jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yohandys A. Zulueta | Narciso Antonio Villar Goris | Jose R Fernandez-Gamboa | Truong Duc Toan | Chi Minh Phan | Minh T. Nguyen
Source: New Journal of Chemistry (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

From atomic structure to functional properties: orthorhombic disphenoidal NaAlBr <sub>4</sub> as a solid-state electrolyte This paper presents a comprehensive computational investigation of the orthorhombic P 2 1 2 1 2 1 phase of NaAlBr 4 as a halide-based solid-state electrolyte for sodium-ion batteries. Orthorhombic crystal system ; Electrolyte ; Phase (matter) ; Density functional theory ; Crystal structure Thermal Expansion and Ionic Conductivity ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Yuxiang Liu | Xiangping Wang | Guojian Jiang | Dandan Wu | Weidan Ma
Source: Journal of Materials Science Materials in Electronics (article, 2025-10-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Er substitution on the structure of YFeO3 Multiferroics ; Ferroelectricity ; Orthorhombic crystal system ; Coercivity ; Tetragonal crystal system ; Crystal structure ; Hexagonal crystal system ; Ferromagnetism ; Spintronics Multiferroics and related materials ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: C. M. Sorensen | Shailendra Sigdel | Cian Bartlam | Stefan H. Bossmann | K. Breure | Stephen Corkill | Ranjith Divigalpitiya | A. Ejas | T. W. Eldridge | Renee Claire Estes | Shengtao Li | Ahmad Shakil
Source: Graphene and 2D Materials (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

Chamber explosion synthesis of fractal aggregate graphene This paper provides a comprehensive review of the nanoscale, fractal aggregate graphene produced by HydroGraph Clean Power, Inc. The chemistry of the chamber explosion synthesis and the subsequent physics of the fractal aggregation are explained. This is followed by a description of the physical properties of the resulting fractal graphene aggregate (FGA). Extensive overviews of HydroGraph’s vision, core applications, and commercial approaches are given. HydroGraph FGA is a multilayer, nanographene in aggregate form produced by an ISO9001 Certified, exothermic process with a minor environmental footprint. Fractal ; Aggregate (composite) ; Graphene ; Exothermic reaction ; Core (optical fiber) ; Fractal dimension Graphene research and applications ; Energetic Materials and Combustion ; Coagulation and Flocculation Studies
Authors: Gowtham Polumati | Anupma Thakur | Tisita Das | Chandra Sekhar Reddy Kolli | Sohel Siraj | Sachin Yadav | Mitradeep Sarkar | Sudip Chakraborty | Babak Anasori | Parikshit Sahatiya
Source: npj 2D Materials and Applications (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

MXenes as bipolar transport layer on the performance of SnS-based piezophototronic photodetector The performance of photodetectors can be significantly enhanced by incorporating a suitable transport layer, where the work function and density of states (DOS) are critical parameters in material selection. MXenes, with their tunable work functions, offer versatility for integrating diverse active materials in device architectures. In this work, we investigate the photodetection performance and piezophototronic effect of three tin monosulfide (SnS)-based device configurations, validated through band structure analysis. SnS was integrated with Ti₃C₂Tₓ and Mo₂TiC₂Tₓ MXenes and benchmarked against a reference SnS/Ag device. The fabricated devices—SnS, SnS/Ti₃C₂Tₓ, and SnS/Mo₂TiC₂Tₓ—exhibited responsivities of 7.67 A/W (5.86 A/W), 15.07 A/W (12.41 A/W), and 89.23 A/W (57.42 A/W) with (without) strain, respectively. Density functional theory calculations revealed enhanced DOS at the Fermi level for both MXenes, highlighting their bipolar transport nature. A comprehensive comparison is provided in terms of Schottky barrier height, DOS, and piezophototronic modulation. MXenes ; Photodetector ; Photodetection ; Schottky barrier ; Schottky diode ; Work function ; Work (physics) ; Layer (electronics) MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: SK Rubina | Shabolu Lalithamma
Source: International Journal of Pharmacy and Pharmaceutical Science (article, 2025-07-01)
Field: Materials Science — Biomaterials

A review article on nanoparticles Nanoparticles (NPs) have emerged as a revolutionary platform in science and technology due to their unique physicochemical, structural, and functional properties at the nanometer scale (1– 100 nm). Their high surface area-to-volume ratio, tunable size, and ability to be engineered with surface modifications make them highly versatile across multiple fields including medicine, pharmaceuticals, materials science, and environmental applications. In drug delivery, nanoparticles enable targeted therapy, enhanced solubility of poorly water-soluble drugs, controlled and sustained release, and the ability to cross biological barriers such as the blood– brain barrier. Metallic nanoparticles like gold, silver, and iron oxide exhibit distinctive optical, magnetic, and antimicrobial activities, while polymeric and lipid-based nanoparticles provide biocompatibility and biodegradability, making them suitable for clinical translation. Moreover, advancements in nanotechnology have led to the development of diagnostic tools, biosensors, and imaging agents that support early disease detection and monitoring. Despite these promising advantages, challenges such as large-scale production, stability, toxicity, and regulatory concerns remain barriers to widespread commercialization. Current research is therefore focused on optimizing synthesis methods, improving safety profiles, and exploring novel hybrid nanostructures. Overall, nanoparticles represent a cutting-edge innovation with immense potential to address critical limitations in conventional technologies, thereby offering new opportunities for research and practical applications in health care, industry, and environmental sustainability. Nanoparticle ; Biocompatibility ; Review article ; Human health ; Applications of nanotechnology ; Iron oxide nanoparticles Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Cancer Research and Treatment
Authors: Yinping Qin | Feng Zhang | Ranran Tang | Chao Yuan | Chaofu Cui | Chenxu Yan | Tony D. James | Lidong Wang | Meng Li | Wei‐Hong Zhu
Source: Small (article, 2025-12-22)
Field: Materials Science — Materials Chemistry

Boosting Gaseous Mercury Detection via Photooxidation‐Enrichment Fluorescent Membrane with Machine Learning Severe mercury pollution from coal-fired flue gas drives the need for robust, cost-efficient, and high-fidelity detection. To address the challenges of complex processes and low accuracy in existing detection techniques, we develop a B,N-doped carbon dots-AgCl/Ag fluorescent membrane sensor (CDs-AgCl/Ag) based on a photo-controlled oxidation and enrichment strategy, integrated with machine learning (ML) to enhance detection precision. Upon visible-light excitation, in situ oxidation of Hg<sup>0</sup> occurs via the surface plasmon resonance effect of Ag nanoparticles, while B,N-doped carbon dots capture oxidized Hg<sup>2+</sup> to induce fluorescent responses. The color signal features of fluorescence images are analyzed by multiple ML models. The results show that both linear regression (Linear) and support vector regression (SVR) models exhibit excellent fitting performance for detecting Hg<sup>0</sup>, achieving a detection limit of 3.2 × 10<sup>-7</sup> g m<sup>-3</sup>, a 310-fold sensitivity increase, and 97% accuracy. To the best of our knowledge, this work presents the first composite fluorescent membrane sensor integrated with ML for gaseous mercury detection in flue gas. In addition to superior sensitivity, our system shows clear advantages over conventional methods with lower cost and environmental impact, offering great potential for practical environmental monitoring. Fluorescence ; Flue gas ; Detection limit ; Mercury (programming language) ; Support vector machine ; Boosting (machine learning) ; Membrane Carbon and Quantum Dots Applications ; Molecular Sensors and Ion Detection ; Gas Sensing Nanomaterials and Sensors
Source: New Materials Compounds and Applications (article, 2025-12-04)
Field: Materials Science — Materials Chemistry

Effect of Pomelo Peel Extract on the Formation of Iron Oxide by Green Synthesis and its Application to Remove Congo Red and Brilliant Green Congo red ; Brilliant green ; Iron oxide ; Oxide ; Green chemistry Magnetic Properties and Synthesis of Ferrites ; Pigment Synthesis and Properties ; Adsorption and biosorption for pollutant removal
Authors: Zhihui Yan | Jie Zhang | Zheng Xie | Chang Liu | Yizhen Liu | Yiping Song
Source: ArXiv.org (preprint, 2025-04-22)
Field: Materials Science — Materials Chemistry

MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this challenge, we propose MetaMolGen, a first-order meta-learning-based molecular generator designed for few-shot and property-conditioned molecular generation. MetaMolGen standardizes the distribution of graph motifs by mapping them to a normalized latent space, and employs a lightweight autoregressive sequence model to generate SMILES sequences that faithfully reflect the underlying molecular structure. In addition, it supports conditional generation of molecules with target properties through a learnable property projector integrated into the generative process.Experimental results demonstrate that MetaMolGen consistently generates valid and diverse SMILES sequences under low-data regimes, outperforming conventional baselines. This highlights its advantage in fast adaptation and efficient conditional generation for practical molecular design. Generative grammar ; Generative model ; Molecular graph ; Graph ; Generator (circuit theory) ; Sequence (biology) Machine Learning in Materials Science
Authors: Pascal Henkel | Jingrui Li | Patrick Rinke
Source: Physical Review Materials (article, 2025-11-13)
Field: Chemistry — Inorganic Chemistry

Design rules for optimizing quaternary mixed-metal chalcohalides Quaternary mixed-metal chalcohalides (M(II)${}_{2}$M(III)Ch${}_{2}$X${}_{3}$) combine the beneficial optoelectronic properties of halide perovskites with the stability of chalcogenides, making them as promising photovoltaic absorbers. By integrating density functional theory with random forest regression and Shapley additive explanations, the authors identified compositional trends and design rules across 54 lead-free and lead-containing compounds. The results reveal that electron acceptor sites (Ch and X) are crucial in shaping overall material behaviour, while donor sites (M(II) and M(III)) enable targeted tuning of properties for specific applications. These insights provide guidelines for designing mixed-metal chalcohalides for photovoltaic and optoelectronic applications. Photovoltaic system ; Halide ; Density functional theory ; Stability (learning theory) ; Quaternary ; Characterization (materials science) ; Acceptor Inorganic Chemistry and Materials ; Crystal Structures and Properties ; Solid-state spectroscopy and crystallography
Authors: Yanling Wang | Yunfeng Wang | Liming Wei | LI Ju-cang | Jianbin Zhang | Junwei Miao | Junya Yuan | Zhaozhu Zhang
Source: Polymer Composites (article, 2025-07-04)
Field: Materials Science — Polymers and Plastics

Enhanced Tribological Properties of Epoxy Resin Composites via Synergistic Solid–Liquid Lubrication With Halloysite Nanotubes and Jojoba Oil ABSTRACT This study demonstrates a novel synergistic lubrication strategy for epoxy resin composites through the combined use of halloysite nanotubes (HNTs) and jojoba oil. Jojoba oil was loaded into the HNTs through 3 cycles of vacuum decompression. Meanwhile, a portion of the jojoba oil was directly dispersed in the epoxy matrix via mechanical stirring and the micro‐shearing effect of HNTs. Experimental results show the ratio of jojoba oil to HNTs significantly impacts composite properties. The 4JH‐20 composite has the best friction performance, with a 94% lower wear rate and a 71% reduced friction coefficient compared to pure epoxy, but poor mechanical strength. In contrast, the 1JH‐5 composite has strong mechanical performance, with a 23% increase in tensile strength (61 MPa at fracture vs. 47 MPa of unmodified epoxy), yet its friction performance is sub‐par. Overall, the 3JH‐10 composite is the best, balancing good mechanical and excellent friction properties, indicating an optimal jojoba oil‐to‐HNTs ratio. Synergistic mechanisms include an HNTs‐reinforced matrix and a dual‐dispersion strategy combining rapid friction reduction with sustained lubricity, forming a solid–liquid system for high‐performance polymers. Halloysite ; Materials science ; Epoxy ; Composite material ; Tribology ; Lubrication ; Carbon nanotube Polymer Nanocomposites and Properties ; Tribology and Wear Analysis ; Polymer Science and Applications
Authors: G. Jeffrey Snyder | Jun Peng | Jianxu Shi | Yuegeng Ma | Yikun Liu | Zhonglin Cui | Yifeng Zheng
Source: Research Square (preprint, 2025-08-26)
Field: Materials Science — Materials Chemistry

Hammering Ag2Se thermoelectric materials into complex conformal shape with maintained Harman zT Conformal map ; Thermoelectric effect ; Materials science ; Thermoelectric materials ; Condensed matter physics ; Physics ; Mathematics ; Geometry ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Milenko Smiljanić | Vesna Gojković-Cvjetković | Željka Marjanović‐Balaban | Vesna Antunović | Milomirka Obrenović | Jelena Vuković | Kristina Đerić
Source: Advanced technologies (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Heavy metals in medicinal and spice plants The use of spices and medicinal plants in human nutrition has been increasing recently. They have numerous benefits due to their antioxidant and antimicrobial properties, and they are particularly important in the prevention of microbial transmission. Nevertheless, they may also contain environmental pollutants that are introduced during manufacturing, processing, and storage. Spices and medicinal herbs can become contaminated throughout the manufacturing and packaging process, as well as during the cultivation of plant species. The greatest danger comes from heavy metals, which enter plants through soil, air, and water. The operation of various industrial facilities results in contamination. This paper will discuss heavy metals, both essential and non-essential, and their effects on human health. Copper, zinc, manganese, iron, molybdenum, chromium, and selenium are essential, whereas lead, mercury, cadmium, arsenic, aluminum, tin, cobalt, and platinum are non-essential. Heavy metals ; Medicinal plants ; Human health ; Edible plants ; Phytoextraction process ; Pollutant ; Human life ; Antimicrobial Heavy Metals in Plants ; Heavy metals in environment ; Heavy Metal Exposure and Toxicity
Authors: Jun‐Young Park | K. Park | Won‐Jun Lee | Junghyun Park | Minkyeong Jo | Yeongeun Bae | Min Ji Kim | Ryan O’Hayre | Jeong Woo Han | Sun‐Ju Song
Source: Research Square (preprint, 2025-04-10)
Field: Materials Science — Materials Chemistry

Breakthrough oxygen electrode reaction kinetics using BaCe0.7Zr0.1Y0.1Yb0.1O3−δ based composite air electrodes for reversible solid oxide cells Electrode ; Composite number ; Clark electrode ; Oxide ; Kinetics ; Oxygen ; Materials science ; Oxygen evolution ; Chemical engineering ; Chemistry ; Composite material ; Electrochemistry ; Physics ; Physical chemistry ; Metallurgy ; Organic chemistry ; Engineering Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Gas Sensing Nanomaterials and Sensors
Authors: Laura Marín | Philip Kenyon | O’Hare Dermot | Fernando Martı́n | I. Pavlović | L. Sánchez | Adrián Pastor
Source: Universidad de Córdoba Insitutional Repository (Universidad de Córdoba) (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Optimizing divalent metal composition in layered double hydroxides for sustainable NOx photocatalytic removal Layered double hydroxides ; NOx ; Photocatalysis ; Divalent metal ; Metal ; Composition (language) Layered Double Hydroxides Synthesis and Applications ; Advanced Photocatalysis Techniques ; Industrial Gas Emission Control
Authors: Chen Min
Source: Modern Physical Chemistry Research (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design of Noble Metal Nanostructures and Optimization of Their SERS Performance Noble metal nanostructures, particularly those based on gold, silver, and their hybrids, have emerged as the most effective substrates for surface-enhanced Raman scattering (SERS) due to their ability to generate strong localized surface plasmon resonances and intense electromagnetic hot spots. Over the past decades, significant progress has been made in the rational design, fabrication, and optimization of these nanostructures to enhance their SERS performance in terms of sensitivity, reproducibility, stability, and selectivity. This paper systematically reviews the types of noble metal nanostructures commonly employed for SERS, including nanoparticles, nanorods, nanoshells, nanocubes, nanoplates, and bimetallic hybrids, with an emphasis on structural parameters that dictate plasmonic enhancement. Strategies for performance optimization, such as surface functionalization, hybridization, and precise geometric engineering, are analyzed in depth. The discussion is extended to practical applications in chemical and biological sensing, environmental monitoring, food safety, medical diagnostics, and security-related fields, highlighting how optimized substrates bridge the gap between fundamental research and real-world applications. The insights provided by this study not only summarize the current state of SERS-active noble metal nanostructures but also offer guidance for future research aimed at scalable fabrication, improved durability, and integration with portable detection platforms. These advances are expected to accelerate the deployment of SERS in multidisciplinary fields and establish it as a powerful analytical and diagnostic technology. Noble metal ; Nanostructure ; Raman scattering ; Plasmon ; Bimetallic strip ; Surface plasmon resonance Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Seyed Mohammad Amir Shah Karami | Soheil Sobhanardakani | Mehrdad Cheraghi | Bahareh Lorestani | Atefeh Chamani
Source: Scientific Reports (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Visible light photocatalytic degradation of tamoxifen using covalent organic triazine polymer Metal-free, environmentally friendly photocatalysts offer a valuable alternative to conventional metal-based semiconductors. In this study, we developed a photocatalyst based on a covalent organic triazine polymer (COTP) using an efficient synthetic route. Comprehensive characterization was conducted to assess the physical (TEM, FESEM-EDS, and elemental mapping), chemical (FTIR and XRD), and optical (UV-Vis-DRS) properties of the synthesized photocatalyst and to evaluate its photocatalytic performance for the selective oxidation of tamoxifen (TMX) when exposed to visible light. The COTP exhibited remarkable photocatalytic efficiency, achieving a rate constant of 0.0599 min<sup>- 1</sup> in degrading TMX. Optimal performance was obtained under the following conditions: a photocatalyst dose of 40 mg/L, a pH of 7, an initial TMX concentration of 10 mg/L, 60 min of irradiation. Furthermore, radical trapping experiments revealed that electrons (e<sup>-</sup>), superoxide radicals (O•<sup>-</sup>), and holes (h•) play crucial roles in the photodegradation process of TMX. Additionally, the COTP exhibited excellent stability, maintaining over 83% TMX degradation efficiency even after five consecutive cycles. These results highlight the significant potential of triazine-based polymers for the treatment of drug-contaminated wastewater. Photocatalysis ; Photodegradation ; Covalent bond ; Triazine ; Degradation (telecommunications) ; Polymer ; Radical Covalent Organic Framework Applications ; Advanced oxidation water treatment ; Advanced Photocatalysis Techniques
Authors: Fatemah A. Taqi
Source: International Journal of Chemistry (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

Impact of Green Catalysis on Reducing Industrial Pollution This paper explores the potential of green catalysis as a sustainable solution to industrial pollution. By examining the core principles of green chemistry and the development of eco-friendly catalytic systems, it evaluates how green catalysis can reduce hazardous waste, lower energy consumption, and improve emission control in chemical manufacturing. The study highlights advancements such as nanocatalysts, enzyme engineering, and photocatalysis, illustrating their role in minimizing environmental harm while maintaining industrial productivity. For example, enzyme-based biocatalysts have shown promise in pharmaceutical applications due to their high selectivity and mild operating conditions. The research also addresses key challenges including process scalability, cost-efficiency, and catalyst stability across different industries. Future directions are proposed to support broader implementation, including investment in green technologies and regulatory incentives. The findings underscore the vital importance of green catalysis in advancing cleaner manufacturing practices and aligning chemical production with global sustainability goals. The study concludes that widespread adoption of green catalysts could transform the environmental impact of modern industry. Chemistry ; Pollution ; Catalysis ; Environmental chemistry ; Organic chemistry ; Ecology Catalytic Processes in Materials Science
Authors: Shunshun Liu | T. Booth | Yangfeng Ji | Wesley F. Reinhart | Prasanna V. Balachandran
Source: Research Square (preprint, 2025-12-16)
Field: Materials Science — Materials Chemistry

Expert-Grounded Automatic Prompt Engineering for Extracting Lattice Constants of High-Entropy Alloys from Scientific Publications using Large Language Models Scalability ; Lattice (music) ; Precision and recall ; Constant (computer programming) ; Recall ; Lattice constant ; Extraction (chemistry) Machine Learning in Materials Science ; Computational and Text Analysis Methods ; Topic Modeling