jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yang Li
Source: Science and Technology of Engineering Chemistry and Environmental Protection (article, 2024-11-12)
Field: Materials Science — Materials Chemistry

Flexible Thermoelectric Devices from Organic Materials: Recent Advances and Prospects. Organic materials hold considerable promise for thermoelectric applications, particularly in flexible devices, due to their pliable and lightweight nature. Recent progress in this domain has been fueled by enhancements in organic thermoelectric materials and more efficient device designs. This review offers a comprehensive overview of these advancements. It begins by detailing the evolution and performance optimization of high-efficiency organic thermoelectric materials, emphasizing both chemical and physical modifications. The review also delves into innovative design strategies for flexible devices, covering new structural approaches, performance modeling, and thermal management techniques. Moreover, it examines advanced manufacturing processes like 3D printing and thin-film deposition. To highlight global trends and challenges, the review integrates findings from top research institutions. The review projects future breakthroughs in material development, characterization techniques, and device optimization, particularly focusing on advances in materials such as PEDOT:PSS and PANI. It underscores strategies to boost conductivity and the Seebeck coefficient. Remarkably, innovative device designs have substantially enhanced energy conversion efficiency, while numerical simulations have improved output voltage and power density. Furthermore, cutting-edge manufacturing technologies like 3D printing and solution processing have facilitated the scalable production of intricate structures. In summary, these collective advancements drive high-performance, cost-effective, and sustainable thermoelectric technologies for diverse applications, including wearable electronics, energy harvesting, and thermal management. Thermoelectric effect ; Thermoelectric materials ; Scalability ; Energy transformation ; Efficient energy use ; Thermal management of electronic devices and systems ; Electricity generation ; Wearable technology ; Wearable computer Advanced Thermoelectric Materials and Devices ; Nanomaterials and Printing Technologies ; Advanced Sensor and Energy Harvesting Materials
Source: Chemistry International (article, 2024-07-01)
Field: Chemistry — Spectroscopy

Christine Luscombe is the recipient of the 2024 Stepto Lecture Award Abstract The Stepto Lecture award was established in 2016 to honour the memory of Bob Stepto, who passed in 2015, at the age of 78. Professor Stepto served IUPAC for 28 years, including his tenure as Chair of the Commission on Macromolecular Nomenclature (now known as the Subcommittee on Polymer Terminology) from 1991 to 2000, followed by his presidency of the Polymer Division from 2002 to 2005. An essential aspect of this award is that the recipient should not only be an exceptional polymer scientist acknowledged as a global leader in their research area but, in the true spirit of Bob, should also have made a lasting contribution to the polymer science community beyond their research, whether through IUPAC or other avenues. The recipient is chosen by the Polymer Division based on nominations received during the year of the biennial World Polymer Congress (MACRO Meeting). Honour ; Chemical nomenclature ; Terminology ; Presidency ; Commission ; Library science ; Polymer science ; Political science ; Management ; Law ; Chemistry ; Philosophy ; Computer science ; Organic chemistry Analytical Chemistry and Chromatography ; Chemistry and Stereochemistry Studies ; History and advancements in chemistry
Authors: Akshay Singh | Abhinav Sinha | Manvi Verma | K M Nandeesh | Keerthana Kumar | Ananth Govind Rajan
Source: Research Square (preprint, 2024-09-23)
Field: Materials Science — Materials Chemistry

Critical Role of Precursor Flux in Modulating Nucleation Density in 2D Material Synthesis Revealed by Digital Twin Nucleation ; Flux (metallurgy) ; Materials science ; Chemical physics ; Crystallography ; Chemistry ; Physics ; Thermodynamics Machine Learning in Materials Science ; Additive Manufacturing and 3D Printing Technologies ; Additive Manufacturing Materials and Processes
Authors: Li Yang
Source: Science and Technology of Engineering Chemistry and Environmental Protection (article, 2024-12-31)
Field: Materials Science — Materials Chemistry

Flexible Thermoelectric Devices from Organic Materials: Recent Advances and Prospects Organic materials hold considerable promise for thermoelectric applications, particularly in flexible devices, due to their pliable and lightweight nature. Recent progress in this domain has been fueled by enhancements in organic thermoelectric materials and more efficient device designs. This review offers a comprehensive overview of these advancements. It begins by detailing the evolution and performance optimization of high-efficiency organic thermoelectric materials, emphasizing both chemical and physical modifications. The review also delves into innovative design strategies for flexible devices, covering new structural approaches, performance modeling, and thermal management techniques. Moreover, it examines advanced manufacturing processes like 3D printing and thin-film deposition. To highlight global trends and challenges, the review integrates findings from top research institutions. The review projects future breakthroughs in material development, characterization techniques, and device optimization, particularly focusing on advances in materials such as PEDOT:PSS and PANI. It underscores strategies to boost conductivity and the Seebeck coefficient. Remarkably, innovative device designs have substantially enhanced energy conversion efficiency, while numerical simulations have improved output voltage and power density. Furthermore, cutting-edge manufacturing technologies like 3D printing and solution processing have facilitated the scalable production of intricate structures. In summary, these collective advancements drive high-performance, cost-effective, and sustainable thermoelectric technologies for diverse applications, including wearable electronics, energy harvesting, and thermal management. Thermoelectric effect ; Scalability ; Thermoelectric materials ; Electronics ; Nanotechnology ; Efficient energy use ; 3D printing ; Materials science ; Computer science ; Systems engineering ; Process engineering ; Engineering physics ; Mechanical engineering ; Thermal conductivity ; Engineering ; Electrical engineering Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Alain R. Puente Santiago
Source: Bionatura journal : (article, 2024-09-10)
Field: Materials Science — Materials Chemistry

Zero-Dimensional Carbon Nanomaterials: Building Blocks for Efficient Energy Conversion Low-dimensional carbon-based materials, including 0D fullerene, 1D carbon nanotube, and 2D graphene, have been widely used as electroactive building blocks for sustainable energy conversion heterostructure nanosystems. These materials have unique physical and chemical properties at the nanoscale, such as high conductivity, high specific surface area, and tunable electronics, making them the focus of new renewable energy technologies. In this context, 0D carbon-based nanomaterials, like fullerenes and fullertubes, have garnered substantial attention as rising star energy materials. This editorial spotlight article outlines the current advancements in the utilization of 0D-fullerene and fullertube-based nanoelectrocatalysts for energy conversion. Keywords: 0D-nanocarbons, low-dimensional heterostructures, energy conversion Nanomaterials ; Zero (linguistics) ; Zero-point energy ; Carbon fibers ; Materials science ; Nanotechnology ; Physics ; Composite material ; Composite number Carbon Nanotubes in Composites ; Supercapacitor Materials and Fabrication ; Graphene research and applications
Source: International Journal of Corrosion and Scale Inhibition (review, 2024-06-27)
Field: Materials Science — Materials Chemistry

Metal welding green corrosion inhibitor: A review Welding has been a fundamental tool in the evolution of metallurgy, to combine metal components to construct structures, cars, machinery, and other products in industries.Welded metal can corrode for a variety of reasons, therefore preventing corrosion and determining the fundamental reasons are critical to resolving the issue.Corrosion of welded metal must be prevented by various methods, including the application of natural corrosion inhibitors.Corrosion inhibitors are compounds that are used during the welding process to reduce the effects of corrosion on metal surfaces.Plants extract-based corrosion inhibitors can help prolong the service life of welded metal structures and components in metal welding procedures.The plant extracts indicated below have demonstrated potential as metal welding corrosion inhibitors.Neem (Azadirachta indica) extract, aloe vera extract, and rambutan fruit peel extract have all shown promise as corrosion inhibitors in metal welding.Oleochemicals can be used as corrosion inhibitors in metal welding as bio-based coatings.iso-Undecenoic and iso-undecanoic acid based polyol esters can be utilized as corrosion inhibitors during metal welding.Oleochemical-based corrosion inhibitors are frequently preferred over traditional petroleumbased inhibitors due to their lower environmental impact.Oleochemical corrosion inhibitors are generally compatible with a wide range of metals.The review highlights the importance of corrosion prevention in metal welding and discusses the potential of plant extracts and oleochemicals as effective corrosion inhibitors. Corrosion ; Corrosion inhibitor ; Metal ; Metallurgy ; Materials science ; Welding Corrosion Behavior and Inhibition
Authors: Jacek Siódmiak
Source: Entropy (article, 2024-02-28)
Field: Chemistry — Organic Chemistry

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in simulating such systems using molecular dynamics methods. In computer simulations of such systems, it is often common practice to use fractional bonds as an averaged value across equivalent structures, known as a resonance hybrid. This paper presents the results of the analysis of five forms of C<sub>60</sub> fullerene polymorphs: one with all bonds being resonance, three with all bonds being integer (singles and doubles in different configurations), one with the majority of bonds being integer (singles and doubles), and ten bonds (within two opposite pentagons) valued at one and a half. The analysis involved the Shannon entropy value for bond length distributions and the eigenfrequency of intrinsic vibrations (first vibrational mode), reflecting the stiffness of the entire structure. The maps of the electrostatic potential distribution around the investigated structures are presented and the dipole moment was estimated. Introducing asymmetry in bond redistribution by incorporating mixed bonds (integer and partial), in contrast to variants with equivalent bonds, resulted in a significant change in the examined observables. Delocalized electron ; Resonance (particle physics) ; Asymmetry ; Molecule ; Chemical physics ; Dipole ; Fullerene ; Molecular dynamics ; Computational chemistry ; Molecular physics ; Chemistry ; Atomic physics ; Physics ; Quantum mechanics Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Mechanical and Optical Resonators
Authors: Richa Rashmi | Francesco Paesani
Source: ChemRxiv (preprint, 2024-12-30)
Field: Chemistry — Spectroscopy

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum Ice interfaces are pivotal in mediating key chemical and physical processes, such as heterogeneous chemical reactions in the environment, ice nucleation, and cloud microphysics. At the ice surface, water molecules form a quasi-liquid layer (QLL) with distinct properties from the bulk. Despite numerous experimental and theoretical studies, the molecular-level understanding of the QLL has remained elusive. In this work, we use state-of-the-art quantum dynamics simulations with a realistic data-driven many-body potential to dissect the vibrational sum-frequency generation (vSFG) spectrum of the air/ice interface in terms of contributions arising from individual molecular layers, orientations, and hydrogen-bonding topologies that determine the QLL properties. The agreement between experimental and simulated spectra provides a realistic molecular picture of the evolution of the QLL as a function of temperature without the need for empirical adjustments. The emergence of specific features in the experimental vSFG spectrum suggests that surface restructuring may occur at lower temperatures. This work not only underscores the critical role of many-body interactions and nuclear quantum effects in understanding ice surfaces but also provides a definitive molecular-level picture of the QLL, which plays a central role in multiphase and heterogeneous processes of relevance to a range of fields, including atmospheric chemistry, cryopreservation, and materials science. Quantum ; Spectrum (functional analysis) ; Sum-frequency generation ; Sum frequency generation spectroscopy ; Frequency spectrum ; Interface (matter) ; Physics ; Computational physics ; Statistical physics ; Computer science ; Spectral density ; Optics ; Quantum mechanics ; Telecommunications ; Molecule ; Nonlinear optics ; Laser Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Meteorological Phenomena and Simulations
Authors: Emi Minamitani
Source: Journal of the Society of Materials Science Japan (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Revealing Structure-Property Relationship in Amorphous by Persistent Homology Materials science ; Amorphous solid ; Property (philosophy) ; Homology (biology) ; Persistent homology ; Crystallography ; Genetics ; Epistemology ; Biology ; Computer science ; Algorithm Machine Learning in Materials Science ; Surface Chemistry and Catalysis ; Topological and Geometric Data Analysis
Authors: Fatma Nur Tuzluca Yesilbag | Yaşar Özkan Yeşilbağ | Ahmed Jalal Salih Salih | Ahmad Hüseyin
Source: Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2024-12-27)
Field: Materials Science — Materials Chemistry

