jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: R. Reshma | C. James | B.S. Arun Sasi | S. Jolly | A.R. Twinkle
Source: Next Materials (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Oxygen vacancy-engineered Ti₃C₂Tₓ MXenes for photocatalytic degradation of pharmaceutical residues in aqueous systems: Molecular mechanisms and future directions The increasing prevalence of pharmaceutical contaminants in aquatic environments poses a critical challenge to water safety and ecological health. Among emerging remediation strategies, Ti₃C₂Tₓ MXenes—two-dimensional transition metal carbides—have garnered attention for their unique tunable surface chemistry and photocatalytic activity. This review provides an in-depth analysis of the role of oxygen vacancy engineering in enhancing the photocatalytic degradation of pharmaceuticals. We explore synthetic strategies for inducing oxygen vacancies, their impact on band structure modulation, charge separation, and reactive oxygen species generation, and how these vacancies facilitate pollutant-specific interactions at the molecular level. Comparative analyses with conventional photocatalysts underscore the superior reactivity, selectivity, and scalability potential of Ti₃C₂Tₓ-based systems. Mechanistic insights, drawn from both experimental studies and density functional theory, reveal critical pathways for pollutant degradation. The review concludes with a roadmap outlining future challenges and opportunities, highlighting the promise of AI-guided design and hybrid material architectures in enabling sustainable, precision-targeted water treatment. • Oxygen vacancies in Ti₃C₂Tₓ MXenes boost light absorption, charge dynamics, and pollutant interactions in water. • Integrated experimental–theoretical studies linking spectroscopy, electronic structure, adsorption, and pollutant degradation. • Defect–pollutant interactions: surface vacancies dictate adsorption orientation, charge transfer, and drug degradation selectivity. • Comparative analysis with TiO₂, ZnO, and MOFs shows Ti₃C₂Tₓ–V_O excels in stability, reusability, and ROS generation. • AI-guided defect engineering and hybrid material design for future molecular-level environmental remediation. MXenes ; Degradation (telecommunications) ; Aqueous solution ; Photocatalysis ; Oxygen ; Vacancy defect ; Chemical engineering ; Materials science ; Chemistry ; Nanotechnology ; Catalysis ; Organic chemistry ; Crystallography ; Computer science ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Advanced biosensing and bioanalysis techniques
Authors: Valerie Ortiz-Gómez | Rafael Maldonado‐Hernández
Source: ACS Omega (review, 2025-05-20)
Field: Chemistry — Organic Chemistry

Challenges and Opportunities: Interplay between Infectious Disease and Antimicrobial Resistance in Medical Device Surface Applications Antimicrobial resistance (AMR) is a growing silent pandemic driven by multidrug-resistant infections, particularly those associated with medical devices such as dental implants, heart valves, and urinary catheters. This review addresses the urgent need for alternative antimicrobial strategies by exploring the integration of artificial intelligence (AI) in the discovery of antimicrobial peptides (AMPs) and the rational design of bioactive surfaces. We describe how AI-based models accelerate the identification and optimization of peptide candidates with potent antibiofilm activity. Moreover, we examine recent advancements in surface engineering, such as biomimetic coatings, quorum sensing inhibitors, and enzyme-based strategies, that disrupt bacterial colonization and biofilm formation. The novelty of this work lies in its unified perspective that bridges computational prediction, materials science, and microbial pathogenesis to inform the next generation of antimicrobial surfaces. By highlighting innovative AI-assisted approaches and emerging hybrid strategies, this review underscores their potential to mitigate device-associated infections and address the broader challenge of AMR in healthcare settings. Infectious disease (medical specialty) ; Antimicrobial ; Antibiotic resistance ; Intensive care medicine ; Disease ; Medicine ; Biology ; Microbiology ; Antibiotics ; Internal medicine Antimicrobial agents and applications ; Biosensors and Analytical Detection ; Bacterial biofilms and quorum sensing
Authors: Jianglong Kong | Siyuan Ma | Runxuan Chu
Source: Food Hydrocolloids (article, 2025-08-11)
Field: Materials Science — Biomaterials

Plant protein–based active and smart food packaging: applications and perspectives Active packaging ; Food packaging ; Food science ; Nanotechnology ; Biochemical engineering ; Computer science ; Chemistry ; Biotechnology ; Engineering ; Materials science ; Biology Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Sensory Analysis and Statistical Methods
Authors: Navid Rabiee | Mohammad Rabiee
Source: Coordination Chemistry Reviews (article, 2025-07-24)
Field: Materials Science — Biomaterials

Molecular engineering of non-covalent interactions for controlled nanomaterial assembly: Chemical principles and materials design Chemistry ; Nanomaterials ; Covalent bond ; Nanotechnology ; Molecular engineering ; Organic chemistry Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Meng Zhou | Ling Zhu | Shuai Chen | Siying An | Lishan Liang | Yuqing Cao | Jie Fang | Yongluo Qiao
Source: ACS Applied Materials & Interfaces (review, 2025-06-25)
Field: Materials Science — Surfaces, Coatings and Films

Superhydrophobic Conductive Materials: System Design, Processing Adjustment, and Promising Applications The working efficiency, reliability, and stability of electronic materials and devices in real environments often face challenges from humid conditions, aging, mildew, chemical damage (especially corrosion), and physical damage (like freezing and abrasion). To address these issues, endowing conductive materials with bionic superhydrophobicity offers promising solutions by providing them with wet-resistant, antifreezing, anticorrosion, antifouling, and other functions. Through different methods including immersion, coating, spraying, solvothermal reaction, and layer-by-layer (LBL) self-assembly, etching and screen printing, etc., superhydrophobic conductive materials (SCMs) exhibiting surface wettability with contact angles exceeding 150° and typical electrical conductivity over 10<sup>-6</sup> S/cm level, have been processed into various forms such as coatings, films, foams, aerogels, elastomer and so on. They have realized utilization not only in traditional domains like waterproofing, deicing, self-cleaning, oil/water separation, anticorrosion, electromagnetic interference shielding (EIS), sensors, and solar cells but also in emerging fields such as wearable and biomedical electronics. Herein, this review offers a comprehensive and systematic overview of promising research progress in this field. Specially, the challenge of the design and adjustment of the competitive dual functions in relation to the composition of various conductive fillers (metals, carbon-based materials, CPs, MXenes, etc.) and hydrophobic materials (polymers, fabrics, rubbers, metals, etc.) together with diverse processing and surface treating strategies is highly emphasized. Their significant potential for application in devices in line with diverse scenarios to realize multiple functions or long-term operating reliability is discussed in detail. Further exploration of surface-interface tuning mechanisms and material systems, with the assistance of artificial intelligence (AI), additive manufacturing, etc., is planned to pave the way for more innovative applications across interdisciplinary fields. This review could also give insights into facing the challenge of endowing superhydrophobic materials with other photoelectromagnetic functionalities. Materials science ; Electrical conductor ; Nanotechnology ; Composite material Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Aerogels and thermal insulation
Authors: Vincent Vangrunderbeek | Keer Zhang | Leonardo Bertolucci Coelho | Fritz Friedersdorf | Rebecca Marshall | Yaiza González‐García | Mats Meeusen | Annick Hubin | Herman Terryn | Mesfin Haile Mamme
Source: Corrosion Science (article, 2025-07-01)
Field: Materials Science — Surfaces, Coatings and Films

Corrosion and environmental sensor response delays during monitored multi-droplet wetting: Unraveling time lags in atmospheric corrosion This study investigates time lags between environmental changes, electrolyte formation, and atmospheric corrosion sensor responses under controlled multi-droplet wetting. A commercial corrosion and environmental sensor was combined with in-situ microscopy, and an Artificial Intelligence (AI)-based segmentation approach was applied to track droplet growth. A cross-correlation analysis identified and quantified time lags between Surface Relative Humidity (SRH), droplet radius, and sensor responses based on Interdigitated Electrodes (IDE) measuring conductance, galvanic corrosion, and free corrosion. This approach ultimately aids in understanding how environmental fluctuations affect the dynamic behaviour of the electrolyte layer and, in turn, influence atmospheric corrosion sensor responses. • Novel approach on time lags with a corrosion sensor under multi-droplet conditions. • In-situ microscopy with AI-based segmentation tracked droplet evolution. • Cross-correlation analysis quantified time lags between variables. • Droplet radius lagged behind stable Surface Relative Humidity (SRH). • Time lags of various sensor responses depends on low- and high-ionic conditions. Corrosion ; Wetting ; Materials science ; Response time ; Metallurgy ; Environmental science ; Composite material ; Computer science Surface Modification and Superhydrophobicity ; Conservation Techniques and Studies
Authors: Abid Ullah | Shahbaz Ahmad | Tahir Ali | Ayesha Samreen | Saim Saher | Muhammad Zulqarnain Arif | Arunachala M. Kannan
Source: Fuel (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Advanced fabrication strategies for Durable, High-Efficiency, and scalable solid oxide fuel cells Fabrication ; Commercialization ; Scalability ; Durability ; Solid oxide fuel cell ; Tape casting ; Oxide Advancements in Solid Oxide Fuel Cells ; Electrophoretic Deposition in Materials Science ; Machine Learning in Materials Science
Authors: Jose Bolaños‐Cardet | Belén Pepió‐Tárrega | Javier Saiz‐Poseu | Alba López‐Moral | Farman Ullah | Vı́ctor J. Yuste | Daniel Ruiz‐Molina | Salvio Suárez–García
Source: Angewandte Chemie International Edition (article, 2025-11-24)
Field: Chemistry — Organic Chemistry

The Redox Properties of Polyphenols and Their Role in ROS Generation for Biomedical Applications Polyphenols, particularly catechols, represent a significant class of compounds characterized by their versatile physicochemical and biological properties, sourced from both natural origins and industrial by-products. This review highlights their critical redox properties, which enable both antioxidant activity and controlled reactive oxygen species (ROS) generation. These dual capacities underpin their diverse biomedical applications, including the development of materials like nanoparticles, hydrogels, bioadhesives, coatings, and membranes. The review explores their utility in areas such as antimicrobial strategies, advanced cancer therapy, and tissue regeneration, demonstrating how their ROS modulation drives therapeutic effects. Despite promising preclinical studies, significant challenges persist in clinical translation, encompassing pharmacokinetics, biosafety, regulatory pathways, and manufacturing consistency. Future perspectives emphasize the crucial need for deeper understanding and precise control of ROS dynamics, advanced delivery systems, rational material design, and the integration of artificial intelligence (AI) to accelerate research and clinical validation. This comprehensive review synthesizes the current state, challenges, and future directions for polyphenol-based biomedical materials. Reactive oxygen species ; Dual (grammatical number) ; Rational design ; Antioxidant ; Redox ; Polyphenol Free Radicals and Antioxidants ; Phytochemicals and Antioxidant Activities ; Nanocomposite Films for Food Packaging
Authors: Xuefeng Bai | Haotian Wang | Lin‐Hua Xie | Xin Zhang | Na Xing | Jianyu Zhang | Dayu Chen | Zhenwei Xie | Lifeng Ding | Jian‐Rong Li
Source: Separation and Purification Technology (article, 2025-06-09)
Field: Materials Science — Materials Chemistry

An integrated AI system for multi-objective screening of MOF materials Process engineering ; Systems engineering ; Computer science ; Engineering ; Waste management Machine Learning in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography
Authors: Yeong-Seo Kim | Goan-Woo Hyun | Suk-Hee Park
Source: Journal of Manufacturing Processes (article, 2025-02-08)
Field: Materials Science — Biomaterials

In-situ autocalibrated electrospinning process via U-Net based real-time monitoring Materials science ; Electrospinning ; In situ ; Process (computing) ; Process engineering ; Nanotechnology ; Composite material ; Polymer ; Computer science ; Engineering ; Operating system ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Badal Dewangan | Mahak Mittal | Manjunath P. Eelager
Source: Sustainable Chemistry and Pharmacy (article, 2025-07-01)
Field: Materials Science — Biomaterials

Tailored biopolymer and its nanocomposites along with EPR frameworks under circular economy: A dual strategy for sustainable packaging solutions Biopolymer ; Nanocomposite ; Dual (grammatical number) ; Circular economy ; Electron paramagnetic resonance ; Materials science ; Business ; Composite material ; Polymer ; Physics ; Biology biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Recycling and Waste Management Techniques
Authors: Tim Gould | Stefan Vuckovic
Source: Journal of Chemical Theory and Computation (article, 2025-06-16)
Field: Materials Science — Materials Chemistry

“Slim” Benchmark Sets for Faster Method Development The construction of large benchmark sets has accelerated advancement of quantum chemistry methods, especially in density functional theory and lower-cost methods. However, these large benchmark sets can be unsuitable for cutting-edge method development, because research codes developed for fundamentally new approaches are often inefficient and may consequently struggle to handle large molecules. Here, we introduce Slim benchmark sets that are designed to 'summarize' the statistics of larger (in number and size of molecules) counterparts, but have the advantage that molecules are restricted in size (to 5, 16, and 20 atoms) and may therefore be treated by inefficient implementations. Remarkably, our 16 and 20 atom Slim sets effectively summarize reactions involving much larger numbers of atoms. They thereby allow data-driven methodologies to be exploited in the early stages of cutting-edge method development. Benchmark (surveying) ; Computer science ; Enhanced Data Rates for GSM Evolution ; Development (topology) ; Implementation ; Atom (system on chip) ; Theoretical computer science ; Algorithm ; Parallel computing ; Artificial intelligence ; Mathematics ; Software engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Mass Spectrometry Techniques and Applications
Authors: Павло Кузнєцов | Olha Biedunkova
Source: Data-Centric Engineering (article, 2025-01-01)
Field: Materials Science — Biomaterials

The role of carbonate equilibrium in scale formation of calcium carbonate in a power plant open recirculating system Abstract The principal function of an open recirculating system (ORS) is to remove heat from power plant equipment. In particular, the presence of scale on the internal surfaces of ORS heat exchange equipment can reduce heat transfer efficiency, which leads to increased energy consumption and operating costs. The purpose of this article is to investigate the process of calcium carbonate (CaCO 3 ) precipitation formation in terms of the components of the carbonate system and parameters affecting the shift of carbonate equilibrium in an ORS. An appraisal model was used to represent the processes occurring during the operation of an ORS. In this study, it is demonstrated that water heating in ORS condensers leads to the excretion of carbon dioxide (CO 2 ) from the water, while cooling in the cooling towers results in CO 2 uptake by the water. These processes significantly influence the state of carbonate equilibrium within the ORS. The study used the results of chemical control of the make-up and cooling water at the ORS Rivne Nuclear Power Plant (RNPP) for 2022. Furthermore, the dependencies of changes in the components of the carbonate system on the pH levels of the make-up (pH 7.51–9.52) and cooling (pH 8.21–9.53) water were revealed, and changes in the cycles of concentration (CоC), total hardness (TH), total dissolved solids (TSD), and total alkalinity (TA) were estimated. Taking into account the obtained correlation dependencies, in general, it was found that the lower the CoC levels, the lower the TA reduction value, and it is possible to increase or decrease the cooling water pH levels, which is determined by the initial state of carbonate equilibrium of make-up water. These findings enable the prediction and control of CaCO 3 scale formation through continuous monitoring of water chemistry, making the process more efficient, reliable, and sustainable. The results emphasize the importance of data-driven modeling for optimizing water treatment and reducing operational costs in power plants by reducing CaCO 3 scale formation. Calcium carbonate ; Carbonate ; Scale (ratio) ; Chemistry ; Geology ; Materials science ; Metallurgy ; Physics ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Magnetic and Electromagnetic Effects
Authors: Mingyan Zhao | Tao Liu | Bo Song | Ji Fan | Xiongwei Ni | Rolf Findeisen
Source: Computers & Chemical Engineering (article, 2025-04-04)
Field: Materials Science — Materials Chemistry

Design-of-experiments based modeling &amp; optimization of LGA cooling crystallization via continuous oscillatory baffled crystallizer Crystallization ; Materials science ; Process engineering ; Thermodynamics ; Mechanical engineering ; Mechanics ; Chemical engineering ; Engineering ; Physics Crystallization and Solubility Studies ; Freezing and Crystallization Processes ; Process Optimization and Integration
Authors: Yuxin Zhang | Zhongyang Duan | Chongyi Yue | Rui Wen | Yufeng Bai | Di Yin | Tai Peng
Source: Diamond and Related Materials (article, 2025-05-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Construction biomass carbon@BaFe12O19 composites for excellent microwave absorption performance in mid-to-low frequency Microwave ; Composite material ; Biomass (ecology) ; Materials science ; Carbon fibers ; Absorption (acoustics) ; Composite number ; Telecommunications ; Engineering ; Agronomy Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Sun Rui | Yaqi Wu | Ning Han | L. Chen | Zhangxin Chen | Heng Zhao
Source: Carbon Energy (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

Mesoporous Silica‐Based Photocatalytic Materials for Solar Energy Storage and Utilization ABSTRACT The efficient storage and application of sustainable solar energy has drawn significant attention from both academic and industrial points of view. However, most developed catalytic materials still suffer from insufficient mass diffusion and unsatisfactory durability due to the lack of interconnected and regulatable porosity. Developing catalytic architectures with engineered active sites and prominent stability through rational synthesis strategies has become one of the core projects in solar‐driven applications. The unique properties of mesoporous silicas render them among the most valuable functional materials for industrial applications, such as high specific surface area, regulatable porosity, adjustable surface properties, tunable particle sizes, and great thermal and mechanical stability. Mesoporous silicas serve as structural templates or catalytic supports to enhance light harvesting via the scattering effect and provide large surface areas for active site generation. These advantages have been widely utilized in solar applications, including hydrogen production, CO 2 conversion, photovoltaics, biomass utilization, and pollutant degradation. To achieve the specific functionalities and desired activity, various types of mesoporous silicas from different synthesis methods have been customized and synthesized. Moreover, morphology regulation and component modification strategies have also been performed to endow mesoporous silica‐based materials with unprecedented efficiency for solar energy storage and utilization. Nevertheless, reviews about synthesis, morphology regulation, and component modification strategies for mesoporous silica‐based catalyst design in solar‐driven applications are still limited. Herein, the latest progress concerning mesoporous silica‐based catalysis in solar‐driven applications is comprehensively reviewed. Synthesis principles, formation mechanisms, and rational functionalities of mesoporous silica are systematically summarized. Some typical catalysts with impressive activities in different solar‐driven applications are highlighted. Furthermore, challenges and future potential opportunities in this study field are also discussed and proposed. This present review guides the design of mesoporous silica catalysts for efficient solar energy management for solar energy storage and conversion applications. Photocatalysis ; Mesoporous material ; Materials science ; Energy storage ; Mesoporous silica ; Solar energy ; Chemical engineering ; Environmental science ; Chemistry ; Physics ; Engineering ; Catalysis ; Electrical engineering ; Organic chemistry Mesoporous Materials and Catalysis ; Advanced Photocatalysis Techniques ; Layered Double Hydroxides Synthesis and Applications