dimensional graphene nanocomposites' physical attributes revealed enormous worth for electromagnetic and gamma ray shielding, corrosion protective coatings, and lubricants. Nevertheless, research seems restricted to design variations and applications of epoxy/three-dimensional graphene nanocomposites. Similarly, scientific reports lack sufficient information on interfacial and property enhancement mechanisms and foremost challenges limiting research margins on these hybrids. Hence, this article unveils the state-of-the-art of epoxy/three-dimensional graphene nanocomposites and can serve as a valuable guide for field researchers. Graphene ; Epoxy ; Nanomaterials ; Nanocomposite ; Limiting ; Oxide Graphene research and applications ; Thermal properties of materials ; Fiber-reinforced polymer composites
Authors: Emmanuel Jehanno | Romain Menegaux | Julien Mairal | Sergei Grudinin
Source: ArXiv.org (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Challenges in Non-Polymeric Crystal Structure Prediction: Why a Geometric, Permutation-Invariant Loss is Needed Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials science, accurately predicting three-dimensional non-polymeric crystal structures remains elusive. In this work, we focus on the molecular assembly problem, where a set $\mathcal{S}$ of identical rigid molecules is packed to form a crystalline structure. Such a simplified formulation provides a useful approximation to the actual problem. However, while recent state-of-the-art methods have increasingly adopted sophisticated techniques, the underlying learning objective remains ill-posed. We propose a better formulation that introduces a loss function capturing key geometric molecular properties while ensuring permutation invariance over $\mathcal{S}$. Remarkably, we demonstrate that within this framework, a simple regression model already outperforms prior approaches, including flow matching techniques, on the COD-Cluster17 benchmark, a curated non-polymeric subset of the Crystallography Open Database (COD). Set (abstract data type) ; Matching (statistics) ; Simple (philosophy) ; Key (lock) ; Crystal structure prediction ; Function (biology) Machine Learning in Materials Science
Authors: Martin L. S. Nielsen | Jack K. Pedersen | Marcus F. Nygaard | Mads K. Plenge | Henrik H. Kristoffersen | Jan Rossmeisl
Source: Faraday Discussions (article, 2025-07-10)
Field: Materials Science — Materials Chemistry

Modelling adsorbate coverage on complex alloy surfaces In order to extend catalysis theory to complex alloys and multiple adsorbates, we have to face the fact that the number of possible surface site-adsorbate combinations gets too large to calculate. We, instead, define rules for adsorbate-adsorbate interactions; specifically, blocking rules in terms of disallowed local adsorbate-adsorbate configurations. We then conduct simple simulations to investigate how different rules entail certain outcomes. For the PdAg intermetallic and PdAg solid solutions, we find that the presence of Ag atoms hinders O* species from covering the whole (111) surface, which is the case for unary Pd(111), and instead allows for adsorbed *OH species. We predict that the adsorbed *OH species improves the oxygen reduction reaction activity because they have adsorption energies at the top of the activity volcano. Experiments can use our results to distinguish between the different possible PdAg(111) alloy surface manifestations, and to better understand adsorbate coverage on complex alloys. Lastly, we use our approach on Ag<sub>14</sub>Ir<sub>16</sub>Pd<sub>30</sub>Pt<sub>14</sub>Ru<sub>26</sub> high-entropy alloys, but find that the choice of adsorbate-adsorbate interaction rules affects the oxygen reduction in less distinguishable ways compared to the binary PdAg alloys. Alloy ; Materials science ; Chemistry ; Metallurgy Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Electrocatalysts for Energy Conversion
Authors: Sreedhar Pandiri | Samuel Talari | Shirish Kumar Kodadi | N. P. S. Acharyulu | Hemambika Sadasivuni | Vishnu Kumar Khandelwal
Source: Oriental Journal Of Chemistry (article, 2025-06-25)
Field: Materials Science — Materials Chemistry

Nano-Engineered Catalysts a New Frontier in Catalyst Chemistry The research investigates how nano-engineered catalysts execute several functions starting from energy transformation up to pollution cleanup and modern chemical synthesis via environmentally friendly procedures. Current research works are integrated into this paper which covers fabrication techniques and performance assessment of chosen nanocatalysts. Nano-engineering produces more than traditional enhancement of catalytic functions by creating new possibilities for both reaction pathways and process efficiency improvements. Elsevier Biobase ; Material chemistry ; Catalysis ; Industrial chemistry ; Chemistry ; Green chemistry ; Theoretical chemistry ; Nano- ; Frontier ; Coordination complex ; Nanotechnology ; Petrochemical ; FLUIDEX ; Organometallic chemistry ; Supramolecular chemistry ; Food chemistry ; Polymer science ; Organic chemistry ; Chemical engineering ; Biochemical engineering ; Ionic liquid ; Materials science ; Engineering ; Metal ; Crystal structure Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Salah Elkun | Mohsen Ghali | M.M. Mosaad | T. Sharshar
Source: Research Square (preprint, 2025-05-30)
Field: Materials Science — Materials Chemistry

Carbon quantum dots from silymarin extraction for Multi-fluorescent sensors, photocatalysis, and anticancer activity applications Carbon quantum dots ; Fluorescence ; Photocatalysis ; Quantum dot ; Carbon fibers ; Nanotechnology ; Extraction (chemistry) ; Chemistry ; Materials science ; Chromatography ; Physics ; Biochemistry ; Optics ; Catalysis Carbon and Quantum Dots Applications ; Polyamine Metabolism and Applications ; Electrochemical sensors and biosensors
Authors: Kalpesh Barasara | Shahzad Ali
Source: International Journal of Scientific Research in Chemistry (article, 2025-04-20)
Field: Chemistry — Organic Chemistry

Ultrasound-Assisted Synthesis of Quinazolinones: Current Trends and Future Prospects The diverse range of pharmacological actions exhibited by quinazolinone derivatives has garnered considerable interest; these compounds are members of a significant class of nitrogen-containing heterocycles. Some of these effects include the ability to prevent seizures, fight cancer, and eliminate germs and fungi. Developing processes that are more effective while reducing environmental harm is necessary because the current method of quinazolinone production typically uses harsh conditions, long reaction times, and chemicals that are harmful to the environment. Another method that might be considered is ultrasound-assisted synthesis (UAS), which could decrease solvent and energy consumption while increasing product yield and selectivity. Presenting a synopsis of current developments in solvent-free quinazolinone methods is the overarching goal of this study. Essential reaction routes, catalyst design, and solvent-free procedures are the primary areas of investigation. The possibility of ultrasonic cavitation improving mass transfer, bond activation, and reaction efficiency is thoroughly investigated. Also, we look at the potential integration of ultrasonic with other green methods like microwave-assisted synthesis and continuous-flow chemistry to maximize reaction efficiency. Current (fluid) ; Ultrasound ; Medicine ; Radiology ; Geology ; Oceanography Quinazolinone synthesis and applications ; Microwave-Assisted Synthesis and Applications ; Multicomponent Synthesis of Heterocycles
Authors: Maulana Witanta | I Gusti Ayu Arwati | Edy Herianto Majlan
Source: International Journal of Innovation in Mechanical Engineering and Advanced Materials (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Natural Inhibitors for Corrosion Protection of 6061 Aluminum Alloy: A Review 6061 aluminum alloys are widely used in automotive, marine, and aerospace industries, yet their high susceptibility to corrosion in acidic and chloride environments remains a challenge. Bio-based inhibitors from natural sources have emerged as sustainable alternatives to toxic synthetic chemicals. This review synthesizes findings from published studies on AA6061 alloys and composites, integrating evidence from Potentiodynamic Polarization (PDP), Electrochemical Impedance Spectroscopy (EIS), and Scanning Electron Microscopy (SEM). Cross-study evaluations show that inhibition efficiency depends on inhibitor type and mechanism. Reports indicate that Boswellia serrata provides only moderate protection (~70%) due to weak physiosorbed films that are unstable under flow, whereas Alocasia odora achieves higher efficiency (~94% in HCl) through chemisorption with cathodic inhibition. Aerva lanata demonstrates ~88% efficiency in chloride-based fiber-metal laminates via polyphenolic adsorption, while glutathione provides ~80% protection at 0.75 mM through multisite coordination. Pectin consistently achieves the highest efficiency (~95% in mild acidic media) by forming compact polymeric films that increase charge-transfer resistance and reduce double-layer capacitance. This synthesis indicates that chemisorption-based inhibitors (e.g., pectin, Alocasia) generally outperform physisorption-based systems (e.g., Boswellia) because they form stronger and more stable films. Reported studies highlight both advantages and limitations: natural inhibitors are effective and eco-friendly, but most evaluations remain short-term and laboratory-based. Key gaps include durability testing, advanced characterization (XPS, ToF-SIMS, Raman, AFM), galvanic effects in composites, and poor hydrodynamic stability of physisorption systems. Future work should explore hybrid strategies, synergistic multi-inhibitor approaches, and validation under real-sea conditions to enable scalable and industrially viable corrosion protection. Corrosion ; Dielectric spectroscopy ; Physisorption ; Corrosion inhibitor ; Cathodic protection ; Aluminium ; Galvanic cell ; Durability Corrosion Behavior and Inhibition ; Anodic Oxide Films and Nanostructures ; Material Selection and Properties
Authors: Sofía Antonieta Corona Celaya | Oscar Javier Hernández Ortiz
Source: PÄDI Boletín Científico de Ciencias Básicas e Ingenierías del ICBI (article, 2025-09-12)
Field: Materials Science — Biomaterials

Sistemas π-conjugados: la ciencia detrás de los colores y sus aplicaciones Los compuestos π-conjugados son una clase fundamental de moléculas caracterizadas por sistemas extendidos de dobles enlaces alternados, que facilitan la deslocalización electrónica a lo largo de su estructura. Esta propiedad les otorga atractivas características ópticas y electrónicas, como la absorción de luz en el visible y la emisión de fluorescencia, lo que explica su presencia en pigmentos naturales (por ejemplo, clorofila, carotenoides y ácido carmínico) y su contribución a la coloración en la naturaleza. Además, se destaca su relevancia en el desarrollo de dispositivos optoelectrónicos, tales como celdas solares orgánicas, OLEDs y sensores, así como en aplicaciones biomédicas que incluyen terapia fotodinámica y bioimagen, gracias a su eficiencia en la absorción y transferencia de energía. Este artículo revisa su origen, clasificación y aplicaciones actuales, consolidándose como materiales funcionales de alto impacto para la ciencia y la tecnología. Context (archaeology) ; Work (physics) ; Perspective (graphical) Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Crystallography and molecular interactions
Authors: Zong‐Hao Yuan | Ai‐Ling Chen | Dong‐Hai Wei | Tian‐Fu Cao | Lin‐Feng Yu | Xiaoxia Wang | Hui‐Min Wang | Tao Ouyang | Guang‐Zhao Qin
Source: Rare Metals (article, 2025-12-27)
Field: Materials Science — Materials Chemistry

Orbitally Driven Anomalous Thermal Transport Under High Pressure in Gallium Nitride ABSTRACT Extreme conditions such as high pressure offer opportunities for innovative materials design and applications. For over a century, studies on thermal transport in crystals under high hydrostatic pressure have shown that lattice thermal conductivity generally exhibits a monotonic increase with pressure. In this study, based on state‐of‐the‐art first‐principles calculations, we report that in wurtzite gallium nitride (GaN), the thermal conductivity exhibits a pressure‐driven nonmonotonic variation. Detailed analysis attributes the nonmonotonic variation to the competition between lattice anharmonicity and heat conduction channels (how often the phonons scatter with each other, revealing phonon transport pathways), and the pressure‐enhanced phonon anharmonicity dominates the decreasing thermal conductivity under high pressure exceeding 20 GPa. The examination of the electronic structures reveals that pressure alters orbital hybridizations and thus changes bonding polarization, leading to the pressure‐enhanced lattice anharmonicity. This work not only deepens understanding of the fundamental physical properties of materials under high pressure but also provides theoretical guidance for novel thermal management materials design. Anharmonicity ; Thermal conductivity ; Phonon ; Thermal conduction ; Hydrostatic pressure ; Gallium nitride ; Wurtzite crystal structure ; Nitride Thermal properties of materials ; GaN-based semiconductor devices and materials ; Boron and Carbon Nanomaterials Research
Authors: Sebastian Weber | Edvin Fako | Tiago J. Goncalves | Sandip De | Chiara Boscagli | Matthias Müller | Shuang Han | Ivana Jevtovikj | Robert Baumgarten | Michael Geske | Raoul Naumann d’Alnoncourt | Sheena Agarwal | Mohammad Khatamirad | Ansgar Schäfer | Frank Rosowski | Elias Frei | Stephan A. Schunk
Source: ChemRxiv (preprint, 2025-04-22)
Field: Materials Science — Materials Chemistry

Copper Gallium Aluminum Mixed Metal Oxides as new Alternative Catalyst Candidates for Efficient Conversion of Carbon Dioxide to Methanol and Dimethyl Ether Converting CO2 with renewable hydrogen requires high-value products to be economically viable due to its inherent energy intensity and associated renewable energy costs. Direct hydrogenation of CO2 via exothermic reactions is appealing given volatile energy prices. Methanol is valuable due to its wide use in the chemical industry and as sustainable fuel component. Indium oxide-based catalysts have been actively researched for several years; however, the scarcity of indium and the need for platinum group metals drive the search for alternatives using more abundant and non-noble metals and metal oxides. Employing a protocol which unites Artificial intelligence boosted atomic scale modelling approaches, advanced synthesis, high-throughput catalytic testing and state of the art characterization, we have developed a Cu-Al-Ga system that produces methanol and dimethyl ether (in different ratios) at highly competitive performance characteristics. The elemental composition of the Cu-Al-Ga catalysts was optimized towards a low gallium content to favor economic feasibility. The final lead composition with around 1 wt.% Ga content showed high activity while the ratio between MeOH and DME can be precisely adjusted by the reaction conditions in terms of temperature and syngas composition. Even in CO2 rich syngas flows, the catalyst remains active and selective towards the primary products. In addition, we introduce an advanced simulation protocol for studying potential surface changes under reactive condition to shed light on potential dynamical active site formations and their impact on reaction mechanisms. Dimethyl ether ; Methanol ; Gallium ; Copper ; Aluminium ; Catalysis ; Inorganic chemistry ; Carbon dioxide ; Metal ; Materials science ; Ether ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Ga2O3 and related materials
Authors: Seth R. Jackson | G. W. Collins | Trang N. T. Phan | James F. Ponder | Connor G. Bischak
Source: ChemRxiv (preprint, 2025-07-16)
Field: Materials Science — Polymers and Plastics

Enhancing N-Type Organic Electrochemical Transistor Performance via Blending Alkyl and Oligoglycol Functionalized Polymers Compared to their p-type counterparts, n-type organic mixed ionic-electronic conductors (OMIECs) generally exhibit inferior stability, slower ion injection kinetics, and reduced sensitivity when used as the active layer in organic electrochemical transistors (OECTs). Enhancing the performance of n-type OMIECs is crucial for advancing next-generation technologies that rely on mixed conduction, including bioelectronics, neuromorphic computing, and energy storage. Here, we investigate how blending two n-type conjugated polymers with oligoglycol and alkyl side chains impacts OECT performance. Specifically, we examine NDI(biOE2)-T2, which has branched oligoglycol side chains, and N2200, which has branched alkyl side chains. Blending these polymers in a 90:10 NDI(biOE2)-T2:N2200 ratio results in a twofold increase in the electronic mobility volumetric capacitance product (μC*) compared to pure NDI(biOE2)-T2. However, at higher N2200 concentrations, the μC* product declines sharply. The enhancement in μC* arises from an increase in electronic mobility (μ), likely due to reduced polymer swelling upon N2200 addition. Using nanoscale infrared imaging with photoinduced force microscopy (PiFM), we visualize the spatial distribution of the two polymers and observe that higher N2200 content leads to phase separation, contributing to the drop in μC*. Overall, our study highlights polymer blending as a promising strategy for improving the performance of n-type OMIECs. Alkyl ; Materials science ; Electrochemistry ; Transistor ; Polymer ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Chemistry ; Composite material ; Electrical engineering ; Electrode ; Engineering ; Physical chemistry ; Voltage Conducting polymers and applications ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors