jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ming‐Hao Du | Yiheng Dai | Lin‐Peng Jiang | Yuming Su | Ming‐Qiang Qi | Cheng Wang | La‐Sheng Long | Lan‐Sun Zheng | Xiang‐Jian Kong
Source: Journal of the American Chemical Society (article, 2023-10-11)
Field: Materials Science — Materials Chemistry

Exploration and Insights on Topology Adjustment of Giant Heterometallic Cages Featuring Inorganic Skeletons Assisted by Machine Learning Inorganic molecular cages are emerging multifunctional molecular-based platforms with the unique merits of rigid skeletons and inherited properties from constituent metal ions. However, the sensitive coordination bonds and vast synthetic space have limited their systematic exploration. Herein, two giant cage-like clusters featuring the organic ligand-directed inorganic skeletons of Ni<sub>4</sub>[La<sub>74</sub>Ni<sub>104</sub>(IDA)<sub>96</sub>(OH)<sub>184</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>12</sub>(H<sub>2</sub>O)<sub>76</sub>]·(NO<sub>3</sub>)<sub>38</sub>·(H<sub>2</sub>O)<sub>120</sub> (<b>La</b><sub><b>74</b></sub><b>Ni</b><sub><b>104</b></sub>, 5 × 5 × 3 - C<sub>2</sub>O<sub>4</sub>) and [La<sub>84</sub>Ni<sub>132</sub>(IDA)<sub>108</sub>(OH)<sub>168</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>24</sub>(NO<sub>3</sub>)<sub>12</sub>(H<sub>2</sub>O)<sub>116</sub>]·(NO<sub>3</sub>)<sub>72</sub>·(H<sub>2</sub>O)<sub>296</sub> (<b>La</b><sub><b>84</b></sub><b>Ni</b><sub><b>132</b></sub>, 5 × 5 × 5 - C<sub>2</sub>O<sub>4</sub>) were discovered by a high-throughput synthetic search. With the assistance of machine learning analysis of the experimental data, phase diagrams of the two clusters in a four-parameter synthetic space were depicted. The effect of alkali, oxalate, and other parameters on the formation of clusters and the mechanism regulating the size of two <i>n</i> × <i>m</i> × <i>l</i> clusters were elucidated. This work uses high-throughput synthesis and machine learning methods to improve the efficiency of 3d-4f cluster discovery and finds the highest-nuclearity 3d-4f cluster to date by regulating the size of the <i>n</i> × <i>m</i> × <i>l</i> inorganic cages through oxalate ions, which pushes the synthetic methodology study on elusive inorganic giant cages in a significantly systematic way. Chemistry ; Cluster (spacecraft) ; Oxalate ; Topology (electrical circuits) ; Alkali metal ; Ligand (biochemistry) ; Crystallography ; Nanotechnology ; Inorganic chemistry ; Combinatorics ; Computer science ; Organic chemistry ; Materials science Nanocluster Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Inorganic Chemistry and Materials
Authors: Caleb Schoenholz | Navid Zobeiry
Source: Composites Part A Applied Science and Manufacturing (article, 2023-10-13)
Field: Materials Science — Materials Chemistry

An Accelerated Process Optimization Method to Minimize Deformations in Composites Using Theory-guided Probabilistic Machine Learning Kriging ; Process (computing) ; Probabilistic logic ; Computer science ; Aerospace ; Gaussian process ; Mathematical optimization ; Characterization (materials science) ; Process optimization ; Statistical learning theory ; Machine learning ; Domain (mathematical analysis) ; Artificial intelligence ; Industrial engineering ; Gaussian ; Support vector machine ; Engineering ; Mathematics ; Materials science Machine Learning in Materials Science ; Injection Molding Process and Properties ; Advanced Multi-Objective Optimization Algorithms
Authors: Emanuel P. Santos | Roberta S. Pugina | Eloísa G. Hilário | Alyson J. A. Carvalho | Carlos Jacinto | Francisco A. M. G. Rego-Filho | Askery Canabarro | Anderson S. L. Gomes | José Maurício A. Caiut | André L. Moura
Source: Sensors and Actuators A Physical (article, 2023-09-18)
Field: Materials Science — Materials Chemistry

Towards accurate real-time luminescence thermometry: An automated machine learning approach Photoluminescence ; Luminescence ; Excited state ; Computer science ; Materials science ; Nanomaterials ; Nanotechnology ; Energy (signal processing) ; Artificial intelligence ; Optoelectronics ; Deconvolution ; Algorithm ; Physics ; Atomic physics Luminescence Properties of Advanced Materials ; Optical properties and cooling technologies in crystalline materials ; Spectroscopy and Laser Applications
Authors: Tarandeep Singh | Neerja Mittal Garg | S. R. S. Iyengar | Vishavpreet Singh
Source: Journal of Food Measurement & Characterization (article, 2023-03-20)
Field: Chemistry — Analytical Chemistry

Near-infrared hyperspectral imaging for determination of protein content in barley samples using convolutional neural network Hyperspectral imaging ; Convolutional neural network ; Mean squared error ; Near-infrared spectroscopy ; Content (measure theory) ; Correlation coefficient ; Pattern recognition (psychology) ; Coefficient of determination ; Artificial intelligence ; Biological system ; Chemistry ; Analytical Chemistry (journal) ; Mathematics ; Computer science ; Statistics ; Chromatography ; Optics ; Physics ; Biology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Meat and Animal Product Quality
Authors: Evan Walter Clark Spotte‐Smith | Orion Cohen | Samuel M. Blau | Jason M. Munro | Ruoxi Yang | Rishabh D. Guha | Hetal D. Patel | Sudarshan Vijay | Patrick Huck | Ryan Kingsbury | Matthew K. Horton | Kristin A. Persson
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

A database of molecular properties integrated in the Materials Project A new infrastructure for computed molecular properties, including a web app and API, is incorporated into the Materials Project, enabling the creation of a database currently containing over 170 000 molecules. Database ; Computer science ; World Wide Web Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Muhammad Sajjad | Surabhi Suresh Nair | Yarjan Abdul Samad | Nirpendra Singh
Source: Scientific Reports (article, 2023-06-05)
Field: Materials Science — Materials Chemistry

Colossal figure of merit and compelling HER catalytic activity of holey graphyne Herein, we have conducted a comprehensive study to uncover the thermal transport properties and hydrogen evolution reaction catalytic activity of recently synthesized holey graphyne. Our findings disclose that holey graphyne has a direct bandgap of 1.00 eV using the HSE06 exchange-correlation functional. The absence of imaginary phonon frequencies in the phonon dispersion ensures its dynamic stability. The formation energy of holey graphyne turns out to be - 8.46 eV/atom, comparable to graphene (- 9.22 eV/atom) and h-BN (- 8.80 eV/atom). At 300 K, the Seebeck coefficient is as high as 700 μV/K at a carrier concentration of 1 × 10<sup>10</sup> cm<sup>-2</sup>. The predicted room temperature lattice thermal conductivity (κ<sub>l</sub>) of 29.3 W/mK is substantially lower than graphene (3000 W/mK) and fourfold smaller than C<sub>3</sub>N (128 W/mK). At around 335 nm thickness, the room temperature κ<sub>l</sub> suppresses by 25%. The calculated p-type figure of merit (ZT) reaches a maximum of 1.50 at 300 K, higher than that of holey graphene (ZT = 1.13), γ-graphyne (ZT = 0.48), and pristine graphene (ZT = 0.55 × 10<sup>-3</sup>). It further scales up to 3.36 at 600 K. Such colossal ZT values make holey graphyne an appealing p-type thermoelectric material. Besides that, holey graphyne is a potential HER catalyst with a low overpotential of 0.20 eV, which further reduces to 0.03 eV at 2% compressive strain. Graphyne ; Graphene ; Materials science ; Phonon ; Thermoelectric effect ; Figure of merit ; Condensed matter physics ; Band gap ; Zigzag ; Seebeck coefficient ; Atom (system on chip) ; Thermal conductivity ; Nanotechnology ; Optoelectronics ; Physics ; Thermodynamics ; Composite material Graphene research and applications ; Thermal properties of materials ; Advanced Thermoelectric Materials and Devices
Authors: Timo Schuett | Patrick Endres | Tobias Standau | Stefan Zechel | Rodrigo Q. Albuquerque | Christian Brütting | Holger Ruckdäschel | Ulrich S. Schubert
Source: Advanced Functional Materials (article, 2023-10-27)
Field: Materials Science — Materials Chemistry

Application of Digital Methods in Polymer Science and Engineering Abstract The development of new polymer materials is an emerging field for more than 100 years. However, it is currently facing major challenges and the application of digital methods can help to develop new processes, discover new materials and, thus, contribute to the challenges of today and the future. Though, the application of digital methods in the field of polymer science is currently very limited, when compared to other classes of materials such as small molecules or inorganic high‐performance materials. Nevertheless, there are already first, very promising approaches. The current review article focuses on the application of these methods in different aspects of polymer research including polymer design, synthesis, and characterization. Furthermore, the digital discovery of polymer engineering is highlighted in detail showing the broad range of potential applications of these methods in polymer science. Finally, future possibilities and opportunities are derived from the current state‐of‐the‐art and perspectives for a potential evolution of polymer science are provided. Nanotechnology ; Polymer ; Characterization (materials science) ; Computer science ; Systems engineering ; Field (mathematics) ; Materials science ; Science and engineering ; Data science ; Management science ; Biochemical engineering ; Engineering ethics ; Engineering Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advanced Polymer Synthesis and Characterization
Authors: Youxun Xu | Enqi Chen | Junwang Tang
Source: Carbon Future (article, 2023-06-19)
Field: Materials Science — Materials Chemistry

