jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aiman Tarıq | Hayrullah Gün Kadıoğlu | Büşra Uzun | Babür Deliktaş | Mustafa Özgür Yaylı
Source: Archive of Applied Mechanics (article, 2025-03-20)
Field: Materials Science — Materials Chemistry

Modeling the viscoelastic behavior of a FG nonlocal beam with deformable boundaries based on hybrid machine learning and semi-analytical approaches Abstract This study investigates the free vibration behavior of Euler–Bernoulli beams made of viscoelastic materials using nonlocal theory. The mechanical properties of the nanobeam are functionally graded through its thickness, and the viscoelastic effects on energy damping are considered. Furthermore, micro- and nano-scale structural effects are incorporated into the model using nonlocal elasticity theory. Based on this, a semi-analytical solution method is developed to determine the natural frequencies and damping ratios of the beam under elastic boundary conditions. The effects of various parameters such as geometry, material grading, viscoelastic properties, and nonlocality on the dynamic behavior of beam are studied using this solution, and the results are compared with other studies in literature. Subsequently, a space-filling sampling technique is used to generate well-distributed samples of input parameters uniformly across an input space. The generated dataset is used to train various machine learning (ML) models such as k-nearest neighbor, decision tree regression, extreme gradient boosting, and light gradient boosting. Various hyperparameter optimization techniques including metaheuristic algorithms (particle swarm and genetic algorithms) and model-based methods (Bayesian optimization with Gaussian process and tree-structured Parzen estimator) are explored. A detailed study is conducted to identify the most efficient optimization technique with the most robust ML model. It is found that the decision tree regression incorporated into Bayesian optimization with tree-structured Parzen estimator) achieves the best performance in terms of computational cost and accuracy. This hybrid model requires only 11.64 s to train and perfectly predicts vibration frequencies with coefficient of determination ( R 2 ) of 1. The model's robustness is further validated using comprehensive statistical and graphical evaluations. Viscoelasticity ; Beam (structure) ; Computer science ; Classical mechanics ; Physics ; Materials science ; Optics ; Composite material Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Numerical methods in engineering
Authors: Muhammad Danish Ali | Anna Starczewska | Tushar Kanti Das | Marcin Jesionek
Source: International Journal of Molecular Sciences (review, 2025-05-27)
Field: Materials Science — Materials Chemistry

Exploration of Sp-Sp2 Carbon Networks: Advances in Graphyne Research and Its Role in Next-Generation Technologies Graphyne, a hypothetical carbon allotrope comprising sp and sp<sup>2</sup> hybridized carbon atoms, has garnered significant attention for its potential applications in next-generation technologies. Unlike graphene, graphyne's distinctive acetylenic linkages endow it with a tunable electronic structure, directional charge transport, and superior mechanical flexibility. This review delves into the structural variety, theoretical underpinnings, and burgeoning experimental endeavors associated with various graphyne allotropes, including α-, β-, γ-, and 6,6,12-graphyne. It examines synthesis methods, structural and electronic characteristics, and the material's prospective roles in diverse fields, such as nanoelectronics, transistors, hydrogen storage, and desalination. Additionally, it highlights the use of computational modeling techniques-density functional theory (DFT), GW approximation, and nonequilibrium Green's function (NEGF)-to anticipate and validate properties without fully scalable experimental data. Despite substantial theoretical progress, the practical implementation of graphyne-based devices faces several challenges. By critically assessing current research and identifying strategic directions, this review underscores graphyne's potential to revolutionize advanced materials science. Graphyne ; Carbon fibers ; Computational biology ; Nanotechnology ; Biochemical engineering ; Computer science ; Data science ; Biology ; Engineering ; Materials science ; Graphene Graphene research and applications ; 2D Materials and Applications ; Molecular Junctions and Nanostructures
Authors: Zhucheng Yang | Jingkuan Lyu | Qian Jing | Yifan Wang | Zhenghan Liu | Qiaofeng Yao | Tiankai Chen | Yitao Cao | Jianping Xie
Source: Chemical Science (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Glutathione: a naturally occurring tripeptide for functional metal nanomaterials Glutathione (GSH), a naturally occurring tripeptide, plays an important role as an intracellular antioxidant in the physiological microenvironment and participates in redox balance, detoxification, and cellular and disease regulation. The unique structural features of GSH, including the reductive thiol and multiple coordination sites (carboxyl and amino group), make it a significant molecule not only in the physiological context but also as a ligand in the development of functional metal nanomaterials. In this context, GSH's role as a protective ligand and reducing agent in surface etching and ligand exchange reactions has been explored at the molecular level, expanding the diversity of GSH-protected metal nanomaterials. With photoluminescence (PL) as one of its most intriguing properties, investigations into GSH's influence on PL properties emphasize its multifaceted coordination capabilities in surface coating, charge transfer from electron-rich functional groups, chirality arising from its unique structure, and available conjugation sites. Moreover, the biocompatibility of GSH, combined with the synergistic effect of metal components, renders GSH-protected nanomaterials an "Inseparable Duo" highly suited for applications in bio-sensing, bio-imaging <i>via</i> PL radiative decay and anti-cancer bio-therapies through photothermal therapy, photodynamic therapy, and radiotherapy. By exploring the multifaceted roles of GSH, this <i>Perspective</i> aims to highlight pathways including the encouragement of deeper synthetic exploration, innovative design at the bio-nano interface, and expanded nanobiomedical applications. Tripeptide ; Glutathione ; Nanomaterials ; Chemistry ; Nanotechnology ; Materials science ; Biochemistry ; Peptide ; Enzyme Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: Nisha T. Padmanabhan | Laura Clarizia | Priyanka Ganguly
Source: Current Opinion in Chemical Engineering (article, 2025-04-18)
Field: Materials Science — Materials Chemistry

Advancing hydrogen storage: critical insights to potentials, challenges, and pathways to sustainability Research in green hydrogen production is advancing through photocatalysis and electrocatalysis, but storage remains a challenge. Promising hydrogen carriers, such as methanol, ammonia, formic acid, liquid organic hydrogen carriers, and metal hydrides, face issues like low hydrogen content and high energy demands. This review highlights innovations in hydrogen storage, focusing on carrier synthesis and photocatalytic hydrogen release for sustainable, energy-efficient solutions. Advancing catalysts, reactors, lifecycle assessments, and economic feasibility is crucial. Hybrid approaches and augmented intelligence are essential for developing cost-effective, high-efficiency storage systems, driving progress toward a sustainable hydrogen economy. Sustainability ; Hydrogen storage ; Risk analysis (engineering) ; Computer science ; Environmental science ; Business ; Hydrogen ; Biology ; Chemistry ; Ecology Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Kotesh Kumar Mandari | Misook Kang
Source: Advances in Industrial and Engineering Chemistry (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

