jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wei Liu | Tino Gottschall | Franziska Scheibel | Eduard Bykov | Alex Aubert | Nuno M. Fortunato | Benedikt Beckmann | Allan M. Döring | Hongbin Zhang | Konstantin Skokov | Oliver Gutfleisch
Source: Journal of Alloys and Compounds (review, 2024-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A matter of performance and criticality: A review of rare-earth-based magnetocaloric intermetallic compounds for hydrogen liquefaction The low efficiency of conventional liquefaction technologies based on the Joule-Thomson expansion makes liquid hydrogen currently not attractive enough for large-scale energy-related technologies that are important for the transition to a carbon-neutral society. Magnetocaloric hydrogen liquefaction has great potential to achieve higher efficiency and is therefore a crucial enabler for affordable liquid hydrogen. Cost-effective magnetocaloric materials with large magnetic entropy and adiabatic temperature changes in the temperature range of 77 ~ 20 K under commercially practicable magnetic fields are the foundation for the success of magnetocaloric hydrogen liquefaction. Heavy rare-earth-based magnetocaloric intermetallic compounds generally show excellent magnetocaloric performances, but the heavy rare-earth elements (Gd, Tb, Dy, Ho, Er, and Tm) are highly critical in resources. Yttrium and light rare-earth elements (La, Ce, Pr, and Nd) are relatively abundant, but their alloys generally show less excellent magnetocaloric properties. A dilemma appears: higher performance or lower criticality? In this review, we study how cryogenic temperature influences magnetocaloric performance by first reviewing heavy rare-earth-based intermetallic compounds. Next, we look at light rare-earth-based, “mixed” rare-earth-based, and Gd-based intermetallic compounds with the nature of the phase transition order taken into consideration, and summarize ways to resolve the dilemma. Magnetic refrigeration ; Intermetallic ; Liquefaction ; Materials science ; Hydrogen ; Thermodynamics ; Condensed matter physics ; Metallurgy ; Chemistry ; Magnetization ; Alloy ; Physics ; Magnetic field ; Organic chemistry Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Hydrogen Storage and Materials
Authors: Rivka Calinsky | Yaakov Levy
Source: The Journal of Physical Chemistry B (article, 2024-09-02)
Field: Chemistry — Physical and Theoretical Chemistry

Aromatic Residues in Proteins: Re-Evaluating the Geometry and Energetics of π–π, Cation−π, and CH−π Interactions Aromatic residues can participate in various biomolecular interactions, such as π-π, cation-π, and CH-π interactions, which are essential for protein structure and function. Here, we re-evaluate the geometry and energetics of these interactions using quantum mechanical (QM) calculations, focusing on pairwise interactions involving the aromatic amino acids Phe, Tyr, and Trp and the cationic amino acids Arg and Lys. Our findings reveal that π-π interactions, while energetically favorable, are less abundant in structured proteins than commonly assumed and are often overshadowed by previously underappreciated, yet prevalent, CH-π interactions. Cation-π interactions, particularly those involving Arg, show strong binding energies and a specific geometric preference toward stacked conformations, despite the global QM minimum, suggesting that a rather perpendicular T-shape conformation should be more favorable. Our results support a more nuanced understanding of protein stabilization via interactions involving aromatic residues. On the one hand, our results challenge the traditional emphasis on π-π interactions in structured proteins by showing that CH-π and cation-π interactions contribute significantly to their structure. On the other hand, π-π interactions appear to be key stabilizers in solvated regions and thus may be particularly important to the stabilization of intrinsically disordered proteins. Energetics ; Chemistry ; Aromatic amino acids ; Cationic polymerization ; Amino acid ; Protein structure ; Aromaticity ; Function (biology) ; Crystallography ; Computational chemistry ; Stereochemistry ; Chemical physics ; Molecule ; Biochemistry ; Physics ; Organic chemistry ; Biology Crystallography and molecular interactions ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Anderson Santos Souza | Marcos Almeida Bezerra | Uillian Mozart Ferreira Mata Cerqueira | Caiene Jesus Oliveira Rodrigues | Bianca Cotrim Santos | Cléber Galvão Novaes | Erica Raina Venâncio Almeida
Source: Food Science and Biotechnology (review, 2024-02-03)
Field: Chemistry — Analytical Chemistry

