jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: James Nohl | Nicholas T. H. Farr | Maria Rosaria Acocella | Alexander J. Knight | Gareth M. Hughes | Jingqiong Zhang | Stuart Robertson | Stuart Micklethwaite | Sean Murphy | Tereza Motlová | C.G.H. Walker | A. I. Tartakovskii | Filip Mika | Zuzana Pokorná | S. P. Tear | Andrew Pratt | Nancy L. Ford | Nicole Hondow | Mark A. Jepson | Lyudmila Mihaylova | Nik Reeves‐McLaren | Serena A. Cussen | Cornelia Rodenburg
Source: Advanced Science (article, 2025-06-17)
Field: Materials Science — Surfaces, Coatings and Films

Secondary Electron Hyperspectral Imaging of Carbons: New Insights and Good Practice Guide Energy storage technologies such as lithium-ion batteries (LIBs) incorporate carbon components key to their function. Graphite and carbon binder components in LIB electrodes are engineered to deliver critical electrical and mechanical properties, as are the surface chemistry and morphology of carbon blacks (CBs) in LIBs and catalysts. The challenge of relating surface chemistry to morphology is complicated by the numerous forms of carbon bonding and potential for surface functional groups. Furthermore, materials processing can influence bonding and structure of carbon at multiple length scales, as seen in mechanochemical functionalization of CBs. To understand the nature of carbon surfaces, secondary electron hyperspectral imaging (SEHI) is introduced as a spatially resolved analysis bridging the nano to microscale. The ability to provide novel insights is demonstrated three example applications: observation of nanoscale "satellite" particles of amorphous hydrogenated carbon on graphitic CB particles, differentiation between graphitic and amorphous hydrogenated nano-thickness carbon coatings on particles of lithium iron phosphate, and differentiation between graphitic carbon active material and carbon binder domain in a LIB anode material. SEHI analysis using peak fitting models for graphitic and disordered carbons is developed based on reference materials and standard spectroscopic methods: Raman spectroscopy and X-ray photoelectron spectroscopy. Hyperspectral imaging ; Nanotechnology ; Environmental science ; Materials science ; Remote sensing ; Geology Electron and X-Ray Spectroscopy Techniques ; Diamond and Carbon-based Materials Research ; Graphene research and applications
Authors: Christos Kassinis | Lazaros Aresti | Marios Koronides | Paul Christodoulides | Constantine Michailides | Toula Onoufriou
Source: Journal of Materials Science Materials in Engineering (article, 2025-10-27)
Field: Materials Science — Materials Chemistry

A review on the environment’s influence on coastal marine steel corrosion and in-situ monitoring Abstract Marine corrosion is a critical subject that holds substantial importance from multiple perspectives, including engineering design, structural safety, and economic sustainability. The harsh marine environment presents unique challenges, as the interaction between steel structures and corrosive elements can lead to significant degradation over time, impacting the performance, reliability, and longevity of critical infrastructure. Understanding the mechanisms and effects of marine corrosion is essential for optimizing design strategies, ensuring safety, and reducing unnecessary costs associated with over-engineering or premature failures. This study seeks to contribute to this understanding by comprehensively reviewing and synthesizing the current body of knowledge available in the literature. It examines the key factors influencing corrosion in marine environments, such as salinity, temperature, and biofouling, and explores their specific effects on steel structures commonly used in marine applications. Additionally, the study highlights the importance of field monitoring techniques, providing an overview of methodologies used to observe and measure corrosion rates in real-world conditions. These techniques are crucial for capturing the dynamic and complex nature of marine corrosion processes and for developing realistic models to predict long-term impacts. Corrosion ; Lead (geology) ; Current (fluid) ; Key (lock) ; Longevity ; Structural integrity Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Offshore Engineering and Technologies
Authors: Huogui Gao | Ruonan Guo | Changsheng Guo | Ningqing Lv | Jian Xu
Source: Catalysts (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Applications and Perspectives of Life Cycle Assessment in the Green Design of Single-Atom Catalysts Single-atom catalysts (SACs) have attracted extensive attention owing to their outstanding catalytic performance and nearly complete atom utilization efficiency. However, the environmental sustainability of SACs across their full life cycle has not yet been systematically investigated. This review emphasizes the necessity of integrating life cycle assessment (LCA) into SACs to support their sustainable development. By analyzing the structural characteristics, synthesis strategies, and representative application fields, this study examines how LCA principles can be employed to reveal the hidden environmental burdens associated with raw material extraction, synthesis processes, usage stages, and end-of-life management. Based on existing LCA case studies of catalytic materials, this review identifies the key challenges in the SACs field and proposes a preliminary framework for sustainable SAC design with LCA as a guiding approach. Finally, the review summarizes the current challenges and future perspectives, emphasizing that developing more specific evaluation standards, improving database construction, and adopting dynamic assessment methods are essential to shift LCA from a passive evaluation tool to an active design strategy that drives the green development of next-generation SACs. Life-cycle assessment ; Sustainability ; Sustainable design ; Sustainable development ; Field (mathematics) ; Environmental impact assessment Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Bakary Tamboura | Pavel Yudaev | Irina Butorova | Bogdan Klyukin | В. П. Чуев | Evgeniy M. Chistyakov
Source: Polymers (article, 2025-12-24)
Field: Materials Science — Polymers and Plastics

Hexaallylaminocyclotriphosphazene-Modified Dental Compositions for 3D Printing of Dental Crowns The development of dental restorative materials with improved physical and mechanical properties is an important area of research. In this study, hexaallylaminocyclotriphosphazene (HAP) was used to modify dental composites. HAP is a compound with multiple carbon-carbon bonds that can react with methacrylic resins to form a copolymer. HAP was synthesized by reacting allylamine with hexachlorocyclotriphosphazene and characterized it using <sup>1</sup>H and <sup>31</sup>P NMR spectroscopy and MALDI-TOF mass spectrometry. Molecular dynamics simulations using the MM2 force field showed that HAP has a nanosize (the diameter of a sphere eclosing the molecule is 1.3 nm), making it a suitable nanomodifier for dental composites. Using 3D printing, samples of dental methacrylic composites containing up to 10 wt. % HAP were prepared and their physicomechanical properties and antibacterial activity against gram-positive bacteria <i>S. mutans</i> were studied. As a result, it was established that the maximum flexural strength (115.1 ± 10.2 MPa) is achieved with a modifier content of 5 wt.% in the composite. The maximum value of inhibition of <i>S. mutans</i> growth in a liquid nutrient medium is achieved with a HAP content of 10 wt.% in the sample. Furthermore, with a HAP content of more than 5 wt.% in the composite, inhibition of biofilm on the material surface is observed. The resulting composite is proposed for use as dental crowns in restorative dentistry. Flexural strength ; Methacrylic acid ; Dental composite ; Composite number ; Dental plaque ; 3D printing ; Antibacterial activity Flame retardant materials and properties ; Synthesis of Tetrazole Derivatives ; Bone Tissue Engineering Materials
Authors: Chuan Li Lee | Balkis Fatomer A. Bakar | Kit Ling Chin | Luqman Chuah Abdullah
Source: Royal Society Open Science (review, 2025-10-01)
Field: Materials Science — Polymers and Plastics

A review on the formulation and performance of epoxidized vegetable oil-based vitrimer: stoichiometric calculations, curing agent functionalities and catalyst efficiency Vitrimers have emerged as an innovative class of polymeric materials that combine the robustness of thermosets with the reprocessability of thermoplastics through dynamic covalent bond exchange. While extensive research has focussed on their mechanical performance and processing conditions, the fundamental role of stoichiometric balance in vitrimer formulations remains underexplored. This review explores the influence of stoichiometry on vitrimer network formation, with a particular emphasis on bio-based epoxy vitrimer systems incorporating epoxidized vegetable oil (EVO). The impact of different epoxy-to-EVO and curing agent-to-EVO ratios on crosslinking density, thermal stability and self-healing characteristics are discussed in detail. The discussion includes the selection of curing agents, namely those with carboxyl (-COOH) and amine (-NH) functional groups, regarding their influence on vitrimer reactivity and recyclability. Notably, findings indicate that EVO-based vitrimer require lower catalyst loading compared to conventional epoxy-based vitrimer, contributing to more sustainable and cost-effective formulations. Understanding the stoichiometric interplay in vitrimer formulations is crucial for optimizing material performance, minimizing catalyst requirements and enhancing long-term durability. Resolving these stoichiometric problems is crucial for the growth of vitrimer applications in biodegradable composites and other high-performance industries. Curing (chemistry) ; Thermosetting polymer ; Epoxy ; Catalysis ; Stoichiometry ; Thermal stability ; Polymer Polymer composites and self-healing ; Lignin and Wood Chemistry ; Oxidative Organic Chemistry Reactions
Authors: Jun Liu | Jing Zhao | Yulu Liu | Yongfan Zhu | Wanglin Zhou | Zhenbin Gu | Guangru Zhang | Zhengkun Liu
Source: Membranes (review, 2025-06-27)
Field: Materials Science — Materials Chemistry

Research Progress of Computational Fluid Dynamics in Mixed Ionic–Electronic Conducting Oxygen-Permeable Membranes Mixed ionic-electronic conducting (MIEC) oxygen-permeable membranes have emerged as a frontier in oxygen separation technology due to their high efficiency, low energy consumption, and broad application potential. In recent years, computational fluid dynamics (CFD) has become a pivotal tool in advancing MIEC membrane technology, offering precise insights into the intricate mechanisms of oxygen permeation, heat transfer, and mass transfer through numerical simulations of coupled multiphysics phenomena. In this review, we comprehensively explore the application of CFD in MIEC membrane research, heat and mass transfer analysis, reactor design optimization, and the enhancement of membrane module performance. Additionally, we delve into how CFD, through multiscale modeling and parameter optimization, improves separation efficiency and facilitates practical engineering applications. We also highlight the challenges in current CFD research, such as high computational costs, parameter uncertainties, and model complexities, while discussing the potential of emerging technologies, such as machine learning, to enhance CFD modeling capabilities. This study underscores CFD's critical role in bridging the fundamental research and industrial applications of MIEC membranes, providing theoretical guidance and practical insights for innovation in clean energy and sustainable technologies. Computational fluid dynamics ; Multiphysics ; Mass transfer ; Membrane ; Heat transfer ; Transport phenomena ; Mechanical engineering ; Fluid dynamics ; Computer science ; Biochemical engineering ; Materials science ; Process engineering ; Engineering ; Mechanics ; Chemistry ; Aerospace engineering ; Finite element method ; Physics Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electronic and Structural Properties of Oxides
Authors: Adel Bandar Alruqi
Source: Inorganics (article, 2025-01-07)
Field: Materials Science — Materials Chemistry

First Principles Study of Electronic and Optical Properties of Cadmium-Tin-Oxide Cadmium-tin-oxide (CTO), also referred to as cadmium stannate (Cd2SnO4), is known for its interesting electrical, electronic, and optical properties, making it useful in various applications such as in transparent conducting oxides for optoelectronic devices and also in photovoltaic applications. While its properties have been investigated experimentally, there is not much record in the literature on the computational study of the electronic and optical properties of CTO. This study employed density functional theory to explore the two properties of CTO. The hybrid functionals were used to widen the band gap from 0.381 eV (for PBE) to 3.13 eV, which replicates the experimental values very well. The other properties obtained were a refractive index of 2.53, absorption coefficient of 1.43 × 104 cm−1, and dielectric constant of 6.401 eV. The optical energy loss of 0.00691 that was investigated for the first time in this work adds to the literature on the properties of CTO. However, the electrical properties of CTO, which also play a key role in the working of optoelectronic devices, need to be investigated. Stannate ; Materials science ; Band gap ; Dielectric ; Optoelectronics ; Cadmium oxide ; Tin ; Refractive index ; Density functional theory ; Electronic structure ; Attenuation coefficient ; Cadmium ; Optics ; Chemistry ; Computational chemistry ; Physics ; Metallurgy ; Zinc Electronic and Structural Properties of Oxides ; ZnO doping and properties ; Chalcogenide Semiconductor Thin Films
Authors: Sotaro Mori | Teppei Niide | Yoshihiro Toya | Hiroshi Shimizu
Source: Protein Science (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

A method for predicting enzyme substrate specificity residues using homologous sequence information Identifying amino acid residues that are critical for the catalytic function of enzymes is essential for elucidating reaction mechanisms, facilitating drug discovery, and advancing protein engineering. However, experimentally and computationally distinguishing residues that maintain structural integrity from those directly involved in enzymatic function remains a major challenge. In this study, we developed a methodology to identify amino acid residues that influence substrate specificity in enzymes with homologous structures. We framed the sequence comparison as a classification problem, treating each residue as a feature, thereby enabling the rapid and objective identification of key residues responsible for functional differences. To validate the proposed method, we applied it to three enzyme pairs-trypsin/chymotrypsin, adenylyl cyclase/guanylyl cyclase, and lactate dehydrogenase (LDH)/malate dehydrogenase (MDH). The results confirmed the accurate prediction of previously identified specificity-determining residues. Furthermore, we conducted experiments on the LDH/MDH pair and successfully introduced mutations into key residues to alter substrate specificity, enabling LDH to utilize oxaloacetate while maintaining its expression levels. These findings demonstrate the potential of this method for efficiently identifying residues that govern substrate specificity. We have further developed this approach into a practical tool, the EZSCAN: Enzyme Substrate-specificity and Conservation Analysis Navigator (https://ezscan.pe-tools.com/), which enables rapid identification of amino acid residues critical for enzyme function. Enzyme ; Amino acid residue ; Peptide sequence ; Residue (chemistry) ; Amino acid ; Substrate (aquarium) ; Active site ; Dehydrogenase ; Protein engineering Enzyme Structure and Function ; Protein Structure and Dynamics ; Microbial Metabolic Engineering and Bioproduction
Authors: Ruoyan Li | Bangzhi Ge | Chongjian Zhou
Source: Nano Research (article, 2025-02-18)
Field: Materials Science — Materials Chemistry

Advanced porous thermoelectric materials: Design, construction, and application Thermoelectric (TE) technology, capable of converting heat directly into electricity, holds great promise for applications requiring efficient energy output, such as wearable devices and aerospace vehicles. However, the widespread use of traditional TE materials is limited by challenges such as high density, brittleness, and coupling of thermoelectric parameters. Porous TE materials offer a potential solution by enabling lightweight, enhancing mechanical flexibility, and reducing thermal conductivity by rational design and precise control of the pore structure. This review examined recent advances in the construction of optimized pore structures, including the size, distribution, and geometry. We summarized the state-of-the-art synthesis and classification for porous TE materials, highlighting methods for tuning pore configurations to enhance TE efficiency. Additionally, we also collected the cutting-edge device ensemble strategies and demonstrated their application such as aerospace, temperature management, and medical devices. Finally, we took an outlook on the rational and intelligent design of pore structures and their integration into systems for energy output. This review provides new understanding of mechanisms and designs for porous TEs, and also offers valuable guidance for the development of next-generation materials and their application in innovative self-powered systems. Materials science ; Porosity ; Thermoelectric effect ; Nanotechnology ; Thermoelectric materials ; Porous medium ; Engineering physics ; Composite material ; Engineering ; Physics ; Thermal conductivity ; Thermodynamics Advanced Thermoelectric Materials and Devices
Authors: Alexander S. Berestennikov | Haiyang Hu | Andreas Tittl
Source: Journal of Materials Chemistry C (review, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular spectroscopies with semiconductor metasurfaces: towards dual optical/chemical SERS Surface-enhanced Raman spectroscopy (SERS) has emerged as a powerful technique for the ultra-sensitive detection of molecules and has been widely applied in many fields, ranging from biomedical diagnostics and environmental monitoring to trace-level detection of chemical and biological analytes. While traditional metallic SERS substrates rely predominantly on electromagnetic field enhancement, emerging semiconductor SERS materials have attracted growing interest because they offer the additional advantage of simultaneous chemical and electromagnetic enhancements. Here, we review some of the recent advancements in the design and optimization of semiconductor SERS substrates, with a focus on their dual enhancement mechanisms. We also discuss the transition from nanoparticle-based platforms to more advanced nanoresonator-based SERS metasurfaces, highlighting their superior sensing performance. Semiconductor ; Materials science ; Dual (grammatical number) ; Nanotechnology ; Optoelectronics ; Charge (physics) ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Plasmonic and Surface Plasmon Research
Authors: Giordano Pierozan Bernardes | Otávio Bianchi
Source: Polymer Engineering and Science (article, 2025-07-29)
Field: Materials Science — Polymers and Plastics

Assessing the Miscibility of Synthetic and Natural Polyols Through Hansen Solubility Parameters for Polyurethane Formulations ABSTRACT This study presents a comprehensive analysis of the solubility parameters and miscibility behavior of both synthetic and biobased polyols for potential applications in polyurethane (PU) formulations. Hansen Solubility Parameters (HSPs) were calculated using the Hoy and HVK group contribution methods for a wide range of polyols, including petrochemical polyethers, polyesters, and polycarbonates (e.g., PEG, PCL, PPC) and chemically modified renewable sources, such as Castor Oil, Epoxidized Soybean Oil (ESO), and modified Palm Oil. Principal Component Analysis (PCA) was employed to investigate the relationships among HSP components ( δ d , δ p , δ h ), density ( ρ ), and molecular weight ( M w ), revealing that PC1 and PC2 captured 50.32% and 33.46% of the total variance, respectively. The analysis differentiated synthetic polyols, which exhibited predictable trends with increasing molecular weight, from natural polyols, whose distribution appeared scattered due to their structural heterogeneity. Notably, PEG ( M w = 500 g/mol) showed chemical affinity to ESO and modified Cottonseed Oil (Hoy), while PPG and PCL ( M w = 4000 g/mol) aligned with less polar oils, such as Castor and modified Palm Oil (HVK). The study highlights the methodological differences between the Hoy and HVK approaches, with the former overestimating polarity and hydrogen bonding in natural polyols. The combination of PCA and solubility mapping enables a more accurate prediction of polyol compatibility, guiding the rational design of bio‐based and hybrid PU systems with optimized miscibility and processability. Miscibility ; Polyurethane ; Hildebrand solubility parameter ; Solubility ; Materials science ; Polymer science ; Chemical engineering ; Organic chemistry ; Composite material ; Chemistry ; Polymer ; Engineering Polymer composites and self-healing ; Lignin and Wood Chemistry ; Polymer crystallization and properties
Authors: Jinping Wang | Xiaoming Zhu | Yanmin Zhang | Zhen Pang | Chunzhen Zhao | Fenglian Zhang
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Structural design of porous organic polymers to mitigate π-stacking-induced quenching in porphyrin/phthalocyanine photosensitizers for enhanced antibacterial activity Porphyrins and phthalocyanines are cornerstone molecular architectures for photodynamic therapy (PDT), organic photovoltaics, and artificial photosynthesis, prized for their exceptional photophysical properties. However, their extended planar π-conjugated systems inevitably induce aggregation-caused quenching (ACQ) through strong π-π stacking interactions, severely diminishing critical performance metrics like photothermal conversion efficiency and reactive oxygen species (ROS) generation. Porous organic polymers (POPs) have emerged as a transformative platform to overcome this limitation, offering unique capabilities for spatially isolating these photoactive units while maintaining structural integrity and enabling precise porosity control. This comprehensive review systematically analyzes structure-property relationships in porphyrin/phthalocyanine-based POPs. It presents detailed case studies showcasing effective π-stacking suppression strategies and offers forward-looking perspectives for designing next-generation materials optimized for photophysical performance. Key design strategies include host-guest architectures (<i>e.g.</i>, β-cyclodextrin-threaded Por-CD-COF), modulating interlayer spacing to enhance photodynamic efficiency, stereochemical engineering (<i>e.g.</i>, isomeric iso-CMPs), leveraging steric hindrance to prevent π-stacking while amplifying enzyme-mimetic activities, and dynamic covalent linkages (<i>e.g.</i>, imine/boronate bonds), enabling stimuli-responsive chromophore repositioning, multi-component hybrids (<i>e.g.</i>, MOF@COF heterostructures), integrating catalytic cores with photoactive shells for synergistic performance enhancement. By summarizing key advances and providing forward-looking perspectives, this review aims to inspire the rational design of next-generation POP-based materials with optimized photophysical properties, paving the way for their broader application in antimicrobial therapy, energy conversion, and beyond. Rational design ; Stacking ; Chromophore ; Steric effects ; Polymer ; Quenching (fluorescence) ; Design elements and principles ; Covalent bond Covalent Organic Framework Applications ; Porphyrin and Phthalocyanine Chemistry ; Nanoplatforms for cancer theranostics