g-C3N4/MXene-based heterostructures: advanced catalysts for efficient and sustainable renewable energy production Abstract A possible way to promote sustainable and clean energy generation is the utilization of the water splitting procedure for photocatalytic hydrogen (H 2 ) production. Owing to its favorable band structure, chemical stability, and environmental friendliness, graphitic carbon nitride (g-C 3 N 4 ) is an exceptional type of photocatalyst; however, its extensive use is hindered by its low photocatalytic activity. In order to address this issue, there has been considerable interest in mixing g-C 3 N 4 with MXene-based 2D materials, owing to their high surface area, flexible surface chemistry, and higher conductivity. This report highlights current developments in g-C 3 N 4 /MXene nanocomposites for improved photocatalytic H 2 production. The structure, characteristics, and applications of type-II, Z-scheme, S-scheme, Schottky, and ternary heterojunctions, along with their photocatalytic H 2 evolution, are carefully examined. The synergistic effects of g-C 3 N 4 and MXenes improve the photocatalytic efficiency by enabling effective charge carrier separation and electron transportation. In addition to structural optimization and interface engineering methods, important problems such as inadequate light absorption and charge carrier mobility are thoroughly discussed, along with the stability under long-term operation and advances in scalable applications. The novelty of this review outlines the potential commercial applications of g-C 3 N 4 /MXene-based systems in hydrogen generation, along with future directions in this area. Renewable energy ; Heterojunction ; Catalysis ; Production (economics) ; Sustainable energy ; Business ; Sustainable production ; Materials science ; Chemistry ; Optoelectronics ; Engineering ; Electrical engineering ; Economics MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Chen-Ge Chen | Chenyu Xu | Peng‐Fei Sui | Guangyu Deng | Yicheng Wang | Jinhao Mei | Entao Zhang | Yanwei Zhang | Jing‐Li Luo
Source: Electrochemical Energy Reviews (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Recent Advances in Solid Oxide Electrolysis Cells for Solar Energy Conversion Abstract To implement global energy transitions, the efficient utilization of clean energy plays a central role in the process and has become an imperative task. Among various approaches, solid oxide electrolysis cells (SOECs) stand out as exceptional energy conversion devices because of their ability to transform thermal and electrical energy into chemical energy. For example, solar energy is a clean and renewable energy source and can be effectively harnessed to power SOECs, thereby facilitating efficient conversion from solar to chemical energy. In light of the growing interest in leveraging SOECs for solar energy conversion, a systematic collation and comprehensive review of the relevant studies reported thus far have yet to be conducted. This review summarizes and analyzes recent advances in the field of SOECs, including their fundamentals, performance metrics, current status, and methods of integration with solar energy. It also proposes various optimization strategies for the existing integration of solar energy with SOEC systems, with a specific emphasis on full-spectrum utilization. Finally, this study provides a perspective on the future development and challenges for SOECs in the context of solar energy conversion. Graphical Abstract Electrolysis ; Energy transformation ; Materials science ; Solar energy conversion ; Oxide ; Solar energy ; Energy conversion efficiency ; Chemical engineering ; Engineering physics ; Process engineering ; Optoelectronics ; Chemistry ; Electrical engineering ; Metallurgy ; Physics ; Electrode ; Engineering ; Thermodynamics ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Catalysis and Oxidation Reactions
Authors: Jiaqi Guo | Songfeng Pei | Kun Huang | Qisheng Zhang | Xizhong Zhou | Jinmeng Tong | Zhibo Liu | Hui–Ming Cheng | Wencai Ren
Source: Nature Communications (article, 2025-01-16)
Field: Materials Science — Materials Chemistry

Control of water for high-yield and low-cost sustainable electrochemical synthesis of uniform monolayer graphene oxide With the rapid development of graphene industry, low-cost sustainable synthesis of monolayer graphene oxide (GO) has become more and more important for many applications such as water desalination, thermal management, energy storage and functional composites. Compared to the conventional chemical oxidation methods, water electrolytic oxidation of graphite-intercalation-compound (GIC) shows significant advantages in environmental-friendliness, safety and efficiency, but suffers from non-uniform oxidation, typically ~50 wt.% yield with ~50% monolayers. Here, we show that water-induced deintercalation of GIC is responsible for the non-uniform oxidation of the water electrolytic oxidation method. Using in-situ experiments, the control principles of water diffusion governing electrochemical oxidation and deintercalation of GIC are revealed. Based on these principles, a liquid membrane electrolysis method was developed to precisely control the water diffusion to achieve a dynamic equilibrium between oxidation and deintercalation, enabling industrial sustainable synthesis of uniform monolayer GO with a high yield (~180 wt.%) and a very low cost (~1/7 of Hummers' methods). Moreover, this method allows precise control on the structure of GO and the synthesis of GO by using pure water. This work provides new insights into the role of water in electrochemical reaction of graphite and paves the way for the industrial applications of GO. Graphene ; Yield (engineering) ; Oxide ; Monolayer ; Electrochemistry ; Control (management) ; Materials science ; Nanotechnology ; Computer science ; Chemistry ; Electrode ; Artificial intelligence ; Composite material Graphene research and applications ; Advancements in Battery Materials ; Supercapacitor Materials and Fabrication
Authors: Akram Khalajiolyaie | Cuiying Jian
Source: Environments (review, 2025-02-02)
Field: Materials Science — Materials Chemistry

Advances in Graphene-Based Materials for Metal Ion Sensing and Wastewater Treatment: A Review Graphene-based materials, including graphene oxide (GO) and functionalized derivatives, have demonstrated exceptional potential in addressing environmental challenges related to heavy metal detection and wastewater treatment. This review presents the latest advancements in graphene-based electrochemical and fluorescence sensors, emphasizing their superior sensitivity and selectivity in detecting metal ions, such as Pb2⁺, Cd2⁺, and Hg2⁺, even in complex matrices. The key focus of this review is on the use of molecular dynamics (MD) simulations to understand and predict ion transport through graphene membranes, offering insights into their mechanisms and efficiency in removing contaminants. Particularly, this article reviews the effects of external conditions, pore radius, functionalization, and multilayers on water purification to provide comprehensive insights into filtration membrane design. Functionalized graphene membranes exhibit enhanced ion rejection through tailored electrostatic interactions and size exclusion effects, achieving up to 100% rejection rates for selected heavy metals. Multilayered and hybrid graphene composites further improve filtration performance and structural stability, enabling sustainable, large-scale water purification. However, challenges related to fabrication scalability, environmental impact, and cost remain. This review also highlights the importance of computational approaches and innovative material designs in overcoming these barriers, paving the way for future breakthroughs in graphene-based filtration technologies. Graphene ; Materials science ; Wastewater ; Nanotechnology ; Sewage treatment ; Metal ions in aqueous solution ; Metal ; Environmental science ; Waste management ; Engineering ; Metallurgy Graphene research and applications ; Graphene and Nanomaterials Applications ; Advanced biosensing and bioanalysis techniques
Authors: Akhil S. Nair | Lucas Foppa | Matthias Scheffler
Source: npj Computational Materials (article, 2025-05-26)
Field: Materials Science — Materials Chemistry

Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis Abstract The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are often unknown if the property is governed by a high intricacy of many atomistic processes. Here, we develop an AL workflow based on the sure-independence screening and sparsifying operator (SISSO) symbolic regression approach. SISSO identifies analytical expressions correlated with a given materials property. These expressions depend on a few, key physical parameters, out of many offered primary features . Crucially, we train ensembles of SISSO models in order to quantify mean predictions and their uncertainty, enabling the use of SISSO in AL. We combine bootstrap sampling with Monte-Carlo dropout of primary features to obtain different datasets, which are used to train multiple SISSO models of the ensembles. The ensemble strategy improves the model performance with the feature dropout procedure alleviating the overconfidence issues observed for the widely used bagging ensemble approach. We demonstrate the SISSO-guided AL workflow by identifying acid-stable oxides for water splitting using high-quality DFT-HSE06 calculations. From a pool of 1470 materials, 12 acid-stable materials are identified in only 30 AL iterations. The materials-property maps provided by SISSO along with the uncertainty estimates reduce the risk of missing promising portions of the materials space that were overlooked in the initial, possibly biased dataset. Workflow ; Electrocatalyst ; Computer science ; Chemistry ; Database Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Electrochemical Analysis and Applications
Authors: Saweta Garg | Pankaj Singla | Sarbjeet Kaur | Francesco Canfarotta | Eirini Velliou | James A. Dawson | Nikil Kapur | Nicholas J. Warren | Shoba Amarnath | Marloes Peeters
Source: Macromolecules (review, 2025-02-01)
Field: Chemistry — Analytical Chemistry

Future Perspectives on the Automation and Biocompatibility of Molecularly Imprinted Polymers for Healthcare Applications Molecular recognition is of crucial importance in several healthcare applications, such as sensing, drug delivery, and therapeutics. Molecularly imprinted polymers (MIPs) present an interesting alternative to biological receptors (e.g., antibodies, enzymes) for this purpose since synthetic receptors overcome the limited robustness, flexibility, high-cost, and potential for inhibition that comes with natural recognition elements. However, off the shelf MIP products remain limited, which is likely due to the lack of a scalable production approach that can manufacture these materials in high yields and narrow and defined size distributions to have full control over their properties. In this Perspective, we will confer how breakthroughs in the automation of MIP design, manufacturing, and evaluation of performance will accelerate the (commercial) implementation of MIPs in healthcare technology. In addition, we will discuss how prediction of the <i>in vivo</i> behavior of MIPs with animal-free technologies (e.g., 3D tissue models) will be critical to assess their clinical potential. Biocompatibility ; Molecularly imprinted polymer ; Polymer ; Nanotechnology ; Health care ; Automation ; Polymer science ; Materials science ; Chemistry ; Engineering ; Organic chemistry ; Catalysis ; Selectivity Analytical chemistry methods development ; Innovative Microfluidic and Catalytic Techniques Innovation ; Microfluidic and Capillary Electrophoresis Applications
Authors: Qiang Chen | Jong S. Kim | Myungwoo Choi | Seokwoo Jeon
Source: Nano Convergence (review, 2025-06-27)
Field: Materials Science — Materials Chemistry

Advancing solar energy applications with graphene: the potential of minimally oxidized graphene Integrating carbon nanomaterials into solar energy technologies has emerged as a promising strategy to improve efficiency, scalability, and sustainability. Although graphene has excellent carrier mobility, electrical conductivity, and optical transparency, graphene derivatives such as graphene oxide (GO) and reduced graphene oxide (rGO) suffer from significant structural defects and disruption of the sp<sup>2</sup>-hybridized carbon lattice caused by oxidative processing, severely limiting their electronic and optoelectronic performances. To address these limitations, minimally oxidized graphene (MOG), which includes non-oxidized graphene flakes (NOGFs) and low-oxidized graphene quantum dots (GQDs), has been developed via a nondestructive approach based on ion or molecular intercalation followed by liquid-phase exfoliation. These materials retain the integrity of a π-conjugated network and offer tunable functionalities and solution processability. NOGFs exhibit high conductivity, broadband light absorption, and thermal stability, making them ideal materials for use in solar cell electrodes, photothermal absorbers, and photocatalytic scaffolds. GQDs with tunable bandgaps and abundant functional groups serve as interfacial modifiers in solar cells and as active sites for photocatalysis. This review summarizes recent advances in MOG, focusing on structure-property-performance relationships and applications in solar energy conversion. A comparative evaluation with conventional GO/rGO-based systems is presented along with future directions toward developing high-efficiency graphene-enabled solar technologies. Graphene ; Materials science ; Nanotechnology ; Photothermal therapy ; Oxide ; Nanomaterials ; Quantum dot ; Optoelectronics Graphene research and applications ; Carbon and Quantum Dots Applications ; Supercapacitor Materials and Fabrication
Authors: Moein Mohammadi‐Jorjafki | Milad Babazadeh‐Mamaqani | Reza Khalilzadeh | Hossein Roghani‐Mamaqani | Richard Hoogenboom | Feng Wang
Source: Progress in Polymer Science (article, 2025-06-14)
Field: Materials Science — Materials Chemistry

Multimode anticounterfeiting materials based on polymers and supramolecular chemistry Polymer ; Supramolecular chemistry ; Materials science ; Nanotechnology ; Polymer science ; Multi-mode optical fiber ; Polymer chemistry ; Chemistry ; Organic chemistry ; Optics ; Physics ; Molecule ; Optical fiber ; Composite material Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials