jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Panwad Chavalekvirat | Wisit Hirunpinyopas | Krittapong Deshsorn | Kulpavee Jitapunkul | Pawin Iamprasertkun
Source: Precision Chemistry (review, 2024-03-29)
Field: Materials Science — Materials Chemistry

Liquid Phase Exfoliation of 2D Materials and Its Electrochemical Applications in the Data-Driven Future [Image: see text] The electrochemical properties of 2D materials, particularly transition metal dichalcogenides (TMDs), hinge on their structural and chemical characteristics. To be practically viable, achieving large-scale, high-yield production is crucial, ensuring both quality and electrochemical suitability for applications in energy storage, electrocatalysis, and potential-based ionic sieving membranes. A prerequisite for success is a deep understanding of the synthesis process, forming a critical link between materials synthesis and electrochemical performance. This review extensively examines the liquid-phase exfoliation technique, providing insights into potential advancements and strategies to optimize the TMDs nanosheet yield while preserving their electrochemical attributes. The primary goal is to compile techniques for enhancing TMDs nanosheet yield through direct liquid-phase exfoliation, considering parameters like solvents, surfactants, centrifugation, and sonication dynamics. Beyond addressing the exfoliation yield, the review emphasizes the potential impact of these parameters on the structural and chemical properties of TMD nanosheets, highlighting their pivotal role in electrochemical applications. Acknowledging evolving research methodologies, the review explores integrating machine learning and data science as tools for understanding relationships and key characteristics. Envisioned to advance 2D material research, including the optimization of graphene, MXenes, and TMDs synthesis for electrochemical applications, this compilation charts a course toward data-driven techniques. By bridging experimental and machine learning approaches, it promises to reshape the landscape of knowledge in electrochemistry, offering a transformative resource for the academic community. Nanotechnology ; Materials science ; Exfoliation joint ; Nanosheet ; Electrochemistry ; Computer science ; Graphene ; Chemistry ; Electrode Graphene research and applications ; MXene and MAX Phase Materials ; 2D Materials and Applications
Authors: Yantao Wang | Zhenpeng Shen | Huili Wang | Zhaoping Song | Dehai Yu | Guodong Li | Xiaona Liu | Wenxia Liu
Source: Gels (review, 2024-12-27)
Field: Materials Science — Biomaterials

Progress in Research on Metal Ion Crosslinking Alginate-Based Gels Alginate is an important natural biopolymer and metal ion-induced gelation is one of its most significant functional properties. Alginate-based hydrogels crosslinked with metal ions are commonly utilized in the food, biomedical, tissue engineering, and environment fields. The process of metal ion-induced alginate gelation has been the subject of thorough research over the last few decades. This review aims to summarize the mechanisms of alginate hydrogels induced by different cations (primarily including Ca<sup>2+</sup>, Ba<sup>2+</sup>, Cu<sup>2+</sup>, Sr<sup>2+</sup>, Fe<sup>2+</sup>/Fe<sup>3+</sup>, and Al<sup>3+</sup>). Metal ion-induced alginate gelation shows different preferences for α-L-guluronic acid (G), β-D-mannuronic acid (M), and GM blocks. Some metal ions can also selectively bind to the carboxyl groups of guluronic acid. The properties and applications of these alginate-based hydrogels are also discussed. The primary objective of this review is to provide useful information for exploring the practical applications of alginate. Self-healing hydrogels ; Biopolymer ; Metal ions in aqueous solution ; Metal ; Ion ; Chemical engineering ; Materials science ; Glucuronic acid ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Polymer ; Polymer chemistry ; Organic chemistry ; Polysaccharide Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Advanced Drug Delivery Systems
Authors: Zhipeng Xie | Xiong Chen | Wenbin Wang | Xiating Ke | Xirui Zhang | Sibo Wang | Xiaofeng Wu | Jimmy C. Yu | Xinchen Wang
Source: Angewandte Chemie International Edition (article, 2024-07-02)
Field: Materials Science — Materials Chemistry

Variation of Chemical Microenvironment of Pores in Hydrazone‐Linked Covalent Organic Frameworks for Photosynthesis of H<sub>2</sub>O<sub>2</sub> Photocatalytic synthesis of H<sub>2</sub>O<sub>2</sub> is an advantageous and ecologically sustainable alternative to the conventional anthraquinone process. However, achieving high conversion efficiency without sacrificial agents remains a challenge. In this study, two covalent organic frameworks (COF-O and COF-C) were prepared with identical skeletal structures but with their pore walls anchored to different alkyl chains. They were used to investigate the effect of the chemical microenvironment of pores on photocatalytic H<sub>2</sub>O<sub>2</sub> production. Experimental results reveal a change of hydrophilicity in COF-O, leading to suppressed charge recombination, diminished charge transfer resistance, and accelerated interfacial electron transfer. An apparent quantum yield as high as 10.3 % (λ=420 nm) can be achieved with H<sub>2</sub>O and O<sub>2</sub> through oxygen reduction reaction. This is among the highest ever reported for polymer photocatalysts. This study may provide a novel avenue for optimizing photocatalytic activity and selectivity in H<sub>2</sub>O<sub>2</sub> generation. Photocatalysis ; Covalent bond ; Alkyl ; Chemistry ; Electron transfer ; Chemical engineering ; Photochemistry ; Covalent organic framework ; Anthraquinone ; Photosynthesis ; Hydrazone ; Electron transport chain ; Redox ; Selectivity ; Quantum yield ; Materials science ; Organic chemistry ; Catalysis Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Chi Chen | Dan Thien Nguyen | Shannon Lee | Nathan Baker | Ajay Karakoti | Linda Lauw | Craig Owen | Karl T. Mueller | Brian A. Bilodeau | Vijayakumar Murugesan | Matthias Troyer
Source: Journal of the American Chemical Society (article, 2024-07-09)
Field: Materials Science — Materials Chemistry

Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale computational resources present a significant bottleneck. Furthermore, examples of very large-scale computational discovery carried out through experimental validation remain scarce, especially for materials with product applicability. Here, we demonstrate how this vision became reality by combining state-of-the-art machine learning (ML) models and traditional physics-based models on cloud high-performance computing (HPC) resources to quickly navigate through more than 32 million candidates and predict around half a million potentially stable materials. By focusing on solid-state electrolytes for battery applications, our discovery pipeline further identified 18 promising candidates with new compositions and rediscovered a decade’s worth of collective knowledge in the field as a byproduct. We then synthesized and experimentally characterized the structures and conductivities of our top candidates, the NaxLi3–xYCl6 (0≤ x≤ 3) series, demonstrating the potential of these compounds to serve as solid electrolytes. Additional candidate materials that are currently under experimental investigation could offer more examples of the computational discovery of new phases of Li- and Na-conducting solid electrolytes. The showcased screening of millions of materials candidates highlights the transformative potential of advanced ML and HPC methodologies, propelling materials discovery into a new era of efficiency and innovation. Bottleneck ; Pipeline (software) ; Cloud computing ; Scale (ratio) ; Computer science ; Throughput ; Computational model ; Supercomputer ; Drug discovery ; State (computer science) ; Big data ; Field (mathematics) ; Artificial intelligence ; Data science ; Computational science ; Machine learning ; Chemistry ; Data mining ; Parallel computing ; Algorithm ; Embedded system Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Advanced Photocatalysis Techniques
Authors: Jordi Ballesteros–Soberanas | Nuria Martín | Matea Bačić | Estefanía Tiburcio | Marta Mon | Juan Carlos Hernández‐Garrido | Carlo Marini | Mercedes Boronat | Jesús Ferrando‐Soria | Donatella Armentano | Emilio Pardo | Antonio Leyva‐Pérez
Source: Nature Catalysis (article, 2024-03-29)
Field: Chemistry — Inorganic Chemistry

A MOF-supported Pd1–Au1 dimer catalyses the semihydrogenation reaction of acetylene in ethylene with a nearly barrierless activation energy Abstract The removal of acetylene from ethylene streams is key in industry for manufacturing polyethylene. Here we show that a well-defined Pd 1 –Au 1 dimer, anchored to the walls of a metal–organic framework (MOF), catalyses the selective semihydrogenation of acetylene to ethylene with ≥99.99% conversion (≤1 ppm of acetylene) and &gt;90% selectivity in extremely rich ethylene streams (1% acetylene, 89% ethylene, 10% H 2 , simulated industrial front-end reaction conditions). The reaction proceeds with an apparent activation energy of ∼1 kcal mol –1 , working even at 35 °C, and with operational windows (&gt;100 °C) and weight hourly space velocities ( $$66{,}000\,{\mathrm{ml}}\,{\mathrm{g}}^{-1}_{\mathrm{cat}}\,{\mathrm{h}}^{-1}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mn>66</mml:mn> <mml:mo>,</mml:mo> <mml:mn>000</mml:mn> <mml:mspace/> <mml:mi>ml</mml:mi> <mml:mspace/> <mml:msubsup> <mml:mrow> <mml:mi>g</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>cat</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>−</mml:mo> <mml:mn>1</mml:mn> </mml:mrow> </mml:msubsup> <mml:mspace/> <mml:msup> <mml:mrow> <mml:mi>h</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>−</mml:mo> <mml:mn>1</mml:mn> </mml:mrow> </mml:msup> </mml:mrow> </mml:math> ) within industrial specifications. A combined experimental and computational mechanistic study shows the cooperativity between both atoms, and between atoms and support, to enable the barrierless semihydrogenation of acetylene. Acetylene ; Ethylene ; Dimer ; Photochemistry ; Activation energy ; Chemistry ; Catalysis ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Machine Learning in Materials Science
Authors: Laigang Hu | Wenhao Wu | Min Hu | Ling Jiang | Daohui Lin | Jian Wu | Kun Yang
Source: Nature Communications (article, 2024-04-13)
Field: Chemistry — Inorganic Chemistry

Double-walled Al-based MOF with large microporous specific surface area for trace benzene adsorption Double-walled metal-organic frameworks (MOFs), synthesized using Zn and Co, are potential porous materials for trace benzene adsorption. Aluminum is with low-toxicity and abundance in nature, in comparison with Zn and Co. Therefore, a double-walled Al-based MOF, named as ZJU-520(Al), with large microporous specific surface area of 2235 m<sup>2</sup> g<sup>-1</sup>, pore size distribution in the range of 9.26-12.99 Å and excellent chemical stability, was synthesized. ZJU-520(Al) is consisted by helical chain of AlO<sub>6</sub> clusters and 4,6-Di(4-carboxyphenyl)pyrimidine ligands. Trace benzene adsorption of ZJU-520(Al) is up to 5.98 mmol g<sup>-1</sup> at 298 K and P/P<sub>0</sub> = 0.01. Adsorbed benzene molecules are trapped on two types of sites. One (site I) is near the AlO<sub>6</sub> clusters, another (site II) is near the N atom of ligands, using Grand Canonical Monte Carlo simulations. ZJU-520(Al) can effectively separate trace benzene from mixed vapor flow of benzene and cyclohexane, due to the adsorption affinity of benzene higher than that of cyclohexane. Therefore, ZJU-520(Al) is a potential adsorbent for trace benzene adsorption and benzene/cyclohexane separation. Benzene ; Cyclohexane ; Adsorption ; Microporous material ; Materials science ; Chemistry ; Specific surface area ; Inorganic chemistry ; Physical chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Dendrimers and Hyperbranched Polymers
Authors: Yue Zhao | Shujuan Tan | Jiwen Yu | Ruoling Yu | Tong Xu | Jing Zheng | Guangbin Ji
Source: Advanced Materials (article, 2024-12-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Rapidly Assembled and Camouflage‐Monitoring‐protection Integrated Modular Unit Optical-electromagnetic compatible devices are urgently required in intelligent building monitors and cross-band protection. Meanwhile, the insufficient systematicness and semi-empirical attempts significantly limit the prosperity of cross-band materials, causing enormous challenges for deviceization and material database construction. Herein, the systematical component-deviceization-machine learning prediction-array construction strategy is attempted to solve the bottleneck issues. A luminance-triggered camouflage-monitoring-protection triune integrated modular unit (IMU) is hierarchically encapsulated to simultaneously achieve efficient anti-electromagnetic interference (EMI), light-absorbing, quick gradient-colorization response. Moreover, an illumination intensity dataset and a surrogate model based on fully connected neural network fitting (FCNN-fitting) are constructed, which accurately predicts the light-absorbing property of IMUs and can be instructional for material selection. The IMUs are specifically assembled into a 4*4 array, aiming at multi-scenario application of programmable display, camouflage pattern, surface conformality, and rapid replaceability. This work paves the path and provides a promising strategy for optical-electromagnetic compatibility and material genetics-deviceization-array systematization. Camouflage ; Modular design ; Bottleneck ; Computer science ; Electromagnetic interference ; Artificial intelligence ; Electronic engineering ; Materials science ; Telecommunications ; Engineering ; Embedded system Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies
Authors: Jingqi Wang | Jiapeng Liu | Hongshuai Wang | Musen Zhou | Guolin Ke | Linfeng Zhang | Jianzhong Wu | Zhifeng Gao | Diannan Lu
Source: Nature Communications (article, 2024-03-01)
Field: Chemistry — Inorganic Chemistry

A comprehensive transformer-based approach for high-accuracy gas adsorption predictions in metal-organic frameworks Gas separation is crucial for industrial production and environmental protection, with metal-organic frameworks (MOFs) offering a promising solution due to their tunable structural properties and chemical compositions. Traditional simulation approaches, such as molecular dynamics, are complex and computationally demanding. Although feature engineering-based machine learning methods perform better, they are susceptible to overfitting because of limited labeled data. Furthermore, these methods are typically designed for single tasks, such as predicting gas adsorption capacity under specific conditions, which restricts the utilization of comprehensive datasets including all adsorption capacities. To address these challenges, we propose Uni-MOF, an innovative framework for large-scale, three-dimensional MOF representation learning, designed for multi-purpose gas prediction. Specifically, Uni-MOF serves as a versatile gas adsorption estimator for MOF materials, employing pure three-dimensional representations learned from over 631,000 collected MOF and COF structures. Our experimental results show that Uni-MOF can automatically extract structural representations and predict adsorption capacities under various operating conditions using a single model. For simulated data, Uni-MOF exhibits remarkably high predictive accuracy across all datasets. Additionally, the values predicted by Uni-MOF correspond with the outcomes of adsorption experiments. Furthermore, Uni-MOF demonstrates considerable potential for broad applicability in predicting a wide array of other properties. Overfitting ; Metal-organic framework ; Computer science ; Adsorption ; Representation (politics) ; Materials science ; Machine learning ; Process engineering ; Biological system ; Artificial neural network ; Chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Covalent Organic Framework Applications
Authors: Divya Baskaran | Duraisami Dhamodharan | Uma Sankar Behera | Hun‐Soo Byun
Source: Environmental Research (review, 2024-03-05)
Field: Materials Science — Materials Chemistry

A comprehensive review and perspective research in technology integration for the treatment of gaseous volatile organic compounds Biochemical engineering ; Hazardous waste ; Photocatalysis ; Pollutant ; Environmental science ; Volatile organic compound ; Chemistry ; Process engineering ; Waste management ; Catalysis ; Environmental chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Air Quality Monitoring and Forecasting ; Industrial Gas Emission Control
Authors: Zhepeng Zhang | Ruiyun Zhou | Lijing Ke | Jiangbo Li | Heera Jayan | Hesham R. El‐Seedi | Xiaobo Zou | Zhiming Guo
Source: Trends in Food Science & Technology (review, 2024-11-02)
Field: Chemistry — Inorganic Chemistry

Development of multifunctional metal-organic frameworks (MOFs)-based nanofiller materials in food packaging: A comprehensive review Food packaging ; Metal-organic framework ; Nanotechnology ; Materials science ; Business ; Engineering ; Mechanical engineering ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanocomposite Films for Food Packaging
Authors: Do-Hyun Kang | Hyeonsu Heo | Younghwan Yang | Junhwa Seong | Hongyoon Kim | Joohoon Kim | Junsuk Rho
Source: Opto-Electronic Advances (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Liquid crystal-integrated metasurfaces for an active photonic platform Metasurfaces have opened the door to next-generation optical devices due to their ability to dramatically modulate electromagnetic waves at will using periodically arranged nanostructures. However, metasurfaces typically have static optical responses with fixed geometries of nanostructures, which poses challenges for implementing transition to technology by replacing conventional optical components. To solve this problem, liquid crystals (LCs) have been actively employed for designing tunable metasurfaces using their adjustable birefringent in real time. Here, we review recent studies on LC-powered tunable metasurfaces, which are categorized as wavefront tuning and spectral tuning. Compared to numerous reviews on tunable metasurfaces, this review intensively explores recent development of LC-integrated metasurfaces. At the end of this review, we briefly introduce the latest research trends on LC-powered metasurfaces and suggest further directions for improving LCs. We hope that this review will accelerate the development of new and innovative LC-powered devices. Wavefront ; Birefringence ; Liquid crystal ; Photonics ; Computer science ; Materials science ; Optoelectronics ; Metamaterial ; Integrated optics ; Nanotechnology ; Optics ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Liquid Crystal Research Advancements
Authors: Manu Suvarna | Javier Pérez‐Ramírez
Source: Nature Catalysis (article, 2024-04-23)
Field: Materials Science — Materials Chemistry

Embracing data science in catalysis research Workflow ; Data science ; Field (mathematics) ; Computer science ; Categorization ; Analytics ; Management science ; Knowledge management ; Nanotechnology ; Artificial intelligence ; Engineering ; Materials science Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Wenjie Li | Subrata Ghosh | Na Liu | Bed Poudel
Source: Joule (article, 2024-04-22)
Field: Materials Science — Materials Chemistry

Half-Heusler thermoelectrics: Advances from materials fundamental to device engineering Thermoelectric materials ; Figure of merit ; Fabrication ; Nanotechnology ; Engineering physics ; Materials science ; Electronics ; Mechanical engineering ; Systems engineering ; Computer science ; Engineering ; Electrical engineering ; Thermal conductivity ; Optoelectronics Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; 2D Materials and Applications
Authors: Ying Wu | Chao An | Yaru Guo | Yangyang Zong | Naisheng Jiang | Qingbin Zheng | Zhong‐Zhen Yu
Source: Nano-Micro Letters (review, 2024-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Aligned Graphene Aerogels for Multifunctional Composites Stemming from the unique in-plane honeycomb lattice structure and the sp<sup>2</sup> hybridized carbon atoms bonded by exceptionally strong carbon-carbon bonds, graphene exhibits remarkable anisotropic electrical, mechanical, and thermal properties. To maximize the utilization of graphene's in-plane properties, pre-constructed and aligned structures, such as oriented aerogels, films, and fibers, have been designed. The unique combination of aligned structure, high surface area, excellent electrical conductivity, mechanical stability, thermal conductivity, and porous nature of highly aligned graphene aerogels allows for tailored and enhanced performance in specific directions, enabling advancements in diverse fields. This review provides a comprehensive overview of recent advances in highly aligned graphene aerogels and their composites. It highlights the fabrication methods of aligned graphene aerogels and the optimization of alignment which can be estimated both qualitatively and quantitatively. The oriented scaffolds endow graphene aerogels and their composites with anisotropic properties, showing enhanced electrical, mechanical, and thermal properties along the alignment at the sacrifice of the perpendicular direction. This review showcases remarkable properties and applications of aligned graphene aerogels and their composites, such as their suitability for electronics, environmental applications, thermal management, and energy storage. Challenges and potential opportunities are proposed to offer new insights into prospects of this material. Graphene ; Materials science ; Aerogel ; Thermal conductivity ; Composite material ; Fabrication ; Anisotropy ; Nanotechnology ; Electrical resistivity and conductivity ; Carbon fibers ; Composite number Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies