jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kazuki Hashimoto | Takuma Nakamura | Takahiro Kageyama | Venkata Ramaiah Badarla | Hiroyuki Shimada | Ryoich Horisaki | Takuro Ideguchi
Source: Light Science & Applications (article, 2023-03-04)
Field: Chemistry — Spectroscopy

Upconversion time-stretch infrared spectroscopy High-speed measurement confronts the extreme speed limit when the signal becomes comparable to the noise level. In the context of broadband mid-infrared spectroscopy, state-of-the-art ultrafast Fourier-transform infrared spectrometers, in particular dual-comb spectrometers, have improved the measurement rate up to a few MSpectra s<sup>-1</sup>, which is limited by the signal-to-noise ratio. Time-stretch infrared spectroscopy, an emerging ultrafast frequency-swept mid-infrared spectroscopy technique, has shown a record-high rate of 80 MSpectra s<sup>-1</sup> with an intrinsically higher signal-to-noise ratio than Fourier-transform spectroscopy by more than the square-root of the number of spectral elements. However, it can measure no more than ~30 spectral elements with a low resolution of several cm<sup>-1</sup>. Here, we significantly increase the measurable number of spectral elements to more than 1000 by incorporating a nonlinear upconversion process. The one-to-one mapping of a broadband spectrum from the mid-infrared to the near-infrared telecommunication region enables low-loss time-stretching with a single-mode optical fiber and low-noise signal detection with a high-bandwidth photoreceiver. We demonstrate high-resolution mid-infrared spectroscopy of gas-phase methane molecules with a high resolution of 0.017 cm<sup>-1</sup>. This unprecedentedly high-speed vibrational spectroscopy technique would satisfy various unmet needs in experimental molecular science, e.g., measuring ultrafast dynamics of irreversible phenomena, statistically analyzing a large amount of heterogeneous spectral data, or taking broadband hyperspectral images at a high frame rate. Spectrometer ; Fourier transform spectroscopy ; Photon upconversion ; Infrared ; Spectroscopy ; Optics ; Ultrashort pulse ; Fourier transform infrared spectroscopy ; Broadband ; Context (archaeology) ; Fourier transform ; Infrared spectroscopy ; Materials science ; Physics ; Laser Spectroscopy and Laser Applications ; Advanced Fiber Laser Technologies ; Photonic and Optical Devices
Authors: Yuyang Kang | Zhenao Gu | Baiwen Ma | Wei Zhang | Jingqiu Sun | Xiaoyang Huang | Chengzhi Hu | Wonyong Choi | Jiuhui Qu
Source: Nature Communications (article, 2023-10-18)
Field: Chemistry — Electrochemistry

Unveiling the spatially confined oxidation processes in reactive electrochemical membranes Electrocatalytic oxidation offers opportunities for sustainable environmental remediation, but it is often hampered by the slow mass transfer and short lives of electro-generated radicals. Here, we achieve a four times higher kinetic constant (18.9 min<sup>-1</sup>) for the oxidation of 4-chlorophenol on the reactive electrochemical membrane by reducing the pore size from 105 to 7 μm, with the predominate mechanism shifting from hydroxyl radical oxidation to direct electron transfer. More interestingly, such an enhancement effect is largely dependent on the molecular structure and its sensitivity to the direct electron transfer process. The spatial distributions of reactant and hydroxyl radicals are visualized via multiphysics simulation, revealing the compressed diffusion layer and restricted hydroxyl radical generation in the microchannels. This study demonstrates that both the reaction kinetics and the electron transfer pathway can be effectively regulated by the spatial confinement effect, which sheds light on the design of cost-effective electrochemical platforms for water purification and chemical synthesis. Electron transfer ; Electrochemistry ; Radical ; Membrane ; Kinetics ; Hydroxyl radical ; Mass transfer ; Multiphysics ; Chemistry ; Chemical engineering ; Redox ; Electron transport chain ; Photochemistry ; Reaction rate constant ; Chemical physics ; Materials science ; Inorganic chemistry ; Electrode ; Organic chemistry ; Physical chemistry ; Thermodynamics Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced oxidation water treatment
Authors: Zhengzheng Guo | Penggang Ren | Fan Yang | Tong Wu | Lingxiao Zhang | Zhengyan Chen | Fang Ren
Source: Composites Part B Engineering (article, 2023-06-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Robust multifunctional composite films with alternating multilayered architecture for highly efficient electromagnetic interference shielding, Joule heating and infrared stealth Materials science ; Electromagnetic shielding ; Electromagnetic interference ; EMI ; Composite material ; Joule heating ; Composite number ; Optoelectronics ; Thermal conductivity ; Electrical engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Jerry O. Adeyemi | Olaniyi A. Fawole
Source: Biomolecules (review, 2023-07-07)
Field: Materials Science — Materials Chemistry

Metal-Based Nanoparticles in Food Packaging and Coating Technologies: A Review Food security has continued to be a topic of interest in our world due to the increasing demand for food. Many technologies have been adopted to enhance food supply and narrow the demand gap. Thus, the attempt to use nanotechnology to improve food security and increase supply has emerged due to the severe shortcomings of conventional technologies, which have made them insufficient to cater to the continuous demand for food products. Hence, nanoparticles have been identified to play a major role in areas involving food production, protection, and shelf-life extensions. Specifically, metal-based nanoparticles have been singled out to play an important role in manufacturing materials with outstanding properties, which can help increase the shelf-life of different food materials. The physicochemical and biological properties of metal-based nanoparticles, such as the large surface area and antimicrobial properties, have made them suitable and adequately useful, not just as a regular packaging material but as a functional material upon incorporation into biopolymer matrices. These, amongst many other reasons, have led to their wide synthesis and applications, even though their methods of preparation and risk evaluation remain a topic of concern. This review, therefore, briefly explores the available synthetic methods, physicochemical properties, roles, and biological properties of metal-based nanoparticles for food packaging. Furthermore, the associated limitations, alongside quality and safety considerations, of these materials were summarily explored. Although this area of research continues to garner attention, this review showed that metal-based nanoparticles possess great potential to be a leading material for food packaging if the problem of migration and toxicity can be effectively modulated. Nanotechnology ; Food packaging ; Applications of nanotechnology ; Nanoparticle ; Biochemical engineering ; Food industry ; Materials science ; Business ; Risk analysis (engineering) ; Engineering ; Chemistry ; Mechanical engineering ; Food science Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Microplastics and Plastic Pollution
Authors: Jian Yang | Shao‐Jun Hu | Li‐Xuan Cai | Li‐Peng Zhou | Qing‐Fu Sun
Source: Nature Communications (article, 2023-09-28)
Field: Materials Science — Materials Chemistry

Counteranion-mediated efficient iodine capture in a hexacationic imidazolium organic cage enabled by multiple non-covalent interactions Developing efficient adsorbents to capture radioactive iodine produced from nuclear wastes is highly desired. Here we report the facial synthesis of a hexacationic imidazolium organic cage and its iodine adsorption properties. Crucial role of counteranions has been disclosed for iodine capture with this cage, where distinct iodine capture behaviors were observed when different counteranions were used. Mechanistic investigations, especially with the X-ray crystallographic analysis of the iodine-loaded sample, allowed the direct visualization of the iodine binding modes at the molecular level. A network of multiple non-covalent interactions including hydrogen bonds, halogen bonds, anion···π interactions, electrostatic interaction between polyiodides and the hexacationic skeleton of the cage are found responsible for the observed high iodine capture performance. Our results may provide an alternative strategy to design efficient iodine adsorbents. Iodine ; Chemistry ; Covalent bond ; Cage ; Halogen ; Adsorption ; Hydrogen bond ; Molecule ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Pródromos Daoutidis | Jay H. Lee | Srinivas Rangarajan | Leo H. Chiang | R. Bhushan Gopaluni | Artur M. Schweidtmann | Iiro Harjunkoski | Mehmet Mercangöz | Ali Mesbah | Fani Boukouvala | Fernando V. Lima | Ehecatl Antonio del Rio‐Chanona | Christos Georgakis
Source: Computers & Chemical Engineering (article, 2023-11-22)
Field: Materials Science — Materials Chemistry

Machine learning in process systems engineering: Challenges and opportunities Exposition (narrative) ; Session (web analytics) ; Domain (mathematical analysis) ; Process (computing) ; Subject (documents) ; Transformational leadership ; Computer science ; Analytics ; Data science ; Artificial intelligence ; Engineering ; World Wide Web ; Management Machine Learning in Materials Science ; Fault Detection and Control Systems ; Process Optimization and Integration
Authors: Kangming Li | Brian DeCost | Kamal Choudhary | Michael Greenwood | Jason Hattrick‐Simpers
Source: npj Computational Materials (article, 2023-04-07)
Field: Materials Science — Materials Chemistry

A critical examination of robustness and generalizability of machine learning prediction of materials properties Abstract Recent advances in machine learning (ML) have led to substantial performance improvement in material database benchmarks, but an excellent benchmark score may not imply good generalization performance. Here we show that ML models trained on Materials Project 2018 can have severely degraded performance on new compounds in Materials Project 2021 due to the distribution shift. We discuss how to foresee the issue with a few simple tools. Firstly, the uniform manifold approximation and projection (UMAP) can be used to investigate the relation between the training and test data within the feature space. Secondly, the disagreement between multiple ML models on the test data can illuminate out-of-distribution samples. We demonstrate that the UMAP-guided and query by committee acquisition strategies can greatly improve prediction accuracy by adding only 1% of the test data. We believe this work provides valuable insights for building databases and models that enable better robustness and generalizability. Generalizability theory ; Robustness (evolution) ; Computer science ; Machine learning ; Artificial intelligence ; Benchmark (surveying) ; Artificial neural network ; Feature engineering ; Data mining ; Feature vector ; Test data ; Deep learning ; Statistics ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Jinghui Lai | Huiqin Huang | Meng‐Wei Lin | Youqiang Xu | Xiuting Li | Baoguo Sun
Source: Frontiers in Microbiology (review, 2023-01-12)
Field: Materials Science — Biomaterials

Enzyme catalyzes ester bond synthesis and hydrolysis: The key step for sustainable usage of plastics Petro-plastic wastes cause serious environmental contamination that require effective solutions. Developing alternatives to petro-plastics and exploring feasible degrading methods are two solving routes. Bio-plastics like polyhydroxyalkanoates (PHAs), polylactic acid (PLA), polycaprolactone (PCL), poly (butylene succinate) (PBS), poly (ethylene furanoate) s (PEFs) and poly (ethylene succinate) (PES) have emerged as promising alternatives. Meanwhile, biodegradation plays important roles in recycling plastics (e.g., bio-plastics PHAs, PLA, PCL, PBS, PEFs and PES) and petro-plastics poly (ethylene terephthalate) (PET) and plasticizers in plastics (e.g., phthalate esters, PAEs). All these bio- and petro-materials show structure similarity by connecting monomers through ester bond. Thus, this review focused on bio-plastics and summarized the sequences and structures of the microbial enzymes catalyzing ester-bond synthesis. Most of these synthetic enzymes belonged to α/β-hydrolases with conserved serine catalytic active site and catalyzed the polymerization of monomers by forming ester bond. For enzymatic plastic degradation, enzymes about PHAs, PBS, PCL, PEFs, PES and PET were discussed, and most of the enzymes also belonged to the α/β hydrolases with a catalytic active residue serine, and nucleophilically attacked the ester bond of substrate to generate the cleavage of plastic backbone. Enzymes hydrolysis of the representative plasticizer PAEs were divided into three types (I, II, and III). Type I enzymes hydrolyzed only one ester-bond of PAEs, type II enzymes catalyzed the ester-bond of mono-ester phthalates, and type III enzymes hydrolyzed di-ester bonds of PAEs. Divergences of catalytic mechanisms among these enzymes were still unclear. This review provided references for producing bio-plastics, and degrading or recycling of bio- and petro-plastics from an enzymatic point of view. Hydrolysis ; Biodegradation ; Polyhydroxyalkanoates ; Chemistry ; Polyester ; Organic chemistry ; Polymer chemistry ; Monomer ; Phthalate ; Catalysis ; Polymerization ; Polycaprolactone ; Bond cleavage ; Polylactic acid ; Ethylene ; Polymer biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Effects and risks of endocrine disrupting chemicals
Authors: Valdemaras Petrosius | Pedro Aragon-Fernandez | Nil Üresin | Gergő Kovács | Teeradon Phlairaharn | Benjamin Furtwängler | Jeff Op De Beeck | Sarah Line Skovbakke | Steffen Goletz | Simon Francis Thomsen | Ulrich auf dem Keller | Kedar Nath Natarajan | Bo Porse | Erwin M. Schoof
Source: Nature Communications (article, 2023-09-22)
Field: Chemistry — Spectroscopy

Exploration of cell state heterogeneity using single-cell proteomics through sensitivity-tailored data-independent acquisition Single-cell resolution analysis of complex biological tissues is fundamental to capture cell-state heterogeneity and distinct cellular signaling patterns that remain obscured with population-based techniques. The limited amount of material encapsulated in a single cell however, raises significant technical challenges to molecular profiling. Due to extensive optimization efforts, single-cell proteomics by Mass Spectrometry (scp-MS) has emerged as a powerful tool to facilitate proteome profiling from ultra-low amounts of input, although further development is needed to realize its full potential. To this end, we carry out comprehensive analysis of orbitrap-based data-independent acquisition (DIA) for limited material proteomics. Notably, we find a fundamental difference between optimal DIA methods for high- and low-load samples. We further improve our low-input DIA method by relying on high-resolution MS1 quantification, thus enhancing sensitivity by more efficiently utilizing available mass analyzer time. With our ultra-low input tailored DIA method, we are able to accommodate long injection times and high resolution, while keeping the scan cycle time low enough to ensure robust quantification. Finally, we demonstrate the capability of our approach by profiling mouse embryonic stem cell culture conditions, showcasing heterogeneity in global proteomes and highlighting distinct differences in key metabolic enzyme expression in distinct cell subclusters. Proteome ; Proteomics ; Single-cell analysis ; Orbitrap ; Computational biology ; Computer science ; Profiling (computer programming) ; High resolution ; Mass spectrometry ; Quantitative proteomics ; Population ; Cell ; Embryonic stem cell ; Biological system ; Biology ; Bioinformatics ; Chemistry ; Genetics ; Chromatography Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Single-cell and spatial transcriptomics
Authors: Zahra Pouramini | Seyyed Mojtaba Mousavi | Aziz Babapoor | Seyyed Alireza Hashemi | Chin Wei Lai | Yousef Mazaheri | Wei‐Hung Chiang
Source: Catalysts (review, 2023-01-09)
Field: Chemistry — Inorganic Chemistry

Effect of Metal Atom in Zeolitic Imidazolate Frameworks (ZIF-8 &amp; 67) for Removal of Dyes and Antibiotics from Wastewater: A Review The use of antibiotics and dyes has resulted in severe water pollution and health risks; therefore, it is urgent to remove them from water sources. Among the most common methods for removing harmful water contaminants, adsorption and photodegradation are the most economical, simple, and reusable. Due to their high porosity, adjustability, and crystal structure, metal-organic frameworks (MOFs) are one of the effective adsorbents and photocatalysts. A typical MOF material is zeolitic imidazolate framework-8/67 (ZIF-8 and ZIF-67), comprising essentially of the metal atoms Zn and 2-methylimidazole (2-MIM). ZIF-8 and ZIF-67 have unique properties that make them efficient in water treatment due to high adsorption capacities and being good hosts for photocatalytic materials. In this article, a review study of the design and methods of synthesis of ZIF-8 and ZIF-67 composites is presented. An introduction to the current research on the role of ZIF-8 and ZIF-67 compounds as adsorbents and photocatalysts for wastewater pollution removal is provided. In this review study, we aim to supply a mechanistic perspective on the use of ZIF-8/67 composites in wastewater purification and present novel visions for the development of extremely effective ZIF-8/67-based adsorbents and photocatalysts. To unlock the full potential of ZIF-8/67 composites in dye and antibiotic removal and water recycling, current difficulties will be discussed in detail. Zeolitic imidazolate framework ; Photodegradation ; Adsorption ; Metal-organic framework ; Wastewater ; Photocatalysis ; Imidazolate ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Environmental science ; Catalysis ; Environmental engineering Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Shikha Kaushik | Sarvesh Paliwal | Malliga R. Iyer | Vaishali M. Patil
Source: Medicinal Chemistry Research (review, 2023-05-10)
Field: Chemistry — Organic Chemistry

Promising Schiff bases in antiviral drug design and discovery Schiff base ; Chemistry ; Combinatorial chemistry ; Nucleoside ; Antiviral drug ; Imine ; Drug ; Pharmacology ; Stereochemistry ; Organic chemistry ; Medicine Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: John M. Gregoire | Lan Zhou | Joel A. Haber
Source: Nature Synthesis (article, 2023-03-09)
Field: Materials Science — Materials Chemistry

Combinatorial synthesis for AI-driven materials discovery Workflow ; Computer science ; Context (archaeology) ; Scalability ; Combinatorial synthesis ; Automation ; Data science ; Artificial intelligence ; Engineering ; Combinatorial chemistry ; Database ; Chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Pedro Gómez‐Romero | Anukriti Pokhriyal | Daniel Rueda-García | Leandro Nicolás Bengoa | Rosa M. González‐Gil
Source: Chemistry of Materials (article, 2023-12-18)
Field: Materials Science — Materials Chemistry

Hybrid Materials: A Metareview The field of hybrid materials has grown so wildly in the last 30 years that writing a comprehensive review has turned into an impossible mission. Yet, the need for a general view of the field remains, and it would be certainly useful to draw a scientific and technological map connecting the dots of the very different subfields of hybrid materials, a map which could relate the essential common characteristics of these fascinating materials while providing an overview of the very different combinations, synthetic approaches, and final applications formulated in this field, which has become a whole world. That is why we decided to write this metareview, that is, a review of reviews that could provide an eagle's eye view of a complex and varied landscape of materials which nevertheless share a common driving force: the power of hybridization. Field (mathematics) ; Nanotechnology ; Computer science ; Data science ; Materials science Polyoxometalates: Synthesis and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Zhihe Liu | Hua Tan | Bo Li | Zehua Hu | De‐en Jiang | Qiaofeng Yao | Lei Wang | Jianping Xie
Source: Nature Communications (article, 2023-06-08)
Field: Materials Science — Materials Chemistry

Ligand effect on switching the rate-determining step of water oxidation in atomically precise metal nanoclusters The ligand effects of atomically precise metal nanoclusters on electrocatalysis kinetics have been rarely revealed. Herein, we employ atomically precise Au<sub>25</sub> nanoclusters with different ligands (i.e., para-mercaptobenzoic acid, 6-mercaptohexanoic acid, and homocysteine) as paradigm electrocatalysts to demonstrate oxygen evolution reaction rate-determining step switching through ligand engineering. Au<sub>25</sub> nanoclusters capped by para-mercaptobenzoic acid exhibit a better performance with nearly 4 times higher than that of Au<sub>25</sub> NCs capped by other two ligands. We deduce that para-mercaptobenzoic acid with a stronger electron-withdrawing ability establishes more partial positive charges on Au(I) (i.e., active sites) for facilitating feasible adsorption of OH<sup>-</sup> in alkaline media. X-ray photo-electron spectroscopy and theoretical study indicate a profound electron transfer from Au(I) to para-mercaptobenzoic acid. The Tafel slope and in situ Raman spectroscopy suggest different ligands trigger different rate-determining step for these Au<sub>25</sub> nanoclusters. The mechanistic insights reported here can add to the acceptance of atomically precise metal nanoclusters as effective electrocatalysts. Nanoclusters ; Ligand (biochemistry) ; Metal ; Materials science ; Nanotechnology ; Chemistry ; Receptor ; Metallurgy ; Biochemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis