jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Peng Lü | Jiaoyan Xu | Yiqing Sun | Rémy Guillet‐Nicolas | Tom Willhammar | Mohammad Fahda | Eddy Dib | Bo Wang | Zhengxing Qin | Hongyi Xu | Jung Cho | Zhaopeng Liu | Haijun Yu | Xiaobo Yang | Qiaolin Lang | Svetlana Mintova | Xiaodong Zou | Valentin Valtchev
Source: Nature (article, 2024-12-11)
Field: Chemistry — Inorganic Chemistry

A stable zeolite with atomically ordered and interconnected mesopore channel Zeolites are crystalline microporous materials constructed by corner-sharing tetrahedra (SiO<sub>4</sub> and AlO<sub>4</sub>), with many industrial applications as ion exchangers, adsorbents and heterogeneous catalysts<sup>1-4</sup>. However, the presence of micropores impedes the use of zeolites in areas dealing with bulky substrates. Introducing extrinsic mesopores, that is, intercrystal/intracrystal mesopores, in zeolites is a solution to overcome the diffusion barrier<sup>5-8</sup>. Still, those extrinsic mesopores are generally disordered and non-uniform; moreover, acidity and crystallinity are always, to some extent, impaired<sup>9</sup>. Thus, synthesizing thermally stable zeolites with intrinsic mesopores that are of uniform size and crystallographically connected with micropores, denoted here as intrinsic mesoporous zeolite, is highly desired but still not achieved. Here we report ZMQ-1 (Zeolitic Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, no. 1), an aluminosilicate zeolite with an intersecting intrinsic meso-microporous channel system delimited by 28 × 10 × 10-rings, in which the 28-ring has a free diameter of 22.76 Å × 11.83 Å, which reaches the mesopore domain. ZMQ-1 has high thermal and hydrothermal stability with tunable framework Si/Al molar ratios. ZMQ-1 is the first aluminosilicate zeolite with an intrinsic meso-microporous channel system. The Brønsted acidity of ZMQ-1 imparts high activity and unique selectivity in the catalytic cracking of heavy oil. The position of the organic structure-directing agent (OSDA) used for ZMQ-1 synthesis was determined from three-dimensional electron diffraction (3D ED) data, which shows the unique structure-directing role of the OSDA in the formation of the intrinsic meso-microporous zeolite. This provides an incentive for preparing other stable mesopore-containing zeolites. Zeolite ; Mesoporous material ; Materials science ; Channel (broadcasting) ; Nanotechnology ; Chemical engineering ; Chemistry ; Computer science ; Catalysis ; Engineering ; Organic chemistry ; Telecommunications Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Chemical Synthesis and Characterization
Authors: Sian Sloan‐Dennison | Gregory Q. Wallace | Waleed A. Hassanain | Stacey Laing | Karen Faulds | Duncan Graham
Source: Nano Convergence (review, 2024-08-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advancing SERS as a quantitative technique: challenges, considerations, and correlative approaches to aid validation Surface-enhanced Raman scattering (SERS) remains a significant area of research since it's discovery 50 years ago. The surface-based technique has been used in a wide variety of fields, most prominently in chemical detection, cellular imaging and medical diagnostics, offering high sensitivity and specificity when probing and quantifying a chosen analyte or monitoring nanoparticle uptake and accumulation. However, despite its promise, SERS is mostly confined to academic laboratories and is not recognised as a gold standard analytical technique. This is due to the variations that are observed in SERS measurements, mainly caused by poorly characterised SERS substrates, lack of universal calibration methods and uncorrelated results. To convince the wider scientific community that SERS should be a routinely used analytical technique, the field is now focusing on methods that will increase the reproducibility of the SERS signals and how to validate the results with more well-established techniques. This review explores the difficulties experienced by SERS users, the methods adopted to reduce variation and suggestions of best practices and strategies that should be adopted if one is to achieve absolute quantification. Nanotechnology ; Analyte ; Computer science ; Raman scattering ; Calibration ; Gold standard (test) ; Uncorrelated ; Biochemical engineering ; Data science ; Raman spectroscopy ; Materials science ; Chemistry ; Medicine ; Physics ; Engineering ; Mathematics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Nanoparticles: synthesis and applications
Authors: Daniel Hedman | Ben McLean | Christophe Bichara | Shigeo Maruyama | J. Andreas Larsson | Feng Ding
Source: Nature Communications (article, 2024-05-14)
Field: Materials Science — Materials Chemistry

Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations Carbon nanotubes (CNTs), hollow cylinders of carbon, hold great promise for advanced technologies, provided their structure remains uniform throughout their length. Their growth takes place at high temperatures across a tube-catalyst interface. Structural defects formed during growth alter CNT properties. These defects are believed to form and heal at the tube-catalyst interface but an understanding of these mechanisms at the atomic-level is lacking. Here we present DeepCNT-22, a machine learning force field (MLFF) to drive molecular dynamics simulations through which we unveil the mechanisms of CNT formation, from nucleation to growth including defect formation and healing. We find the tube-catalyst interface to be highly dynamic, with large fluctuations in the chiral structure of the CNT-edge. This does not support continuous spiral growth as a general mechanism, instead, at these growth conditions, the growing tube edge exhibits significant configurational entropy. We demonstrate that defects form stochastically at the tube-catalyst interface, but under low growth rates and high temperatures, these heal before becoming incorporated in the tube wall, allowing CNTs to grow defect-free to seemingly unlimited lengths. These insights, not readily available through experiments, demonstrate the remarkable power of MLFF-driven simulations and fill long-standing gaps in our understanding of CNT growth mechanisms. Carbon nanotube ; Molecular dynamics ; Nanotechnology ; Dynamics (music) ; Materials science ; Chemical physics ; Computer science ; Physics ; Chemistry ; Computational chemistry Carbon Nanotubes in Composites ; Machine Learning in Materials Science ; Nanopore and Nanochannel Transport Studies
Authors: Vishu Gupta | Kamal Choudhary | Brian DeCost | Francesca Tavazza | Carelyn E. Campbell | Wei‐keng Liao | Alok Choudhary | Ankit Agrawal
Source: npj Computational Materials (article, 2024-01-02)
Field: Materials Science — Materials Chemistry

Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets Abstract Modern data mining methods have demonstrated effectiveness in comprehending and predicting materials properties. An essential component in the process of materials discovery is to know which material(s) will possess desirable properties. For many materials properties, performing experiments and density functional theory computations are costly and time-consuming. Hence, it is challenging to build accurate predictive models for such properties using conventional data mining methods due to the small amount of available data. Here we present a framework for materials property prediction tasks using structure information that leverages graph neural network-based architecture along with deep-transfer-learning techniques to drastically improve the model’s predictive ability on diverse materials (3D/2D, inorganic/organic, computational/experimental) data. We evaluated the proposed framework in cross-property and cross-materials class scenarios using 115 datasets to find that transfer learning models outperform the models trained from scratch in 104 cases, i.e., ≈90%, with additional benefits in performance for extrapolation problems. We believe the proposed framework can be widely useful in accelerating materials discovery in materials science. Computer science ; Extrapolation ; Machine learning ; Artificial intelligence ; Property (philosophy) ; Artificial neural network ; Graph ; Transfer of learning ; Scratch ; Process (computing) ; Deep learning ; Analytics ; Computation ; Data mining ; Theoretical computer science ; Algorithm Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Dianwei Fu | Cancan Zhang | Guoqiang Wang | Heya Na | Yuting Wu
Source: Solar Energy Materials and Solar Cells (article, 2024-05-17)
Field: Materials Science — Materials Chemistry

An update review of molecular dynamic study on thermal physical properties of molten salt Molten salt ; Molecular dynamics ; Salt (chemistry) ; Chemistry ; Corrosion ; Thermal conductivity ; Heat capacity ; Materials science ; Thermodynamics ; Chemical engineering ; Inorganic chemistry ; Composite material ; Computational chemistry ; Organic chemistry Thermal properties of materials ; Phase Change Materials Research ; Molten salt chemistry and electrochemical processes
Authors: Youxun Xu | Chao Wang | Xiyi Li | Lunqiao Xiong | Tianyu Zhang | Liquan Zhang | Qinghua Zhang | Lin Gu | Yang Lan | Junwang Tang
Source: Nature Sustainability (article, 2024-07-18)
Field: Materials Science — Materials Chemistry

Efficient methane oxidation to formaldehyde via photon–phonon cascade catalysis Abstract The oxidation of methane to value-added chemicals provides an opportunity to use this abundant feedstock for sustainable petrochemistry. Unfortunately, such technologies remain insufficiently competitive due to a poor selectivity and a low yield rate for target products. Here we show a photon–phonon-driven cascade reaction that allows for methane conversion to formaldehyde with an unprecedented productivity of 401.5 μmol h −1 (or 40,150 μmol g −1 h −1 ) and a high selectivity of 90.4% at 150 °C. Specifically, with a ZnO catalyst decorated with single Ru atoms, methane first reacts with water to selectively produce methyl hydroperoxide via photocatalysis, followed by a thermodecomposition step yielding formaldehyde. Single Ru atoms, serving as electron acceptors, improve charge separation and promote oxygen reduction in photocatalysis. This reaction route with minimized energy consumption and high efficiency suggests a promising pathway for the sustainable transformation of light alkanes. Catalysis ; Photocatalysis ; Formaldehyde ; Methane ; Photochemistry ; Selectivity ; Chemistry ; Materials science ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Photocatalysis Techniques
Authors: Dilip Kumar Kar | V Praveenkumar | Satyabrata Si | Harekrishna Panigrahi | Smrutirekha Mishra
Source: ACS Omega (article, 2024-02-26)
Field: Materials Science — Materials Chemistry

Carbon Dots and Their Polymeric Nanocomposites: Insight into Their Synthesis, Photoluminescence Mechanisms, and Recent Trends in Sensing Applications Carbon dots (CDs), a novel class of carbon-based nanoparticles, have received a lot of interest recently due to their exceptional mechanical, chemical, and fluorescent properties, as well as their excellent photostability and biocompatibility. CDs' emission properties have already found a variety of potential applications, in which bioimaging and sensing are major highlights. It is widely acknowledged that CDs' fluorescence and surface conditions are closely linked. However, due to the structural complexity of CDs, the specific underlying process of their fluorescence is uncertain and yet to be explained. Because of their low toxicity, robust and wide optical absorption, high chemical stability, rapid transfer characteristics, and ease of modification, CDs have been recognized as promising carbon nanomaterials for a variety of sensing applications. Thus, following such outstanding properties of CDs, they have been mixed and imprinted onto different polymeric components to achieve a highly efficient nanocomposite with improved functional groups and properties. Here, in this review, various approaches and techniques for the preparation of polymer/CDs nanocomposites have been elaborated along with the individual characteristics of CDs. CDs/polymer nanocomposites recently have been highly demanded for sensor applications. The insights from this review are detailed sensor applications of polymer/CDs nanocomposites especially for detection of different chemical and biological analytes such as metal ions, small organic molecules, and several contaminants. Nanocomposite ; Nanotechnology ; Materials science ; Nanomaterials ; Biocompatibility ; Polymer ; Carbon fibers ; Fluorescence ; Photoluminescence ; Nanoparticle ; Polymer nanocomposite ; Cadmium sulfide ; Surface modification ; Chemical engineering ; Composite number ; Optoelectronics ; Composite material Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Zhanren Zhou | Junling Lv | Chao Tan | Lei Yang | Zegao Wang
Source: Advanced Functional Materials (article, 2024-03-19)
Field: Materials Science — Materials Chemistry

Emerging Frontiers of 2D Transition Metal Dichalcogenides in Photovoltaics Solar Cell Abstract Two‐dimensional (2D) transition metal dichalcogenides (TMDCs) have gained much attention due to their excellent electronic and optoelectronic properties. The reasonable band gap, higher light‐matter interaction, hundreds of categories as well as wafer‐scale growth and Si‐compatible fabrication etc. proof their immense potential for next‐generation solar cells. Over the past years, a variety of specific device structure are investigated including multi‐field tunable 2D TMDCs‐based photovoltaic solar cell since its electronic structure is easily tunable. Their work function distributes in a wide range which facilitate interfacial modulation and optimize the electron/hole transfer layer in perovskite‐/organic‐based photovoltaic solar cell. In this review, the recent developments of TMDCs in photovoltaic solar cell are comprehensively described. First, the energy diagram of traditional semiconductor and 2D TDMCs are discussed. Then, 2D TMDCs‐based photovoltaic solar cell is introduced considering the homojunction, heterojunction and Schottky‐junction as well as their multi‐field tunability. Third, the role of 2D TMDCs layer as photosensitive layer and modifying layer in silicon‐based solar cells, as well as their applications in perovskite‐/organic‐based solar cells are summarized considering their role of electron/hole transfer layer or active layer. Lastly, the prospect for future materials, device and process trends and practical applications of TMDCs‐based photovoltaic solar cell are presented. Materials science ; Solar cell ; Photovoltaic system ; Optoelectronics ; Homojunction ; Hybrid solar cell ; Heterojunction ; Perovskite solar cell ; Photovoltaics ; Band gap ; Engineering physics ; Polymer solar cell ; Nanotechnology ; Schottky barrier ; Organic solar cell ; Electrical engineering 2D Materials and Applications ; Perovskite Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Sheersha Pramanik | Akanksha Aggarwal | Ammar Kadi | Majid Alhomrani | Abdulhakeem S. Alamri | Walaa F. Alsanie | Kanchan Koul | A. Deepak | Stefano Bellucci
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

Chitosan alchemy: transforming tissue engineering and wound healing Chitosan, a biopolymer acquired from chitin, has emerged as a versatile and favorable material in the domain of tissue engineering and wound healing. Its biocompatibility, biodegradability, and antimicrobial characteristics make it a suitable candidate for these applications. In tissue engineering, chitosan-based formulations have garnered substantial attention as they have the ability to mimic the extracellular matrix, furnishing an optimal microenvironment for cell adhesion, proliferation, and differentiation. In the realm of wound healing, chitosan-based dressings have revealed exceptional characteristics. They maintain a moist wound environment, expedite wound closure, and prevent infections. These formulations provide controlled release mechanisms, assuring sustained delivery of bioactive molecules to the wound area. Chitosan's immunomodulatory properties have also been investigated to govern the inflammatory reaction during wound healing, fostering a balanced healing procedure. In summary, recent progress in chitosan-based formulations portrays a substantial stride in tissue engineering and wound healing. These innovative approaches hold great promise for enhancing patient outcomes, diminishing healing times, and minimizing complications in clinical settings. Continued research and development in this field are anticipated to lead to even more sophisticated chitosan-based formulations for tissue repair and wound management. The integration of chitosan with emergent technologies emphasizes its potential as a cornerstone in the future of regenerative medicine and wound care. Initially, this review provides an outline of sources and unique properties of chitosan, followed by recent signs of progress in chitosan-based formulations for tissue engineering and wound healing, underscoring their potential and innovative strategies. Chitosan ; Chitin ; Biopolymer ; Tissue engineering ; Wound healing ; Biomedical engineering ; Chemistry ; Materials science ; Polymer ; Medicine ; Surgery ; Organic chemistry Nanocomposite Films for Food Packaging ; Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications
Authors: Marietta Fodor | Anna Matkovits | Eszter Benes | Zsuzsa Jókai
Source: Foods (review, 2024-10-31)
Field: Chemistry — Analytical Chemistry

The Role of Near-Infrared Spectroscopy in Food Quality Assurance: A Review of the Past Two Decades During food quality control, NIR technology enables the rapid and non-destructive determination of the typical quality characteristics of food categories, their origin, and the detection of potential counterfeits. Over the past 20 years, the NIR results for a variety of food groups-including meat and meat products, milk and milk products, baked goods, pasta, honey, vegetables, fruits, and luxury items like coffee, tea, and chocolate-have been compiled. This review aims to give a broad overview of the NIRS processes that have been used thus far to assist researchers employing non-destructive techniques in comparing their findings with earlier data and determining new research directions. Quality (philosophy) ; Quality assurance ; Food products ; Food science ; Food quality ; Variety (cybernetics) ; Business ; Biotechnology ; Environmental science ; Marketing ; Computer science ; Chemistry ; Biology ; Physics ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Meat and Animal Product Quality
Authors: Yuxin He | Yifan Wang | Lin Wang | Wen Jiang | Stefan Wilhelm
Source: Expert Opinion on Drug Delivery (review, 2024-06-02)
Field: Materials Science — Biomaterials

Understanding nanoparticle-liver interactions in nanomedicine While liver accumulation can hinder nanomedicine safety and effectiveness, it also presents opportunities for treating certain liver diseases. A thorough understanding of nanoparticle-liver interactions is essential for advancing the clinical application of nanomedicines. Nanomedicine ; Nanotechnology ; Nanoparticle ; Materials science ; Medicine Nanoparticle-Based Drug Delivery ; Field-Flow Fractionation Techniques ; Nanoparticles: synthesis and applications
Authors: Benjamin Geisler | J. J. Hamlin | G. R. Stewart | Richard G. Hennig | P. J. Hirschfeld
Source: npj Quantum Materials (article, 2024-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural transitions, octahedral rotations, and electronic properties of A3Ni2O7 rare-earth nickelates under high pressure Abstract Motivated by the recent observation of superconductivity with T c ~ 80 K in pressurized La 3 Ni 2 O 7 1 , we explore the structural and electronic properties of A 3 Ni 2 O 7 bilayer nickelates ( A = La-Lu, Y, Sc) as a function of pressure (0–150 GPa) from first principles including a Coulomb repulsion term. At ~ 20 GPa, we observe an orthorhombic-to-tetragonal transition in La 3 Ni 2 O 7 at variance with x-ray diffraction data, which points to so-far unresolved complexities at the onset of superconductivity, e.g., charge doping by variations in the oxygen stoichiometry. We compile a structural phase diagram that establishes chemical and external pressure as distinct and counteracting control parameters. We find unexpected correlations between T c and the in-plane Ni-O-Ni bond angles for La 3 Ni 2 O 7 . Moreover, two structural phases with significant c + octahedral rotations and in-plane bond disproportionations are uncovered for A = Nd-Lu, Y, Sc that exhibit a pressure-driven electronic reconstruction in the Ni e g manifold. By disentangling the involvement of basal versus apical oxygen states at the Fermi surface, we identify Tb 3 Ni 2 O 7 as an interesting candidate for superconductivity at ambient pressure. These results suggest a profound tunability of the structural and electronic phases in this novel materials class and are key for a fundamental understanding of the superconductivity mechanism. Superconductivity ; Condensed matter physics ; Tetragonal crystal system ; Materials science ; Orthorhombic crystal system ; Ambient pressure ; Crystallography ; Phase diagram ; Electronic structure ; Octahedron ; Physics ; Chemistry ; Phase (matter) ; Crystal structure ; Thermodynamics Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Iron-based superconductors research
Authors: Haoshuang Wu | Li Yang | Rifang Luo | Li Li | Tiantian Zheng | Kaiyang Huang | Yumei Qin | Xia Yang | Xingdong Zhang | Yunbing Wang
Source: Nature Communications (article, 2024-01-25)
Field: Materials Science — Biomaterials

A drug-free cardiovascular stent functionalized with tailored collagen supports in-situ healing of vascular tissues Drug-eluting stent implantation suppresses the excessive proliferation of smooth muscle cells to reduce in-stent restenosis. However, the efficacy of drug-eluting stents remains limited due to delayed reendothelialization, impaired intimal remodeling, and potentially increased late restenosis. Here, we show that a drug-free coating formulation functionalized with tailored recombinant humanized type III collagen exerts one-produces-multi effects in response to injured tissue following stent implantation. We demonstrate that the one-produces-multi coating possesses anticoagulation, anti-inflammatory, and intimal hyperplasia suppression properties. We perform transcriptome analysis to indicate that the drug-free coating favors the endothelialization process and induces the conversion of smooth muscle cells to a contractile phenotype. We find that compared to drug-eluting stents, our drug-free stent reduces in-stent restenosis in rabbit and porcine models and improves vascular neointimal healing in a rabbit model. Collectively, the one-produces-multi drug-free system represents a promising strategy for the next-generation of stents. Restenosis ; Vascular smooth muscle ; Intimal hyperplasia ; Neointimal hyperplasia ; Stent ; Drug ; Medicine ; Drug-eluting stent ; Smooth muscle ; Cancer research ; Biomedical engineering ; Pharmacology ; Internal medicine Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Coronary Interventions and Diagnostics