jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Blessing Inuaghata Etinosa | E. Smart | Damilola Emmanuel Olayiwola | Jude Ifeanyichukwu Ishiwu | Ugochukwu Daniel Okwor | C. Dike | Olaoluwa John Adeleke
Source: Global Journal of Engineering and Technology Advances (article, 2025-06-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flexible and wearable energy storage devices: Nanomaterials, device architectures, and bio-integrated applications The rapid evolution of wearable and bio-integrated electronics has intensified the demand for high-performance, deformable energy storage systems that can seamlessly conform to the human body while maintaining electrochemical efficiency and mechanical durability. This review critically synthesizes recent advancements in flexible energy storage devices (FESDs), emphasizing cutting-edge developments from 2022 to 2025. It begins by exploring material innovations, including carbon-based nanomaterials like graphene, carbon nanotubes, and MXenes; metal nanowires and oxides; and hybrid composites, detailing their contributions to conductivity, flexibility, and energy storage performance. The discussion progresses to novel device architectures, such as planar, fiber-shaped, and origami-inspired geometries for both supercapacitors and flexible batteries, with special attention to electrode design, substrate selection, and encapsulation techniques that ensure resilience under bending, twisting, and stretching. Integration into real-world applications is analyzed across textile-based platforms, skin-mounted and implantable systems, and self-powered hybrid configurations that combine triboelectric, piezoelectric, or photovoltaic modules for autonomous operation. Experimental validations through real-time use cases in health monitoring, athletic performance, and military wearables underscore the feasibility of these technologies. This review also rigorously evaluates the core challenges impeding widespread adoption, including the trade-off between energy density and flexibility, cycling stability under mechanical stress, safety concerns, toxicity of active materials, and barriers in large-scale manufacturing and cost. Looking ahead, it identifies key research trajectories such as biodegradable electronics, AI-enabled energy systems, and edge-computing integration, and calls for intensified interdisciplinary collaborations spanning materials science, bioengineering, and human–machine interfacing. By articulating both the technological progress and strategic research pathways, this article presents a forward-thinking vision to guide academia and industry toward a new era of smart, energy-autonomous wearable systems. Wearable computer ; Nanomaterials ; Energy storage ; Wearable technology ; Nanotechnology ; Computer science ; Materials science ; Embedded system ; Physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Bader Huwaimel | Saad Alqarni
Source: Scientific Reports (article, 2025-04-21)
Field: Chemistry — Organic Chemistry

Design of C24 fullerene-based sensors for gamma-butyrolactone detection as advanced tools for biomedical and pharmaceutical applications The detection of gamma-butyrolactone (GBL) is crucial in medicinal chemistry due to its role as a precursor to gamma-hydroxybutyrate (GHB) and its potential for misuse. This study presents a sensor for GBL detection based on fullerene C<sub>24</sub> and its beryllium-, calcium-, and magnesium-doped derivatives. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we optimized the structures and analyzed their electronic, optical, and quantum properties. Key parameters such as energy gaps, chemical reactivity, dipole moments, and adsorption energies were evaluated. Among the studied systems, magnesium-doped C<sub>24</sub> (MgC<sub>23</sub>) exhibited the highest reactivity, a pronounced red shift in UV absorption upon GBL complexation, and an optimal balance of adsorption energy and recovery time. These results highlight MgC<sub>23</sub> as a promising candidate for sensitive and efficient GBL detection in pharmaceutical and forensic applications. Fullerene ; Computer science ; Nanotechnology ; Materials science ; Chemistry Fullerene Chemistry and Applications ; Pharmacological Effects and Assays ; Analytical Chemistry and Sensors
Authors: Xiangping Xu | Xiaodong Wang | Du Wang | Sudan Liu | Zhen‐An Qiao | Yabin Zhou
Source: Nanotechnology Reviews (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Hydrothermal synthesis of biomass-derived CQDs: Advances and applications Abstract Biomass-based carbon quantum dots (CQDs) are a new type of fluorescent nanomaterial that has received considerable attention due to their low cost, environmental friendliness, and excellent biocompatibility. This review highlights recent progress in the hydrothermal synthesis of these materials, focusing on the use of precursors derived from plants, animals, and microorganisms, as well as their applications in fields such as anti-counterfeiting, wastewater treatment, and biomedical research. Key factors influencing the hydrothermal synthesis, including temperature, pressure, and precursor selection, are discussed. The unique properties and challenges of biomass-derived CQDs are also examined, including issues related to synthesis efficiency, large-scale production, stability, and safety. Future research should aim to optimize synthesis techniques, improve material quality and durability, and address long-term stability and environmental adaptability in practical applications, particularly in anti-counterfeiting technologies. These advancements will further promote the widespread industrial and commercial application of biomass-derived CQDs. Hydrothermal circulation ; Biomass (ecology) ; Hydrothermal synthesis ; Environmental science ; Materials science ; Nanotechnology ; Process engineering ; Chemical engineering ; Geology ; Engineering ; Oceanography Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Catalytic Processes in Materials Science
Authors: Agnieszka Seremak | Izar Capel Berdiell | Bjørnar Arstad | Torstein Fjermestad | Stian Svelle
Source: The Journal of Physical Chemistry C (article, 2025-01-02)
Field: Chemistry — Inorganic Chemistry