An introductory review on the application of principal component analysis in the data exploration of the chemical analysis of food samples Principal component analysis ; Field (mathematics) ; Computer science ; Multivariate analysis ; Data science ; Interpretation (philosophy) ; Multivariate statistics ; Principal (computer security) ; Data mining ; Correspondence analysis ; Component (thermodynamics) ; Management science ; Information retrieval ; Artificial intelligence ; Machine learning ; Mathematics ; Engineering Spectroscopy and Chemometric Analyses ; Heavy Metals in Plants ; Meat and Animal Product Quality
Authors: Punita Upadhyay | Muhammad Zubair | M. S. Roopesh | Aman Ullah
Source: Polymers (review, 2024-07-13)
Field: Materials Science — Biomaterials

An Overview of Advanced Antimicrobial Food Packaging: Emphasizing Antimicrobial Agents and Polymer-Based Films The food industry is increasingly focused on maintaining the quality and safety of food products as consumers are becoming more health conscious and seeking fresh, minimally processed foods. However, deterioration and spoilage caused by foodborne pathogens continue to pose significant challenges, leading to decreased shelf life and quality. To overcome this issue, the food industry and researchers are exploring new approaches to prevent microbial growth in food, while preserving its nutritional value and safety. Active packaging, including antimicrobial packaging, has gained considerable attention among current food packaging methods owing to the wide range of materials used, application methods, and their ability to protect various food products. Both direct and indirect methods can be used to improve food safety and quality by incorporating antimicrobial compounds into the food packaging materials. This comprehensive review focuses on natural and synthetic antimicrobial substances and polymer-based films, and their mechanisms and applications in packaging systems. The properties of these materials are compared, and the persistent challenges in the field of active packaging are emphasized. Specifically, there is a need to achieve the controlled release of antimicrobial agents and develop active packaging materials that possess the necessary mechanical and barrier properties, as well as other characteristics essential for ensuring food protection and safety, particularly bio-based packaging materials. Active packaging ; Food packaging ; Food spoilage ; Antimicrobial ; Food safety ; Food industry ; Food quality ; Biochemical engineering ; Food products ; Shelf life ; Business ; Biotechnology ; Risk analysis (engineering) ; Food science ; Engineering ; Chemistry ; Biology Nanocomposite Films for Food Packaging ; Antimicrobial agents and applications ; Polydiacetylene-based materials and applications
Authors: Nayoung Kim | Myungsoo Choi | Sung‐Eun Suh | David M. Chenoweth
Source: Chemical Reviews (review, 2024-10-09)
Field: Chemistry — Organic Chemistry

Aryne Chemistry: Generation Methods and Reactions Incorporating Multiple Arynes Arynes hold significance for the efficient fusion of (hetero) arenes with diverse substrates, advancing the construction of complex molecular frameworks. Employing multiple equivalents of arynes is particularly effective in the rapid formation of polycyclic cores found in optoelectronic materials and bioactive compounds. However, the inherent reactivity of arynes often leads to side reactions, yielding unanticipated products and underlining the importance of a detailed investigation into the use of multiple arynes to fine-tune their reactivity. This review centers on methodologies and syntheses in organic reactions involving multiple arynes, categorizing based on mechanisms like cycloadditions, σ-bond insertions, nucleophilic additions, and ene reactions, and discusses aryne polymerization. The categorization based on these mechanisms includes two primary approaches: the first entails multiple aryne engagement within a single step while the second approach involves using a single equivalent of aryne sequentially across multiple steps, with both requiring strict reactivity control to ensure precise aryne participation in each respective step. Additionally, the review provides an in-depth analysis of the selection of aryne precursors, organized chronologically and by activation strategy, offering a comprehensive background that supports the main theme of multiple aryne utilization. The expectation remains that this comprehensive review will be invaluable in designing advanced syntheses engaging multiple arynes. Aryne ; Chemistry ; Reactivity (psychology) ; Nucleophile ; Combinatorial chemistry ; Organic chemistry ; Catalysis Cyclization and Aryne Chemistry ; Catalytic Alkyne Reactions ; Chemical Reactions and Mechanisms
Authors: Thi Hoa Le | Minsoo P. Kim | Chan Ho Park | Quang Nhat Tran
Source: Materials (review, 2024-01-29)
Field: Materials Science — Materials Chemistry

Recent Developments in Materials for Physical Hydrogen Storage: A Review The depletion of reliable energy sources and the environmental and climatic repercussions of polluting energy sources have become global challenges. Hence, many countries have adopted various renewable energy sources including hydrogen. Hydrogen is a future energy carrier in the global energy system and has the potential to produce zero carbon emissions. For the non-fossil energy sources, hydrogen and electricity are considered the dominant energy carriers for providing end-user services, because they can satisfy most of the consumer requirements. Hence, the development of both hydrogen production and storage is necessary to meet the standards of a "hydrogen economy". The physical and chemical absorption of hydrogen in solid storage materials is a promising hydrogen storage method because of the high storage and transportation performance. In this paper, physical hydrogen storage materials such as hollow spheres, carbon-based materials, zeolites, and metal-organic frameworks are reviewed. We summarize and discuss the properties, hydrogen storage densities at different temperatures and pressures, and the fabrication and modification methods of these materials. The challenges associated with these physical hydrogen storage materials are also discussed. Hydrogen storage ; Energy carrier ; Hydrogen technologies ; Hydrogen ; Hydrogen economy ; Renewable energy ; Energy storage ; Hydrogen fuel ; Hydrogen production ; Fossil fuel ; Process engineering ; Carbon fibers ; Environmental science ; Cryo-adsorption ; Materials science ; Waste management ; Nanotechnology ; Chemistry ; Engineering ; Composite material ; Electrical engineering ; Physics Hydrogen Storage and Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Battery Materials and Technologies
Authors: Ahmed I. Osman | Ali Ayati | Mahmoud Farrokhi | Sara Khadempir | Amin Reza Rajabzadeh | Mohamed Farghali | Pavel V. Krivoshapkin | Bahareh Tanhaei | David W. Rooney | Pow‐Seng Yap
Source: Journal of Energy Storage (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Innovations in hydrogen storage materials: Synthesis, applications, and prospects Hydrogen, globally recognized as the most efficient and clean energy carrier, holds the potential to transform future energy systems through its use as a fuel and chemical resource. Although progress has been made in reversible hydrogen adsorption and release, challenges in storage continue to impede widespread adoption. This review explores recent advancements in hydrogen storage materials and synthesis methods, emphasizing the role of nanotechnology and innovative synthesis techniques in enhancing storage performance and addressing these challenges to drive progress in the field. The review provides a comprehensive overview of various material classes, including metal hydrides, complex hydrides, carbon materials, metal-organic frameworks (MOFs), and porous materials. Over 60 % of reviewed studies focused on metal hydrides and alloys for hydrogen storage. Additionally, the impact of nanotechnology on storage performance and the importance of optimizing synthesis parameters to tailor material properties for specific applications are summarized. Various synthesis methods are evaluated, with a special emphasis on the role of nanotechnology in improving storage performance. Mechanical milling emerges as a commonly used and cost-effective method for fabricating intermetallic hydrides capable of adjusting hydrogen storage properties. The review also explores hydrogen storage tank embrittlement mechanisms, particularly subcritical crack growth, and examines the advantages and limitations of different materials for various applications, supported by case studies showcasing real-world implementations. The challenges underscore current limitations in hydrogen storage materials, highlighting the need for improved storage capacity and kinetics. The review also explores prospects for developing materials with enhanced performance and safety, providing a roadmap for ongoing advancements in the field. Key findings and directions for future research in hydrogen storage materials emphasize their critical role in shaping future energy systems. Hydrogen storage ; Nanotechnology ; Energy storage ; Materials science ; Process engineering ; Engineering ; Metallurgy Hydrogen Storage and Materials ; MXene and MAX Phase Materials ; Nanomaterials for catalytic reactions
Authors: Subhayan Chakraborty | Han Nguyen | Junichi Usuba | Ji Yong Choi | Zhenhuan Sun | Cijil Raju | Gustavo Sigelmann | Qian‐Feng Qiu | Sungwon Cho | Stephanie M. Tenney | Katherine E. Shulenberger | Klaus Schmidt‐Rohr | Jihye Park | Grace G. D. Han
Source: Chem (article, 2024-07-22)
Field: Materials Science — Materials Chemistry

Self-activated energy release cascade from anthracene-based solid-state molecular solar thermal energy storage systems Anthracene ; Cascade ; Energy storage ; Thermal ; Thermal energy storage ; Solid-state ; Materials science ; Thermal energy ; Chemistry ; Chemical engineering ; Photochemistry ; Physics ; Engineering ; Thermodynamics ; Chromatography ; Physical chemistry ; Power (physics) Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Organic Electronics and Photovoltaics
Authors: Fatemeh Karimi | Nona Farbehi | Farzaneh Ziaee | Kieran Lau | Marzieh Monfared | Marija Kordanovski | Habib Joukhdar | Thomas G. Molly | Robert Nordon | K. Kilian | Martina H. Stenzel | Khoon S. Lim | Jelena Rnjak‐Kovacina
Source: Advanced Functional Materials (article, 2024-01-18)
Field: Materials Science — Biomaterials

Photocrosslinked Silk Fibroin Microgel Scaffolds for Biomedical Applications Abstract Silk fibroin hydrogels are extensively explored for tissue engineering and regenerative medicine as an artificial extracellular matrix (ECM) that can support tissue growth. However, the nanometer pore size of hydrogels limits adequate cell, tissue, and vascular infiltration. Microgel scaffolds are an emerging class of microporous biomaterials formed by annealing small microscale hydrogels (microgels) into a 3D construct. In this work, silk microgels are generated using a microfluidic device that allows tuning of the microgel diameter (100–400 µm) and are stabilized via visible light‐initiated photo‐crosslinking of native tyrosine residues in silk. Microgels are then covalently annealed using silk solution as glue and the same cytocompatible visible light‐initiated crosslinking to form microgel scaffolds. Unlike the nano‐porosity of bulk photo‐crosslinked silk hydrogels, the microgel scaffolds have an average pore diameter of 29 ± 17 or 192 ± 81 µm depending on the microgel size, with enhanced mechanical properties compared to bulk hydrogels. This microporosity supports enhanced cell spreading and proliferation in vitro and increases scaffold remodeling in vivo, encouraging improved tissue infiltration and matrix deposition. The microgel size and material format also affect inflammatory responses in vivo. This work demonstrates that silk microgels and microgel scaffolds are promising candidates for tissue engineering and regenerative medicine applications. Fibroin ; Self-healing hydrogels ; Materials science ; SILK ; Tissue engineering ; Scaffold ; Nanotechnology ; Microscale chemistry ; Extracellular matrix ; Chemical engineering ; Biomedical engineering ; Polymer chemistry ; Composite material ; Chemistry Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration
Authors: Minghao Liu | Cheng‐Xing Cui | Shuai Yang | Xiubei Yang | Xuewen Li | Jun He | Qing Xu | Gaofeng Zeng
Source: Angewandte Chemie International Edition (article, 2024-02-26)
Field: Materials Science — Materials Chemistry

Elaborate Modulating Binding Strength of Intermediates via Three‐component Covalent Organic Frameworks for CO<sub>2</sub>Reduction Reaction The catalytic performance for electrocatalytic CO<sub>2</sub> reduction reaction (CO<sub>2</sub>RR) depends on the binding strength of the reactants and intermediates. Covalent organic frameworks (COFs) have been adopted to catalyze CO<sub>2</sub>RR, and their binding abilities are tuned via constructing donor-acceptor (DA) systems. However, most DA COFs have single donor and acceptor units, which caused wide-range but lacking accuracy in modulating the binding strength of intermediates. More elaborate regulation of the interactions with intermediates are necessary and challenge to construct high-efficiency catalysts. Herein, the three-component COF with D-A-A units was first constructed by introducing electron-rich diarylamine unit, electron-deficient benzothiazole and Co-porphyrin units. Compared with two-component COFs, the designed COF exhibit elevated electronic conductivity, enhanced reducibility, high efficiency charge transfer, further improving the electrocatalytic CO<sub>2</sub>RR performance with the faradic efficiency of 97.2 % at -0.8 V and high activity with the partial current density of 27.85 mA cm<sup>-2</sup> at -1.0 V which exceed other two-component COFs. Theoretical calculations demonstrate that catalytic sites in three-component COF have suitable binding ability of the intermediates, which are benefit for formation of *COOH and desorption of *CO. This work offers valuable insights for the advancement of multi-component COFs, enabling modulated charge transfer to improve the CO<sub>2</sub>RR activity. Component (thermodynamics) ; Reduction (mathematics) ; Covalent bond ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Physics ; Mathematics ; Thermodynamics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; CO2 Reduction Techniques and Catalysts
Authors: Xiaobo Li | Yu Che | Linjiang Chen | Tao Liu | KeWei Wang | Lunjie Liu | Haofan Yang | Edward O. Pyzer‐Knapp | Andrew I. Cooper
Source: Nature Chemistry (article, 2024-06-11)
Field: Chemistry — Organic Chemistry

Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery Conjugated organic photoredox catalysts (OPCs) can promote a wide range of chemical transformations. It is challenging to predict the catalytic activities of OPCs from first principles, either by expert knowledge or by using a priori calculations, as catalyst activity depends on a complex range of interrelated properties. Organic photocatalysts and other catalyst systems have often been discovered by a mixture of design and trial and error. Here we report a two-step data-driven approach to the targeted synthesis of OPCs and the subsequent reaction optimization for metallophotocatalysis, demonstrated for decarboxylative sp<sup>3</sup>-sp<sup>2</sup> cross-coupling of amino acids with aryl halides. Our approach uses a Bayesian optimization strategy coupled with encoding of key physical properties using molecular descriptors to identify promising OPCs from a virtual library of 560 candidate molecules. This led to OPC formulations that are competitive with iridium catalysts by exploring just 2.4% of the available catalyst formulation space (107 of 4,500 possible reaction conditions). Chemistry ; Catalysis ; Bayesian optimization ; Combinatorial chemistry ; A priori and a posteriori ; Chemical space ; Aryl ; Biochemical engineering ; Bayesian probability ; Iridium ; Drug discovery ; Organic chemistry ; Computer science ; Artificial intelligence Radical Photochemical Reactions ; Machine Learning in Materials Science ; Advanced Photocatalysis Techniques
Authors: Jiang Jian | Ke Lü | Long Chen | Bozheng Dou | Yueying Zhu | Jie Liu | Bengong Zhang | Tianshou Zhou | Guo‐Wei Wei
Source: Wiley Interdisciplinary Reviews Computational Molecular Science (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Transformer technology in molecular science A transformer is the foundational architecture behind large language models designed to handle sequential data by using mechanisms of self-attention to weigh the importance of different elements, enabling efficient processing and understanding of complex patterns. Recently, transformer-based models have become some of the most popular and powerful deep learning (DL) algorithms in molecular science, owing to their distinctive architectural characteristics and proficiency in handling intricate data. These models leverage the capacity of transformer architectures to capture complex hierarchical dependencies within sequential data. As the applications of transformers in molecular science are very widespread, in this review, we only focus on the technical aspects of transformer technology in molecule domain. Specifically, we will provide an in-depth investigation into the algorithms of transformer-based machine learning techniques in molecular science. The models under consideration include generative pre-trained transformer (GPT), bidirectional and auto-regressive transformers (BART), bidirectional encoder representations from transformers (BERT), graph transformer, transformer-XL, text-to-text transfer transformer, vision transformers (ViT), detection transformer (DETR), conformer, contrastive language-image pre-training (CLIP), sparse transformers, and mobile and efficient transformers. By examining the inner workings of these models, we aim to elucidate how their architectural innovations contribute to their effectiveness in processing complex molecular data. We will also discuss promising trends in transformer models within the context of molecular science, emphasizing their technical capabilities and potential for interdisciplinary research. This review seeks to provide a comprehensive understanding of the transformer-based machine learning techniques that are driving advancements in molecular science. Transformer ; Computer science ; Architecture ; Generative grammar ; Artificial intelligence ; Systems engineering ; Electrical engineering ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Genetics, Bioinformatics, and Biomedical Research