jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rezi Delfianti | Catur Harsito | Rafiel Carino Syahroni | Fauzan Nusyura | Federico Minelli
Source: Journal of Advanced Research in Numerical Heat Transfer (article, 2025-04-30)
Field: Materials Science — Materials Chemistry

Effect of Geometric Aspect Ratio on the Performance of Thermoelectric Generators for Waste Heat Utilization in Buildings The global demand for energy is increasing, driving a transition towards renewable energy sources. Additionally, the efficient utilization of waste heat has become a crucial focus in energy management. In household and restaurant kitchens, the cooking process generates hot air, which is expelled through ducting systems. However, this ducting often becomes excessively hot, presenting an opportunity to harness waste heat for energy generation while simultaneously cooling the outgoing air. Thermoelectric technology offers a promising solution by converting this waste heat into electrical energy. This study aims to optimize the conversion of waste heat into electricity using thermoelectric devices integrated into a heat exchanger system. The investigation considers two primary thermoelectric materials, BiTe and Cu₂Se, arranged in a sandwich configuration with varying aspect ratios. A numerical simulation was conducted using ANSYS Steady-State Thermal-Electric software, employing a hexahedral meshing technique with a total of 170,869 elements to ensure computational accuracy. The simulation results were analyzed to evaluate electrical potential, material influence, and the effect of aspect ratio variations on system performance. The findings reveal that the S.Bi90-10BA material demonstrated the highest power output, generating 11.189 W per thermoelectric unit, while the overall system achieved a total power output of 6713.4 W, indicating a significant energy conversion efficiency. Furthermore, the temperature distribution was relatively uniform, confirming the design’s effectiveness in optimizing heat utilization. These results highlight the potential for integrating thermoelectric systems into household and industrial applications, offering a more sustainable approach to waste heat recovery. Thermoelectric effect ; Waste heat ; Waste management ; Environmental science ; Aspect ratio (aeronautics) ; Thermoelectric generator ; Process engineering ; Materials science ; Architectural engineering ; Mechanical engineering ; Engineering ; Composite material ; Thermodynamics ; Physics ; Heat exchanger Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Min Chul Choi | Wooil Yang | Young‐Woo Son | Se Young Park
Source: npj Computational Materials (article, 2025-07-08)
Field: Materials Science — Materials Chemistry

First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions We investigate the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO3, PbTiO3, LiNbO3, and BiFeO3 using ab initio extended Hubbard functionals (DFT + U + V), where on-site and inter-site Hubbard parameters are self-consistently determined via a pseudohybrid density functional by Agapito-Curtarolo-Buongiorno Nardelli. We compute band structures, ferroelectric distortions, polarization, Born effective charges, and switching barriers, compared with local density approximation, generalized gradient approximation (GGA), meta-GGA, and hybrid (HSE06) functionals. Results from DFT + U + V closely match experimental data, with the inter-site Hubbard terms significantly increasing band gaps, making closer alignment with GW results. The crucial role of the inter-site Coulomb interactions, restoring polar distortions suppressed by on-site U is discussed. Our approach yields accuracy comparable to HSE06 at over an order-of-magnitude lower computational cost. This combination of accuracy and efficiency makes DFT + U + V well suited for high-throughput calculations and properties such as bulk photovoltaic effect and band alignments of ferroelectric heterostructures. Ferroelectricity ; Perovskite (structure) ; Condensed matter physics ; Dielectric ; Materials science ; Dielectric response ; Chemical physics ; Chemistry ; Physics ; Optoelectronics ; Crystallography Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Microwave Dielectric Ceramics Synthesis
Authors: Natrayan Lakshmaiya | Sudhakar Reddy Kota | Talapa Reddy Suman Kumar | Ramya Maranan | Prabhu Paramasivam | Abinet Gosaye Ayanie
Source: Discover Applied Sciences (article, 2025-10-16)
Field: Materials Science — Polymers and Plastics

Experimental evaluation of mechanical, fatigue, and tribological properties of kenaf fiber–epoxy composites reinforced with silicon carbide Abstract This study presents the development of high-strength, wear-resistant, and sustainable natural fiber composites by reinforcing unidirectional kenaf fiber–epoxy matrices with silicon carbide (SiC) particles. Unlike previous works focused on hybrid or synthetic reinforcements, this research systematically investigates the synergistic effect of varying kenaf fiber (20%, 40%, 60%) and SiC (2%, 4%, 6%) contents on the mechanical and tribological performance of composites fabricated via compression molding. Comprehensive characterization was carried out, including tensile, flexural, impact, compression, hardness, fatigue, interlaminar shear stress (ILSS), and wear testing. The results demonstrate that increasing both kenaf fiber and SiC content significantly enhances strength, stiffness, impact resistance, fatigue life, and wear performance. Notably, the KF60-SiC6 composite showed a tensile strength increase from 45.2 MPa to 69.3 MPa, impact strength from 15.2 to 26.8 kJ/m², compressive strength from 85.3 MPa to 120.2 MPa, and fatigue life improvement from 48,500 to 85,900 cycles. Wear rate and coefficient of friction decreased markedly, indicating superior tribological behavior. The inclusion of SiC particles effectively improved fiber-matrix interfacial bonding and hindered crack propagation, contributing to the superior mechanical durability and surface resistance of the composites. These findings validate the feasibility of kenaf-SiC-epoxy composites as lightweight, eco-friendly alternatives for automotive, aerospace, and structural applications that require enhanced mechanical integrity and wear resistance. Kenaf ; Tribology ; Silicon carbide ; Ultimate tensile strength ; Composite number ; Fiber ; Durability Natural Fiber Reinforced Composites ; Mechanical Engineering and Vibrations Research ; Tribology and Wear Analysis
Authors: Vincent Chukwuemeka Ezechukwu | Tamunonimim Kelsy Braide | Ifeanyichukwu U. Onyenanu | Gabriel Ayadinuno | Joesph Okwudili Agwaziam | Charles Okechuku Ojinekeya
Source: International Journal of Applied and Natural Sciences (article, 2025-02-10)
Field: Materials Science — General Materials Science

Structural Simulation Analysis of the Developed Hybrid of Aluminum Composites and Carbon Nanotube Brake Disc Modifications to the mechanical properties of composite materials are always desired and also widely used in the manufacturing sector due to their weight, superior strength-to-weight ratio, better fracture toughness, improved fatigue, and tensile properties, enhanced corrosion resistance to harsh environments, etc. This study proposed a multiscale finite element (FE) analytical approach to investigate the mechanical behavior of Developed Aluminum Composites Brake Disc using Waste Aluminum Beverage Can, Carbon Nanotube-Derived from Rice Husk (CNTs-derived RH), and Periwinkles Shell Nanoparticles (PWSnp). Based on the experimental findings, it was observed that the maximum stress of the brake disc during the braking process is 15.8402MPa, and the compressive strength of the brake disc is 410MPa. The comparison of the experimental results with the numerical and experimental methods in the literature yielded satisfactory agreements and demonstrated the appropriateness of the composite mechanical behavior for each percentage of CNT weight. Carbon nanotube ; Composite material ; Materials science ; Disc brake ; Brake ; Aluminium ; Nanotube ; Brake pad ; Metallurgy Material Properties and Applications ; Surface Treatment and Coatings ; Tribology and Wear Analysis
Authors: Yuwei Geng | Olena Burkovska | Lili Ju | Guannan Zhang | Max Gunzburger
Source: Computer Methods in Applied Mechanics and Engineering (article, 2025-01-17)
Field: Materials Science — Materials Chemistry

An end-to-end deep learning method for solving nonlocal Allen–Cahn and Cahn–Hilliard phase-field models Allen–Cahn equation ; Cahn–Hilliard equation ; End-to-end principle ; Field (mathematics) ; Phase (matter) ; Applied mathematics ; Mathematics ; Computer science ; Algorithm ; Artificial intelligence ; Physics ; Mathematical analysis ; Pure mathematics ; Partial differential equation Solidification and crystal growth phenomena ; Advanced Mathematical Modeling in Engineering ; Aluminum Alloy Microstructure Properties
Authors: Harrison W. Toll | Xiaoyi Zhang | Tong Gao | Guilherme Dal Poggetto | Mikhail Reibarkh | Joshua E.-Y. Lee | Kun Yang | Eugene E. Kwan | Amanda K. Turek
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

A mechanistic continuum of nucleophilic aromatic substitution reactions with azole nucleophiles Nucleophilic aromatic substitution (S<sub>N</sub>Ar) is a broadly used method for generating structural complexity in pharmaceuticals. Although S<sub>N</sub>Ar reactions were long assumed to be stepwise, recent kinetic isotope effect (KIE) studies have shown that many S<sub>N</sub>Ar reactions are actually concerted. However, it remains unclear how variations in substrate structure affect whether a reaction is stepwise, concerted, or borderline. In this paper, we show that reactions between indole and moderately electron-deficient aryl fluorides proceed by a borderline mechanism and are subject to general base catalysis. These findings are consistent with density functional theory (DFT) calculations, which also predict that borderline mechanisms are operative for a broad range of industrially relevant S<sub>N</sub>Ar reactions involving azole nucleophiles. The predicted transition structures vary smoothly independent of the mechanism, suggesting that these S<sub>N</sub>Ar reactions exist on a mechanistic continuum. The findings of widespread general base catalysis and a mechanistic continuum will guide future efforts to devise general models of S<sub>N</sub>Ar reactivity. Azole ; Nucleophile ; Nucleophilic aromatic substitution ; Nucleophilic substitution ; Chemistry ; Substitution reaction ; Computational chemistry ; Radical-nucleophilic aromatic substitution ; Combinatorial chemistry ; Organic chemistry ; Antifungal Chemical Reaction Mechanisms ; Organic Chemistry Cycloaddition Reactions ; Synthesis and Reactions of Organic Compounds
Authors: Jules-Elémir Suchorski | Adrien Pivano | Jonathan Amodeo
Source: Acta Materialia (article, 2025-01-31)
Field: Materials Science — Materials Chemistry

On the influence of temperature on the 1/2<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si125.svg" display="inline" id="d1e451"><mml:mrow><mml:mo>&lt;</mml:mo><mml:mn>110</mml:mn><mml:mo>&gt;</mml:mo></mml:mrow></mml:math> screw dislocation core in uranium dioxide Scalable Vector Graphics ; Materials science ; Library science ; Computer science ; World Wide Web Nuclear Materials and Properties ; Fusion materials and technologies ; Advanced materials and composites
Authors: Mohadeseh Tabeshfar | Mikko Nelo | Sivagnana Sundaram Anandakrishnan | Jani Peräntie | Yang Bai
Source: Journal of the American Ceramic Society (article, 2025-05-28)
Field: Materials Science — Materials Chemistry

Study on recycling of lead‐based piezoceramics using trimethylchloromethyl ammonium‐based halide perovskite binder Abstract Oxide‐halide perovskite upside‐down composites have been demonstrated for recycling heavy‐eco‐footprint piezoceramics. However, options for the binders are limited. As the binder significantly affects the electrical properties of the recycled materials, the available binder material pool needs to be expanded. This work explores the use of a halide perovskite compound, Me 3 NCH 2 ClCdCl 3 (TMCM‐CdCl 3 ), as the binder to study the interplay between the filler's and binder's characteristics and its influence on electrical properties of the recycled piezoceramics. Two Pb‐containing ceramic fillers, Pb(Zr,Ti)O 3 and Pb(Mg 1/3 Nb 2/3 )O 3 ‐PbTiO 3 , which possess distinct permittivity and Curie temperatures, are used in the study. A wide range of fabrication temperatures span the fillers’ and binder's phase transition and decomposition regions are involved. Results suggest that a coincidence of the filler's ferroelectric‐paraelectric phase transition with the binder's decomposition during fabrication can significantly degrade the composite's electrical properties due to the microstructural frustration among porosity increase, densification lag, and enlarged filler‐binder permittivity mismatch. This work has achieved the champion relative permittivity of ∼600 at 1 kHz and comparable piezoelectric responses (charge and voltage coefficients of ∼90 pC N −1 and 31‐32 mVm N −1 , respectively) among all the known upside‐down composites. These results advance the understanding of structure‐property correlations in upside‐down composites. Halide ; Perovskite (structure) ; Lead (geology) ; Materials science ; Ammonium ; Chemical engineering ; Mineralogy ; Composite material ; Chemistry ; Inorganic chemistry ; Geology ; Organic chemistry ; Engineering Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Analytical Chemistry and Sensors
Authors: Huicong Duan | Long-Xing Lin | Jichun Wang | Tong-Ruo Diao | Shengjie Qiu | Bi-Jun Geng | Jia Shi | Hu Shu | Zhilin Yang
Source: Nano-Micro Letters (article, 2025-06-13)
Field: Materials Science — Materials Chemistry

An Efficient Deep Learning Framework for Revealing the Evolution of Characterization Methods in Nanoscience Text mining has emerged as a powerful strategy for extracting domain knowledge structure from large amounts of text data. To date, most text mining methods are restricted to specific literature information, resulting in incomplete knowledge graphs. Here, we report a method that combines citation analysis with topic modeling to describe the hidden development patterns in the history of science. Leveraging this method, we construct a knowledge graph in the field of Raman spectroscopy. The traditional Latent DirichletAllocation model is chosen as the baseline model for comparison to validate the performance of our model. Our method improves the topic coherence with a minimum growth rate of 100% compared to the traditional text mining method. It outperforms the traditional text mining method on the diversity, and its growth rate ranges from 0 to 126%. The results show the effectiveness of rule-based tokenizer we designed in solving the word tokenizer problem caused by entity naming rules in the field of chemistry. It is versatile in revealing the distribution of topics, establishing the similarity and inheritance relationships, and identifying the important moments in the history of Raman spectroscopy. Our work provides a comprehensive tool for the science of science research and promises to offer new insights into the historical survey and development forecast of a research field. Characterization (materials science) ; Nanotechnology ; Deep learning ; Computer science ; Artificial intelligence ; Materials science Machine Learning in Materials Science ; Surface and Thin Film Phenomena ; Advanced Electron Microscopy Techniques and Applications
Authors: Junyoung Kwon | Jae Bum Jeon | Walber Gonçalves Guimarães | Min Gu Lee | Changhyeon Lee | Geunyoung Kim | Hanchan Song | Woon Hyung Cheong | Sung Gap Im | André Farias de Moura | Kyung Min Kim | Jihyeon Yeom
Source: Advanced Materials (article, 2025-04-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chiroferromagnetic Quantum Dots for Chiroptical Synapse (ChiropS) Optoelectronic devices using circularly polarized light (CPL) offer enhanced sensitivity and specificity for efficient data processing. There is a growing demand for CPL sensing mediums with strong optical activity, stability and sensitivity, multiple transition bands, and environmental compatibility. Here, defect-engineered chiroferromagnetic quantum dots (CFQDs) are used as a new type of CPL sensing material. By inducing amorphization defects through chiral molecules, CFQDs with high unpaired electron density, atomic structural chirality, amplified chiroptical activity, and multiple exciton transition bands are developed. CFQDs enable nonlinear, long-term plastic behavior with linear optical input, acting as in situ noise filters that reduce noise by over 20%. Additionally, CFQDs provide over nine times higher integration for photon polarization and wavelength distinctions, paving the way for next-generation processors with improved energy efficiency, integration, and reduced retention time. Materials science ; Chirality (physics) ; Quantum dot ; Optoelectronics ; Circular polarization ; Exciton ; Polarization (electrochemistry) ; Nanotechnology ; Optics ; Physics ; Condensed matter physics ; Chemistry Liquid Crystal Research Advancements ; Magneto-Optical Properties and Applications ; Metamaterials and Metasurfaces Applications
Authors: Pankaj Kumar | Saurabh Kabra | Jacqueline M. Cole
Source: Journal of Chemical Information and Modeling (article, 2025-01-31)
Field: Materials Science — Materials Chemistry

MechBERT: Language Models for Extracting Chemical and Property Relationships about Mechanical Stress and Strain Language models are transforming materials-aware natural-language processing by enabling the extraction of dynamic, context-rich information from unstructured text, thus, moving beyond the limitations of traditional information-extraction methods. Moreover, small language models are on the rise because some of them can perform better than large language models (LLMs) when given domain-specific question-answer tasks, especially about an application area that relies on a highly specialized vernacular, such as materials science. We therefore present a new class of MechBERT language models for understanding mechanical stress and strain in materials. These employ Bidirectional Encoder Representations for transformer (BERT) architectures. We showcase four MechBERT models, all of which were pretrained on a corpus of documents that are textually rich in chemicals and their stress-strain properties and were fine-tuned on question-answering tasks. We evaluated the level of performance of our models on domain-specific as well as general English-language question-answer tasks and also explored the influence of the size and type of BERT architectures on model performance. We find that our MechBERT models outperform BERT-based models of the same size and maintain relevancy better than much larger BERT-based models when tasked with domain-specific question-answering tasks within the stress-strain engineering sector. These small language models also enable much faster processing and require a much smaller fraction of data to pretrain them, affording them greater operational efficiency and energy sustainability than LLMs. Strain (injury) ; Property (philosophy) ; Stress (linguistics) ; Stress–strain curve ; Materials science ; Composite material ; Linguistics ; Deformation (meteorology) ; Biology ; Philosophy ; Epistemology Machine Learning in Materials Science ; Topic Modeling ; Software Engineering Research
Authors: Othman Al‐Dossary | Lina M. Alnaddaf | Jameel M. Al‐Khayri
Source: Frontiers in Plant Science (review, 2025-10-14)
Field: Materials Science — Materials Chemistry

Crop management to enhance plant resilience to abiotic stress using nanotechnology: towards more efficient and sustainable agriculture Nanotechnology has become a transformative tool in modern agriculture, playing a pivotal role in enhancing crop resilience to abiotic stresses, including drought, salinity, and extreme temperatures. As global population growth and environmental challenges place increasing pressure on agricultural systems, nanotechnology plays a crucial role in enhancing crop yields and ensuring long-term sustainability. Nanotechnology, through advanced applications, optimizes nutrient delivery, strengthens plant defense mechanisms, and enables precise monitoring of environmental conditions. These innovations enhance soil quality, regulate physiological responses in plants, and mitigate the adverse effects of environmental stressors, thereby promoting sustainable farming practices and improving food production efficiency. Nanoparticles (NPs), synthesized through green methods using plant or microbial extracts, have shown promise in enhancing stress tolerance by facilitating uptake, translocation, and intracellular movement within plants. Major factors influencing NPs efficacy include size, concentration, composition, and duration of exposure. Biosensors and nanobiosensors provide prognostic tools for real-time detection and management of plant stress. Despite their potential benefits, the use of nanotechnology in agriculture raises concerns regarding environmental and health impacts. The accumulation of NPs in soil and aquatic ecosystems may affect microbial diversity, disrupt soil enzymatic activity, and alter plant-microbe interactions, posing risks to non-target organisms and overall ecosystem health. Moreover, variability in plant responses to NPs complicates the development of standardized application protocols. Therefore, its successful adoption relies on sustained interdisciplinary research, ethical oversight, and the development of sound policy frameworks. This integrated approach is crucial for developing resilient, efficient, and sustainable agricultural systems that can meet future challenges. Agriculture ; Sustainable agriculture ; Sustainability ; Resilience (materials science) ; Abiotic component ; Sustainable development ; Psychological resilience ; Ecosystem ; Soil health Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements ; Aluminum toxicity and tolerance in plants and animals
Authors: Н. А. Болдырев | Egor S. Esin | Lidia A. Shilkina | С. И. Дудкина | А. В. Нагаенко | Л. А. Резниченко
Source: Ceramics (article, 2025-01-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Superstoichiometric Bismuth Addition on the Structure and Dielectric Characteristics of the Solid Solutions (1−x)BiFeO3-xBaTiO3 Ceramic samples of solid solutions of the binary system (1−x)BiFeO3-xBaTiO3 + 2 wt.% Bi2O3 (0.29 ≤ x ≤ 0.33, Δx = 0.01) were prepared using the conventional solid-phase reaction method with and without mechanical activation. Using X-ray studies, it was found that the objects have a pseudocubic crystal structure, and limited solubility occurs in solid solutions of the studied composition, as evidenced by the presence of regions with an increased Bi or Ba content and similar cell parameters. A diffuse phase transition occurred from the FE to PE state in the temperature ranges of (650–850) K. Relaxor-like behavior and the smearing of the phase transition in the studied ceramics can be associated with the presence of non-interacting regions with an increased content of Bi or Ba, different modulation, and crystal lattice symmetry. The grain morphology and dielectric characteristics of the selected solid solutions were investigated. The highest piezoelectric coefficient, d33 = 120 pC/N, was obtained in the mechanically activated ceramics 0.71BiFeO3-0.29BaTiO3 + 2 wt.% Bi2O3. Solid solution ; Materials science ; Dielectric ; Ceramic ; Bismuth ; Phase transition ; Crystal structure ; Phase (matter) ; Grain size ; Piezoelectric coefficient ; Piezoelectricity ; Crystal (programming language) ; Analytical Chemistry (journal) ; Crystallography ; Thermodynamics ; Chemistry ; Composite material ; Metallurgy ; Chromatography Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Dielectric properties of ceramics