Investigating the Flexibility of H-ZSM-5 Zeolite Upon Adsorption of Coke Precursors: A Theoretical and Experimental Approach The flexibility of the H-ZSM-5 zeolite upon adsorption of selected coke precursors was investigated using both theoretical and experimental approaches. Four structural models with varying active site locations were analyzed through density functional theory (DFT) simulations to determine their responses to different types and quantities of aromatic molecules. Complementary experimental analysis was performed, allowing for a direct comparison with the theoretical findings, using thermogravimetric analysis (TGA), nitrogen adsorption (N<sub>2</sub> adsorption), solid-state NMR, and X-ray diffraction (XRD). By employing proposed flexibility descriptors, significant structural changes in the MFI-type zeolite framework were identified, particularly in the unit cell parameters and the morphology of the straight channels. These changes were driven by electrostatic repulsion between adsorbates and by electrostatic attraction between adsorbates and the zeolite framework. The observed structural changes depended on both the active site location and the size and number of coke precursors. Consistent trends in structural flexibility were observed in both experimental and theoretical studies, primarily driven by variations in organic species loading. Our findings show the critical importance of active site location in influencing the magnitude of framework flexibility, which, in turn, affects the stabilization and accommodation of different coke precursors within the zeolite structure. Zeolite ; Adsorption ; Thermogravimetric analysis ; Coke ; Flexibility (engineering) ; Density functional theory ; Molecule ; Chemistry ; Materials science ; Computational chemistry ; Physical chemistry ; Chemical physics ; Chemical engineering ; Organic chemistry ; Catalysis ; Mathematics Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Shivani Aggarwal | Virender Singh Mor | Debashis Paul | Hemender Tanwar | Anurag Malik
Source: Seed Biology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Green nanopriming: a comparative analysis of chemical and bioinspired approaches for sustainable agriculture Addressing the global challenges of food security, environmental sustainability, and ecosystem preservation necessitates novel integrative approaches that harmonize agricultural productivity with ecological stewardship. Conventional synthetic nanoparticles, though promising for enhancing crop yields and mitigating environmental stressors, pose risks of phytotoxicity, cytotoxicity, and genotoxicity manifested through stunted plant growth, impaired germination, and root defects. This highlights the necessity of strategic nanoparticle concentration management and mitigation strategy development. Green nanopriming has emerged as an eco-conscious panacea, harnessing the intrinsic reducing capabilities of plant extracts to synthesize nanoparticles through green chemistry principles aligned with biocompatibility. Green nanopriming epitomizes the synergistic integration of cutting-edge nanotechnology with nature's wisdom, transcending applications in crop enhancement to encompass green nanopesticides, nutrient solubilization, and quality optimization. This holistic approach catalyzes sustainable agricultural transformation to address food security while preserving ecological integrity. Continuous interdisciplinary research amalgamating nanotechnology, plant biology, and environmental sciences is crucial for elucidating mechanisms, assessing risks and ensuring responsible deployment of this innovative technology. The advent of green nanopriming heralds an environmentally-conscious paradigm shift where advanced technology coexists symbiotically with nature, paving the path towards resilient, sustainable agricultural landscapes that meet growing global food demands while safeguarding planetary resources. Agriculture ; Sustainable agriculture ; Nanotechnology ; Biochemical engineering ; Environmental science ; Engineering ; Materials science ; Ecology ; Biology Nanoparticles: synthesis and applications ; Magnetic and Electromagnetic Effects ; Seed Germination and Physiology
Authors: Raneem Darraj | Mohammad Haroun | Ayat Abbod | Ibrahim Al Ghoraibi
Source: Clinical Medicine And Health Research Journal (article, 2025-02-26)
Field: Chemistry — Spectroscopy

Extraction of Methylparaben and Propylparaben using Magnetic Nanoparticles Parabens, notably methylparaben (MP) and propylparaben (PP), are being extensively utilized as preservatives in pharmaceuticals, cosmetics, and personal care products because of their antimicrobial characteristics. Their widespread application and persistence in environmental systems have, however, raised important issues regarding human health and environmental stability, such as endocrine disruption and bioaccumulation. There is therefore a growing demand for the development of extraction methods that are efficient, selective, and environment-friendly for parabens. Magnetic nanoparticles (MNPs) were found to be useful materials for paraben extraction because they have a large surface area, simple functionalization procedures, and fast magnetic separation features. The current paper reviews the application of MNPs for the extraction and elimination of methylparaben (MP) and propylparaben (PP) from pharmaceutical and environmental samples. The review covers different functionalization procedures such as surfactant-coated MNPs and magnetic solid-phase extraction, detailing their efficiency, selectivity, and sustainability. The paper also mentions novel methods such as green magnetic molecularly imprinted polymers and syringe-to-syringe magnetic fluid phase microextraction. By comparative analysis of various MNP-based methodologies, this article tries to find the best approaches to paraben contamination mitigation and environmental safety enhancement. Methylparaben ; Propylparaben ; Extraction (chemistry) ; Chromatography ; Nanoparticle ; Chemistry ; Magnetic nanoparticles ; Nanotechnology ; Materials science ; Organic chemistry ; Preservative Analytical Chemistry and Chromatography ; Analytical chemistry methods development
Authors: Meng Xiao | Jianping Meng | Hulin Zhang | Zhiyi Wu | Zhou Li
Source: Advanced Materials (review, 2025-07-21)
Field: Materials Science — Materials Chemistry

Ionic Gels for Low‐Grade Heat Energy Harvesting and Thermal Sensing Harvesting the low-grade heat energy from the environment and the human body remains an underutilized energy. Ionic thermoelectric (i-TE) gels have garnered significant attention in the fields of energy harvesting and sensing due to their exceptional stretchability, adaptability, ease of large-scale fabrication, and excellent thermoelectric performance. This review aims to provide a comprehensive overview of the recent progress of i-TE gels in application of temperature sensing and low-grade heat energy harvesting. The narration begins with the introduction of the synthetic and natural polymer for i-TE gels. Then, various methods are discussed to enhance the mechanical performance (stretchability, self-healing, and mechanical durability) to satisfy the flexible device based on i-TE gels. Noticeably, this work emphatically summarizes the improvement methods of thermopower for i-TE gels, including the preparation of n-type i-TE gels and the bidirectional modulation of their thermopower. Finally, this work explores the diverse applications of i-TE gels, including low-grade heat harvesting, sensing, human-machine interfaces, and biomedical applications. Materials science ; Ionic bonding ; Thermal ; Energy harvesting ; Thermal energy ; Ionic liquid ; Engineering physics ; Low energy ; Chemical engineering ; Nanotechnology ; Energy (signal processing) ; Ion ; Thermodynamics ; Organic chemistry Advanced Thermoelectric Materials and Devices ; Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors
Authors: Vera Giulimondi | Mikhail Agrachev | Sergei Kuzin | José Manuel González-Acosta | Andrea Ruiz‐Ferrando | Frank Krumeich | Federica Bondino | Y. Chiang | Matteo Vanni | Gunnar Jeschke | Núria López | Javier Pérez‐Ramírez
Source: Nature Communications (article, 2025-05-24)
Field: Materials Science — Materials Chemistry

Tracking life and death of carbon nitride supports in platinum-catalyzed vinyl chloride synthesis Deactivation of metal-based catalysts for vinyl chloride synthesis via acetylene hydrochlorination is often dictated by indispensable, catalytically-active carbon supports, but underlying mechanisms remain unclear. Carbon nitrides offer an attractive platform for studying them thanks to ordered structure and high N-content, which facilitates coking. Herein, we monitor the life and death of carbon nitride supports for Pt single atoms in acetylene hydrochlorination, demonstrating that specific N-functionalities and their restructuring cause distinct deactivation mechanisms. Varying polymerization and exfoliation degrees in pristine carbon nitrides (i.e., -NH<sub>x</sub> termination and N-vacancy concentrations), we establish graphitic and pyridinic N-atoms as C<sub>2</sub>H<sub>2</sub> adsorption sites and pyridinic N-vacancies as coking sites through kinetic and spectroscopic analyses. Uniquely suited for probing point defects, operando electron paramagnetic spectroscopy, coupled to simulations, reveals that HCl drives depolymerization, by protonating heptazine-linking graphitic N-atoms, and generates graphitic N-vacancies, forming NH<sub>3</sub>. These reduce C<sub>2</sub>H<sub>2</sub> adsorption and promote radical polymerization into coke, respectively, without altering Pt atoms. Design guidelines to mitigate deactivation are discussed, highlighting the importance of tracking active functionalities in carbons. Acetylene ; Graphitic carbon nitride ; Vinyl chloride ; Catalysis ; Polymerization ; Carbon fibers ; Carbon nitride ; Depolymerization ; Nitride ; Materials science ; Heteroatom ; Chemistry ; Photochemistry ; Nanotechnology ; Organic chemistry ; Polymer ; Copolymer Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Catalysis and Oxidation Reactions
Authors: Yannick Ureel | Lowie Tomme | Maarten K. Sabbe | Kevin M. Van Geem
Source: Catalysis Science & Technology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Genesys-Cat: automatic microkinetic model generation for heterogeneous catalysis with improved Bayesian optimization Genesys-Cat facilitates automated microkinetic model development for catalytic reactions based on a rule-based reaction network generator and enhanced Bayesian optimization. Bayesian optimization ; Catalysis ; Bayesian probability ; Computer science ; Chemistry ; Biological system ; Artificial intelligence ; Biology ; Biochemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: H. Rodrigues | Hudson R. Armando | Daniel A. da Silva | João Paulo C. L. da Costa | Luiz Antônio Ribeiro | Marcelo Lopes Pereira
Source: Journal of Chemical Theory and Computation (article, 2025-01-28)
Field: Materials Science — Materials Chemistry

Machine Learning Interatomic Potential for Modeling the Mechanical and Thermal Properties of Naphthyl-Based Nanotubes Two-dimensional (2D) nanomaterials are at the forefront of potential technological advancements. Carbon-based materials have been extensively studied since synthesizing graphene, which revealed properties of great interest for novel applications across diverse scientific and technological domains. New carbon allotropes continue to be explored theoretically, with several successful synthesis processes for carbon-based materials recently achieved. In this context, this study investigates the mechanical and thermal properties of DHQ-based monolayers and nanotubes, a carbon allotrope characterized by 4-, 6-, and 10-membered carbon rings, with a potential synthesis route using naphthalene as a molecular precursor. A machine-learned interatomic potential (MLIP) was developed to explore this nanomaterial's mechanical and thermal behavior at larger scales than those accessible through the first-principles calculations. The MLIP was trained on data derived from the DFT/PBE (density functional theory/Perdew-Burke-Ernzerhof) level using ab initio molecular dynamics (AIMD). Classical molecular dynamics (CMD) simulations, employing the trained MLIP, revealed that Young's modulus of DHQ-based nanotubes ranges from 127 to 243 N/m, depending on chirality and diameter, with fracture occurring at strains between 13.6 and 17.4% of the initial length. Regarding thermal response, a critical temperature of 2200 K was identified, marking the onset of a transition to an amorphous phase at higher temperatures. Interatomic potential ; Thermal ; Nanotechnology ; Computer science ; Materials science ; Molecular dynamics ; Physics ; Chemistry ; Computational chemistry ; Thermodynamics Carbon Nanotubes in Composites ; Machine Learning in Materials Science ; Graphene research and applications
Authors: Yuxin Xiang | Lili Zhang | Chang Liu
Source: Nanomaterials (review, 2025-07-28)
Field: Materials Science — Materials Chemistry

Electrical Properties of Carbon Nanotubes: From Individual to Assemblies Carbon nanotubes (CNTs) have attracted intense research interest owing to their unique one-dimensional structure and exceptional properties. However, when individual CNTs are assembled to macrostructures such as films and fibers, their electrical performance often deteriorates significantly. This review offers a comprehensive look at the recent progress in the electrical properties and measurement techniques of CNTs, ranging from individual nanotubes to their assemblies. Firstly, we explore the methods for measuring the electrical properties of individual CNTs, including scanning tunnelling microscopy, electron microscope-based nanoprobes, and measurements using nanodevices. Secondly, we examine how structural characteristics of CNTs (e.g., chirality, diameter, and defects) influence their electrical behaviors. A critical comparison between individual CNTs and their assemblies reveals the difficulties in transferring the electrical properties from nanoscale to bulk materials. Finally, we put forward strategies to boost the electrical conductivity of CNT assemblies and also sketch out future research and development directions. Carbon nanotube ; Materials science ; Nanotechnology ; Nanoscopic scale ; Chirality (physics) ; Electrical resistivity and conductivity ; Engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Nanotechnology research and applications
Authors: Martin Fitzner | Adrian Šošić | Alexander V. Hopp | Marcel Müller | Rim Rihana | Karin Hrovatin | Fabian Liebig | Mathias Winkel | Wolfgang Halter | Jan Gerit Brandenburg
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

BayBE: a Bayesian Back End for experimental planning in the low-to-no-data regime The Bayesian Back End (BayBE) has a range of advanced features enabling scientists to go beyond the basic Bayesian optimization loop and readily tackle real world experimental campaigns. Bayesian probability ; Computer science ; Environmental science ; Artificial intelligence Machine Learning in Materials Science ; Statistical Methods in Clinical Trials ; Computational Drug Discovery Methods
Authors: Rebecca Lindsey | Sorin Bastea | Sébastien Hamel | Yanjun Lyu | Nir Goldman | Vincenzo Lordi
Source: npj Computational Materials (article, 2025-02-07)
Field: Materials Science — Materials Chemistry

ChIMES Carbon 2.0: A transferable machine-learned interatomic model harnessing multifidelity training data Abstract We present new parameterizations of the ChIMES physics informed machine-learned interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to 10,000 K and 100 GPa, along with a new multi-fidelity active learning strategy. The resulting models show significant improvement in accuracy and temperature/pressure transferability relative to the original ChIMES carbon model developed in 2017 and can serve as a foundation for future transfer-learned ChIMES parameter sets. Applications to carbon melting point prediction, shockwave-driven conversion of graphite to diamond, and thermal conversion of nanodiamond to graphitic nanoonion are provided. Ultimately, we find the new models to be robust, accurate, and well-suited for modeling evolution in carbon systems under extreme conditions. Training (meteorology) ; Training set ; Carbon fibers ; Computer science ; Artificial intelligence ; Physics ; Algorithm Machine Learning in Materials Science ; High-pressure geophysics and materials ; Diamond and Carbon-based Materials Research