jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Oleg Usoltsev | Andrei A. Tereshchenko | Alina Skorynina | Elizaveta Kozyr | А. В. Солдатов | Оlga V. Safonova | Adam H. Clark | Davide Ferri | Maarten Nachtegaal | Aram L. Bugaev
Source: Small Methods (article, 2024-01-31)
Field: Materials Science — Materials Chemistry

Machine Learning for Quantitative Structural Information from Infrared Spectra: The Case of Palladium Hydride Infrared spectroscopy (IR) is a widely used technique enabling to identify specific functional groups in the molecule of interest based on their characteristic vibrational modes or the presence of a specific adsorption site based on the characteristic vibrational mode of an adsorbed probe molecule. The interpretation of an IR spectrum is generally carried out within a fingerprint paradigm by comparing the observed spectral features with the features of known references or theoretical calculations. This work demonstrates a method for extracting quantitative structural information beyond this approach by application of machine learning (ML) algorithms. Taking palladium hydride formation as an example, Pd-H pressure-composition isotherms are reconstructed using IR data collected in situ in diffuse reflectance using CO molecule as a probe. To the best of the knowledge, this is the first example of the determination of continuous structural descriptors (such as interatomic distance and stoichiometric coefficient) from the fine structure of vibrational spectra, which opens new possibilities of using IR spectra for structural analysis. Infrared spectroscopy ; Infrared ; Molecule ; Hydride ; Chemistry ; Palladium ; Spectral line ; Molecular vibration ; Materials science ; Analytical Chemistry (journal) ; Metal ; Optics ; Physics ; Organic chemistry Machine Learning in Materials Science ; Advanced Chemical Sensor Technologies ; Catalysis and Oxidation Reactions
Authors: Hongwei Shou | Quan Zhou | Shiqiang Wei | Hengjie Liu | Haifeng Lv | Xiaojun Wu | Li Song
Source: JACS Au (article, 2024-02-27)
Field: Materials Science — Materials Chemistry

High-Throughput Screening of Sulfur Reduction Reaction Catalysts Utilizing Electronic Fingerprint Similarity The catalytic performance is determined by the electronic structure near the Fermi level. This study presents an effective and simple screening descriptor, i.e., the one-dimensional density of states (1D-DOS) fingerprint similarity, to identify potential catalysts for the sulfur reduction reaction (SRR) in lithium-sulfur batteries. The Δ1D-DOS in relation to the benchmark W<sub>2</sub>CS<sub>2</sub> was calculated. This method effectively distinguishes and identifies 30 potential candidates for the SRR from 420 types of MXenes. Further analysis of the Gibbs free energy profiles reveals that MXene candidates exhibit promising thermodynamic properties for SRR, with the protocol achieving an accuracy rate exceeding 93%. Based on the crystal orbital Hamilton population (COHP) and differential charge analysis, it is confirmed that the Δ1D-DOS could effectively differentiate the interaction between MXenes and lithium polysulfide (LiPS) intermediates. This study underscores the importance of the electronic fingerprint in catalytic performance and thus may pave a new way for future high-throughput material screening for energy storage applications. Polysulfide ; Catalysis ; Throughput ; Fingerprint (computing) ; MXenes ; Chemistry ; Materials science ; Chemical physics ; Nanotechnology ; Computer science ; Physical chemistry ; Electrode ; Electrolyte ; Artificial intelligence MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Battery Materials and Technologies
Authors: Arpita Roy | Aaryan Gupta | Benazeer Haque | Absar Ahmed Qureshi | Devvret Verma | Kuldeep Sharma | Siaw Foon Lee | Wan Hee Cheng | Amit Roy | Rajan Verma
Source: Green Processing and Synthesis (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

An updated review on carbon nanomaterials: Types, synthesis, functionalization and applications, degradation and toxicity Abstract As carbon-based nanomaterials have such remarkable physical, chemical, and electrical capabilities, they have become a major focus of materials science study. A thorough examination of several carbon nanomaterial varieties, such as carbon nanotubes, graphene, fullerenes, and carbon nanodiamonds, is given in this review work. These materials all have distinctive qualities that qualify them for particular uses. This work starts by examining the synthesis processes of these nanomaterials, outlining the ways by which they are made and the variables affecting their ultimate characteristics. The specific features of each kind of carbon nanomaterial will then be briefly discussed in this study, along with their size, structure, and special physical and chemical properties. These materials have a wide range of possible uses in several fields. They are employed in the electronics industry to fabricate sensors, high-speed transistors, and other devices. Their high surface area and electrical conductivity make them useful in energy storage devices like supercapacitors and batteries. They are applied to environmental remediation and water purification in environmental science. They are employed in biomedicine for biosensing, bioimaging, and medication delivery. Notwithstanding the encouraging uses, the large-scale synthesis and functionalization of carbon nanomaterials present several difficulties. This review discusses the importance of carbon nanomaterials by studying their multifaceted properties and potential applications in industries. The novelty of this work lies in its detailed examination of the degradation and toxicity of these materials, which is essential for their safe integration into various technological and biomedical applications. By thoroughly analysing recent experimental results, this review aims to bridge the gap between fundamental research and practical applications. Surface modification ; Nanomaterials ; Degradation (telecommunications) ; Carbon fibers ; Industrial chemistry ; Chemistry ; Nanotechnology ; Materials science ; Computer science ; Biochemical engineering ; Engineering Carbon Nanotubes in Composites ; Graphene and Nanomaterials Applications ; Fullerene Chemistry and Applications
Authors: Vilko Mandić | Arijeta Bafti | Ivana Panžić | Floren Radovanović-Perić
Source: Gels (review, 2024-06-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bio-Based Aerogels in Energy Storage Systems Bio-aerogels have emerged as promising materials for energy storage, providing a sustainable alternative to conventional aerogels. This review addresses their syntheses, properties, and characterization challenges for use in energy storage devices such as rechargeable batteries, supercapacitors, and fuel cells. Derived from renewable sources (such as cellulose, lignin, and chitosan), bio-based aerogels exhibit mesoporosity, high specific surface area, biocompatibility, and biodegradability, making them advantageous for environmental sustainability. Bio-based aerogels serve as electrodes and separators in energy storage systems, offering desirable properties such as high specific surface area, porosity, and good electrical conductivity, enhancing the energy density, power density, and cycle life of devices. Recent advancements highlight their potential as anode materials for lithium-ion batteries, replacing non-renewable carbon materials. Studies have shown excellent cycling stability and rate performance for bio-aerogels in supercapacitors and fuel cells. The yield properties of these materials, primarily porosity and transport phenomena, demand advanced characterization methods, and their synthesis and processing methods significantly influence their production, e.g., sol-gel and advanced drying. Bio-aerogels represent a sustainable solution for advancing energy storage technologies, despite challenges such as scalability, standardization, and cost-effectiveness. Future research aims to improve synthesis methods and explore novel applications. Bio-aerogels, in general, provide a healthier path to technological progress. Energy storage ; Materials science ; Nanotechnology ; Physics Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation
Authors: Aida Nadia | Antonius Herry Cahyana | Dicky Annas | Mohammad Jihad Madiabu | Bayu Ardiansah
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Green catalyst of cobalt ferrite magnetic nanoparticles using petai peel extract for the synthesis of thiazolidinedione-based chalcone 4<i>H</i>-thiopyran as an antioxidant CoFe<sub>2</sub>O<sub>4</sub> magnetic nanoparticles were successfully synthesized using the green synthesis method with petai peel extract (PPE) as the capping and reducing agent. These nanoparticles were characterized using various techniques, including XRD, VSM, FTIR spectroscopy, UV-DRS, FESEM, EDX, TEM, HR-TEM, and SAED. The synthesized nanoparticles possess cubic morphology with an average size of 37.67 nm. CoFe<sub>2</sub>O<sub>4</sub> magnetic nanoparticles were used as a catalyst for the synthesis of organic compounds, namely, chalcones. The synthesized organic compounds were characterized using FTIR, UV-Vis, LC-HRMS, and melting point test. The best result for chalcone synthesis was 62.26% using CoFe<sub>2</sub>O<sub>4</sub> magnetic nanoparticles (5 mol%) in ethanol at reflux condition for 2 h. The nanocatalyst could be used for 5 cycles without any significant loss of yields. The synthesized organic compounds were further examined for their antioxidant activity. The 4<i>H</i>-thiopyran 2-acetyl pyridine variant (product 2) exhibited the highest antioxidant activity with an IC<sub>50</sub> value of 90.80 μg mL<sup>-1</sup>. This was supported by the bond dissociation enthalpy (BDE) values of the C-H groups of benzo[<i>g</i>]thiochromene and pyridine, which were 74.0 kcal mol<sup>-1</sup> and 105.1 kcal mol<sup>-1</sup>, respectively. The objective of this study is to develop a method for synthesizing organic compounds using green catalysts in order to reduce the adverse environmental impact. Furthermore, this research also aims to investigate the antioxidant potential of the thiazolidinedione-based chalcone 4<i>H</i>-thiopyran compounds in order to overcome oxidative stress. Chalcone ; Cobalt ferrite ; Thiopyran ; Nanoparticle ; Chemistry ; Catalysis ; Cobalt ; Zinc ferrite ; Magnetic nanoparticles ; Antioxidant ; Nuclear chemistry ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Nanotechnology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of Organic Compounds
Authors: Radosław Kwarciany | Marcin Fiedur | Bogdan Saletnik
Source: Energies (article, 2024-09-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Opportunities and Threats for Supercapacitor Technology Based on Biochar—A Review This review analyzes in detail the topic of supercapacitors based on biochar technologies, including their advantages, disadvantages, and development potential. The main topic is the formation of precursors in the process of pyrolysis and activation, and the possibility of the application of biochar itself in various fields is brought closer. The structure, division, and principle of operation of supercondensates are discussed, where their good and bad sides are pointed out. The current state of the scientific and legal knowledge on the topic of biocarbon and its applications is verified, and the results of many authors are compared to examine the current level of the research on supercapacitors based on biochar electrodes created from lignocellulosic biomass. Current application sites for supercapacitors in transportation, electronics, and power generation (conventional and unconventional) are also examined, as is the potential for further development of the technology under discussion. Biochar ; Supercapacitor ; Business ; Natural resource economics ; Environmental economics ; Environmental science ; Waste management ; Engineering ; Pyrolysis ; Chemistry ; Economics ; Capacitance Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Aerogels and thermal insulation
Authors: Ayodeji Omoniyi | Alyssa J. R. Hensley
Source: The Journal of Physical Chemistry C (article, 2024-04-17)
Field: Materials Science — Materials Chemistry

Coverage- and Facet-Dependent Multiscale Modeling of O* and H* Adsorption on Pt Catalytic Nanoparticles Within computational heterogeneous catalysis, two critical factors exist-coverage and multifaceted effects-which are challenging to incorporate and contribute to differences between the results obtained from computational and experimental studies. Such disparities exist when significant adsorbate-adsorbate interactions are present, particularly when coupled with computationally limited facet sampling. Here, we designed a study to demonstrate the significance of coverage and facet effects on the predicted coverages for O* and H* on Pt nanoparticles. This is accomplished by employing multiscale modeling techniques using a three-pronged approach consisting of density functional theory (DFT), <i>ab initio</i> phase diagrams, and mean-field microkinetic models. Overall, adsorbate-adsorbate interactions are repulsive and far stronger for O*/Pt than for H*/Pt. For O* on Pt(111), repulsive interactions are both two- and three-body, but on Pt(100) and Pt(110), they are predominantly three-body. Through benchmarks to existing experimental literature, we demonstrate that experimentally observed coverages and desorption temperatures can be accurately estimated by computational models when the adsorbate-adsorbate interactions are included. Finally, by combining microkinetic models at the equilibrium limit with kubic harmonic interpolation, we model the impacts of the treatment of adsorbate-adsorbate interactions on the predicted O* and H* coverages over multifaceted Pt nanoparticles. Omitting adsorbate-adsorbate interactions over Pt nanoparticles leads to an overestimation of equilibrium coverages of the adsorbates (maximum of 0.29 and 0.11 ML for O* and H*, respectively) across a wide range of temperatures and pressures relevant to heterogeneous catalysis. Altogether, our work demonstrates that the inclusion of coverage and facet effects increases the accuracy of computational models for heterogeneous catalysts. Facet (psychology) ; Adsorption ; Density functional theory ; Heterogeneous catalysis ; Nanoparticle ; Chemistry ; Ab initio ; Catalysis ; Chemical physics ; Multiscale modeling ; Thermodynamics ; Materials science ; Computational chemistry ; Nanotechnology ; Physical chemistry ; Physics Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Giovanna Latronico | Hossein Asnaashari Eivari | Paolo Mele | M. Hussein N. Assadi
Source: Nanomaterials (review, 2024-07-29)
Field: Materials Science — Materials Chemistry

Insights into One-Dimensional Thermoelectric Materials: A Concise Review of Nanowires and Nanotubes This brief review covers the thermoelectric properties of one-dimensional materials, such as nanowires and nanotubes. The highly localised peaks of the electronic density of states near the Fermi levels of these nanostructured materials improve the Seebeck coefficient. Moreover, quantum confinement leads to discrete energy levels and a modified density of states, potentially enhancing electrical conductivity. These electronic effects, coupled with the dominance of Umklapp phonon scattering, which reduces thermal conductivity in one-dimensional materials, can achieve unprecedented thermoelectric efficiency not seen in two-dimensional or bulk materials. Notable advancements include carbon and silicon nanotubes and Bi<sub>3</sub>Te<sub>2</sub>, Bi, ZnO, SiC, and Si<sub>1-<i>x</i></sub>Ge<i><sub>x</sub></i> nanowires with significantly reduced thermal conductivity and increased <i>ZT</i>. In all these nanowires and nanotubes, efficiency is explored as a function of the diameter. Among these nanomaterials, carbon nanotubes offer mechanical flexibility and improved thermoelectric performance. Although carbon nanotubes theoretically have high thermal conductivity, the improvement of their Seebeck coefficient due to their low-dimensional structure can compensate for it. Regarding flexibility, economic criteria, ease of fabrication, and weight, carbon nanotubes could be a promising candidate for thermoelectric power generation. Materials science ; Carbon nanotube ; Nanowire ; Thermoelectric effect ; Seebeck coefficient ; Thermoelectric materials ; Thermal conductivity ; Nanotechnology ; Carbon nanotube actuators ; Optical properties of carbon nanotubes ; Phonon scattering ; Nanomaterials ; Fermi level ; Nanotube ; Composite material ; Electron Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Ali Hamzehlouy | Masoud Tavakoli Dare | Farangis Shahi | Elmuez A. Dawi | Hossein Ali Khonakdar
Source: Polymers for Advanced Technologies (article, 2024-11-29)
Field: Materials Science — Materials Chemistry

Recent Advances in Potential Biomedical Applications of <scp>MXene</scp>‐Based Hydrogels ABSTRACT MXene‐based hydrogels represent a significant advancement in biomedical material science, leveraging the unique properties of 2D MXenes and the versatile functionality of hydrogels. This review discusses recent developments in the integration of MXenes into hydrogel matrices, focusing on their biomedical applications such as wound healing, drug delivery, antimicrobial activity, tissue engineering, and biosensing. MXenes, due to their remarkable electrical conductivity, mechanical robustness, and tunable surface chemistry, enhance the mechanical properties, conductivity, and responsiveness of hydrogels to environmental stimuli. Specifically, MXene‐based hydrogels have shown great promise in accelerating wound healing through photothermal effects, delivering drugs in a controlled manner, and serving as antibacterial agents. Their integration into hydrogels also enables applications in targeted cancer therapies, including photothermal and chemodynamic therapies, facilitated by their high conductivity and tunable properties. Despite the promising progress, challenges such as ensuring biocompatibility and optimizing the synthesis for large‐scale production remain. This review aims to provide a comprehensive overview of the current state of MXene‐based hydrogels in biomedical applications, highlighting the ongoing advancements and potential future directions for these multifunctional materials. Materials science ; Self-healing hydrogels ; Nanotechnology ; Polymer chemistry MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Graphene research and applications
Authors: Liping Chen | Hao Liu | Jiacheng Gao | Jiaxuan Wang | Zhihan Jin | Ming Lv | Shancheng Yan
Source: Nanomaterials (review, 2024-10-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development and Biomedical Application of Non-Noble Metal Nanomaterials in SERS Surface-enhanced Raman scattering (SERS) is vital in many fields because of its high sensitivity, fast response, and fingerprint effect. The surface-enhanced Raman mechanisms are generally electromagnetic enhancement (EM), which is mainly based on noble metals (Au, Ag, etc.), and chemical enhancement (CM). With more and more studies on CM mechanism in recent years, non-noble metal nanomaterial SERS substrates gradually became widely researched and applied due to their superior economy, stability, selectivity, and biocompatibility compared to noble metal. In addition, non-noble metal substrates also provide an ideal new platform for SERS technology to probe the mechanism of biomolecules. In this paper, we review the applications of non-noble metal nanomaterials in SERS detection for biomedical engineering in recent years. Firstly, we introduce the development of some more common non-noble metal SERS substrates and discuss their properties and enhancement mechanisms. Subsequently, we focus on the progress of the application of SERS detection of non-noble metal nanomaterials, such as analysis of biomarkers and the detection of some contaminants. Finally, we look forward to the future research process of non-noble metal substrate nanomaterials for biomedicine, which may draw more attention to the biosensor applications of non-noble metal nanomaterial-based SERS substrates. Noble metal ; Nanomaterials ; Nanotechnology ; Materials science ; Biomolecule ; Substrate (aquarium) ; Metal ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Habeeb Dolapo Salaudeen | Rebecca Dupe Akinniranye | Michael Ibukun Kolawole | Suleiman Yahaya
Source: World Journal of Advanced Research and Reviews (article, 2024-10-13)
Field: Materials Science — Materials Chemistry

Nanomaterials in electronics: Advancements and challenges in high-performance devices Nanomaterials, such as graphene, carbon nanotubes, and metal oxides, are revolutionizing the field of electronics by enabling the development of high-performance devices. This study provides a comprehensive overview of the synthesis, characterization, and application of these nanostructured materials. The unique properties of nanomaterials, including exceptional electrical conductivity, thermal management capabilities, and potential for device miniaturization, offer significant advantages over traditional materials. Graphene, for instance, exhibits remarkable electrical and thermal conductivity, making it an ideal candidate for applications in transistors and sensors. Carbon nanotubes, known for their strength and conductivity, enhance the performance of various electronic components, while metal oxides play a crucial role in semiconductor applications. Despite these advancements, several challenges remain. Issues related to scalability hinder the large-scale production of nanomaterials, while reproducibility concerns affect the reliability of devices fabricated from these materials. Moreover, the environmental impact of synthesizing and disposing of nanomaterials raises significant ethical considerations that must be addressed as the field progresses. This paper aims to provide insights into the current research trends and potential future directions, highlighting the need for sustainable practices in the synthesis and application of nanomaterials in electronics. By addressing these challenges, we can pave the way for the next generation of high-performance electronic devices that are not only efficient but also environmentally responsible. Electronics ; Nanotechnology ; Nanomaterials ; Materials science ; Engineering ; Electrical engineering Quantum Dots Synthesis And Properties ; Nanowire Synthesis and Applications ; Semiconductor materials and interfaces