The effect of Aluminum (Al) ratio on the synthesis of the laminated Mn2AlB2 MAB Phase MAB phases have recently garnered significant interest due to their excellent properties, such as high thermal and electrical conductivity, oxidation resistance, and exceptional corrosion resistance. Although the Mn2AlB2 phase has been synthesized using multiple methods recently, it requires long experimental durations (up to 7 days), high costs, and extensive experimental efforts to achieve high purity. In our study, the Mn2AlB2 MAB phase was synthesized using Al, B, and Mn as precursor materials. Specifically, we investigated the effect of Al ratios (Al:1.3, Al:3, and Al:10) on the formation of the Mn2AlB2 MAB phase. The precursor powders were mixed homogeneously in stoichiometric ratios using ball milling and cold-pressed in a 1-inch die set to form green pellets, which were then sintered in a high-temperature vacuum furnace at 1200°C. The resulting Mn2AlB2 MAB phase were characterized in terms of crystal structure, impurity, and microstructure using XRD, FESEM, and EDS. Materials science ; Microstructure ; Pellets ; Impurity ; Phase (matter) ; Stoichiometry ; Aluminium ; Metallurgy ; Ball mill ; Crystal structure ; Chemical engineering ; Analytical Chemistry (journal) ; Composite material ; Crystallography ; Chemistry ; Physical chemistry ; Chromatography ; Organic chemistry MXene and MAX Phase Materials ; Advanced ceramic materials synthesis ; Boron and Carbon Nanomaterials Research
Authors: D.S. Mammad Hasan-Zada
Source: Azerbaijan Chemical Journal (article, 2024-08-21)
Field: Materials Science — General Materials Science

RESEARCH OF PROPERTIES OF POLYMER MIXTURES OBTAINED THROUGH VARIOUS METHODS The properties of polymer mixtures obtained by various methods in solid phase, solution and emulsion have been investigated. It has been shown that it is possible to obtain composite materials with different properties based on mixtures of polymers obtained in the solid phase as a result of thermal-mechanical effects. It has been determined that the addition of PVC of 5–10 k.h. leads to an increase in the unsaturation of the elastomers and the amount of chlorine combined in them. The increase in the reactivity of elastomers makes it possible to obtain compositions resistant to various effects based on them. Properties of mixtures obtained from separately diluted solutions with elastomers - SKEP-50 and SKEPT-60 and functional polymers - PVC and CAPP have been investigated. It has been shown that despite the absence of chemical bonding in such mixtures, physical bonding occurs in the resulting mixtures. As a result, it has been confirmed by various methods that there is combined chlorine in the mixtures and that a new structure is formed, different from the structure of the initial components. Emulsions of SKEP-50, SKEP-60 and PVC have been obtained and mixed. The physical-chemical properties of the mixture of emulsions and IR spectrum and stability of the polymer layer obtained from the mixtures have been investigated. It has been shown that, unlike emulsions of initial polymers, the emulsion mixture has high physical-chemical and durability properties and can be used as a protective coating Polymer ; Polymer science ; Materials science ; Composite material Material Properties and Applications ; Polymer Science and Applications ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Yingkun Zhu | Haomin Song | Ruiying Liu | Yunyun Mu | Murali Gedda | Abdullah N. Alodhay | Ying Lei | Qiaoqiang Gan
Source: Research Square (preprint, 2024-12-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On-site quantitative detection of fentanyl in heroin by machine learning- enabled SERS on superabsorbing metasurfaces Fentanyl ; Heroin ; Opioid ; Raman spectroscopy ; Materials science ; Computer science ; Artificial intelligence ; Nanotechnology ; Medicine ; Optics ; Anesthesia ; Physics ; Pharmacology ; Drug Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Luminescence and Fluorescent Materials
Authors: Ning Liu | Siavash Jafarzadeh | Brian Y. Lattimer | Shuna Ni | Jim Lua | Yue Yu
Source: arXiv (Cornell University) (preprint, 2024-07-03)
Field: Materials Science — Materials Chemistry

Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties Large language models (LLMs) bear promise as a fast and accurate material modeling paradigm for evaluation, analysis, and design. Their vast number of trainable parameters necessitates a wealth of data to achieve accuracy and mitigate overfitting. However, experimental measurements are often limited and costly to obtain in sufficient quantities for finetuning. To this end, we present a physics-based training pipeline that tackles the pathology of data scarcity. The core enabler is a physics-based modeling framework that generates a multitude of synthetic data to align the LLM to a physically consistent initial state before finetuning. Our framework features a two-phase training strategy: (1) utilizing the large-in-amount while less accurate synthetic data for supervised pretraining, and (2) finetuning the phase-1 model with limited experimental data. We empirically demonstrate that supervised pretraining is vital to obtaining accurate finetuned LLMs, via the lens of learning polymer flammability metrics where cone calorimeter data is sparse. Polymer physics ; Statistical physics ; Physics ; Polymer ; Theoretical physics Machine Learning in Materials Science
Authors: S. H. Kirby | Zafar Iqbal | Edward P. C. Lai | Tyler J. Avis
Source: International journal of advanced research in chemical sciences (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Rapid Screening of Natural Liquid Sweeteners by Capillary Electrophoresis Capillary electrophoresis ; Chromatography ; Chemistry Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Microfluidic and Capillary Electrophoresis Applications
Authors: Ryo Yoshida | Masayuki Koikawa | Tadashi Tokii
Source: Crystals (article, 2024-12-12)
Field: Chemistry — Inorganic Chemistry

Magneto-Structural Correlation in µ-Hydroxo-µ-Carboxylato Hetero-Bridged Dinuclear Oxidovanadium(IV) Complexes Hetero-bridged dinuclear oxidovanadium(IV) complexes, [(VO)2{HB(pz}3}2(μ-OH)(μ-O2CR)] [R = C2H5, 1; (CH3)3C, 2; (CH3)3CCH2, 3; Ph2CH, 4; Ph3C, 5; PhCH2CH2, and 6; {HB(pz)3}− = hydrotris(pyrazolyl)borate], were synthesized and characterized using X-ray crystallography, infrared spectroscopy, UV-VIS spectroscopy, and elemental analysis. Structure analysis revealed that these complexes adopt a μ-hydroxo-μ-carboxylato hetero-bridged dinuclear structure. Magnetic measurements revealed ferromagnetic interactions (J ~ +20 cm−1) between two V(IV) ions. Chemistry ; Crystallography ; Correlation ; Stereochemistry ; Mathematics ; Geometry Vanadium and Halogenation Chemistry ; Magnetism in coordination complexes ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Vinod Kumar | Sharukh Hussain | S Priyanka | P. G. Kubendran Amos
Source: arXiv (Cornell University) (preprint, 2024-06-14)
Field: Materials Science — Materials Chemistry

Interpretable MA-island clusters and fingerprints relating bainite microstructures to composition and processing temperature Realising the affect of composition and processing condition on bainite microstructures is often challenging, owing to the intricate distribution of the constituent phases. In this work, scanning electron micrographs of non-isothermally transformed bainite, with martensite-austenite (MA) islands, are analysed to relate the microstructures to the composition and quench-stop temperature. The inadequacy of the MA-islands' geometric features, namely aspect ratio, polygon area and compactness, in establishing this relation is made evident from Kullback-Leibler (KL) divergence at the outset. Clustering the bainite microstructures, following a combination of feature extraction and dimensionality reduction, further fails to realise the affect of composition and processing temperature. Deep-learning analysis of the individual MA islands, in contrast to the bainite microstructures, yields interpretable clusters with characteristically distinct size and morphology. These five clusters, referred to as fine- and coarse-dendrite, fine- and coarse-polygon and elongated, are exceptionally discernible and can be adopted to describe any MA island. Characterising the bainite microstructures, based on the distribution of the interpretable MA-island clusters, generates \textit{fingerprints} that sufficiently relates the composition and processing conditions with the microstructures. Bainite ; Microstructure ; Composition (language) ; Materials science ; Metallurgy ; Art X-ray Diffraction in Crystallography ; Metallurgical Processes and Thermodynamics ; Crystallization and Solubility Studies