Photocatalytic methane conversion to high-value chemicals Methane has a substantial and widespread reserve on Earth. As a very abundant carbon and hydrogen source, as well as an energy vector, upgrading methane to higher-value fuels and chemicals (carbon oxygenates, C<sub>2+</sub> hydrocarbons, et al.) is a promising technology in the supply of energy and chemicals by a low-carbon process. Due to the stable and inert nature of methane, activating and converting the molecule is extremely challenging. Currently, commercial methane conversion technology operates at high temperatures and/or high pressure, suffering from intense energy consumption and high capital investment. Photocatalysis, using photons as the only energy input, can operate at mild temperatures and under atmospheric pressure, which is a promising and green technology for methane conversion to highvalue products. In this review, fundamental understandings of photocatalytic methane activation and product yield involving different oxidants are discussed. Then recent advances in photocatalysts for methane conversion to hydrocarbons and oxygenates are detailed, including the relevant reaction mechanism and reaction pathways. Finally, the challenges and perspectives for photocatalytic methane conversion will be discussed based on the current progress and fundamental understanding. Methane ; Oxygenate ; Photocatalysis ; Carbon fibers ; Environmental science ; Materials science ; Chemistry ; Catalysis ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Catalysis and Oxidation Reactions
Authors: Ayomide Adeola Sijuade | Vincent Obiozo Eze | Natalie Arnett | Okenwa I. Okoli
Source: Nanotechnology (review, 2023-03-17)
Field: Materials Science — Materials Chemistry

Vanadium MXenes materials for next-generation energy storage devices Batteries and supercapacitors have emerged as promising candidates for next-generation energy storage technologies. The rapid development of new two-dimensional (2D) electrode materials indicates a new era in energy storage devices. MXenes are a new type of layered 2D transition metal carbides, nitrides, or carbonitrides that have drawn much attention because of their excellent electrical conductivity, electrochemical and hydrophilic properties, large surface area, and attractive topological structure. This review focuses on various synthesis methods to prepare vanadium carbide MXenes with and without etchants like hydrofluoric acid, lithium fluoride, and hydrochloric acid to remove the 'A' layers of the MAX phase. The goal is to demonstrate the utilization of a less toxic etching method to achieve MXenes of comparable properties to those prepared by traditional methods. The influence of intercalation on the effect of high interlayer spacing between the MXene layers and the performance of MXenes as supercapacitor and battery electrodes is also addressed in this review. Lastly, the gaps in the current knowledge for vanadium carbide MXenes in synthesis, scalability, and utilization in more energy storage devices were discussed. MXenes ; Materials science ; Vanadium ; Energy storage ; Engineering physics ; Energy (signal processing) ; Systems engineering ; Nanotechnology ; Metallurgy ; Engineering ; Thermodynamics MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Advanced Memory and Neural Computing
Authors: Wojciech Zając | Agnieszka Różycka | Anita Trenczek-Zając
Source: Inorganic Chemistry (article, 2023-06-29)
Field: Materials Science — Materials Chemistry

Rational Design of the Electronic Structure of CdS Nanopowders In this study, various techniques, such as energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Raman spectroscopy, and spectrophotometry, were used to analyze the properties of nanometric CdS particles synthesized with varying precursor concentrations. EDX analysis revealed the nonstoichiometric composition manifested by an increase in the Cd/S ratio from 1.02 up to 1.43 with increasing precursor concentration. The growth of lattice parameters and unit cell volume accompanying preferential crystallization of the hexagonal phase along with an increasing Cd/S ratio was confirmed by XRD analysis. This indicated the presence of interstitial cadmium in nonstoichiometric Cd<sub>1+<i>x</i></sub>S. The formation of shallow Cd<sub>i</sub> donor levels below the bottom edge of the conduction band impacts the bang-gap energy; a decrease from 2.56 to 2.21 eV along with increasing nonstoichiometry was observed. This is accompanied by a widening of the range of absorption of light, which creates conditions that can lead to an increase in the efficiency of redox reactions in photochemical processes. Chemistry ; Raman spectroscopy ; Band gap ; Crystallization ; Spectroscopy ; Conduction band ; Hexagonal phase ; Analytical Chemistry (journal) ; Hexagonal crystal system ; Absorption spectroscopy ; Diffraction ; Crystallography ; Optoelectronics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Advanced Semiconductor Detectors and Materials
Authors: Naixin Kang | Changlong Wang | Didier Astruc
Source: Chemistry (article, 2023-04-13)
Field: Materials Science — Materials Chemistry

Hydrogen Evolution upon Ammonia Borane Solvolysis: Comparison between the Hydrolysis and Methanolysis Reactions Hydrogen (H2) production is a key challenge for green carbon-free sustainable energy. Among the H2 evolution methods from H-rich materials, ammonia borane (AB) solvolysis stands as a privileged source under ambient and sub-ambient conditions given its stability, non-toxicity, and solubility in protic solvents, provided suitable and optimized nanocatalysts are used. In this paper dedicated to Prof. Avelino Corma, we comparatively review AB hydrolysis and alcoholysis (mostly methanolysis) in terms of nanocatalyst performances and discuss the advantages and inconveniences of these two AB solvolysis methods including AB regeneration. Solvolysis ; Ammonia borane ; Chemistry ; Hydrolysis ; Ammonia ; Borane ; Hydrogen ; Nanomaterial-based catalyst ; Hydrogen production ; Organic chemistry ; Catalysis Hydrogen Storage and Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Boron Compounds in Chemistry
Authors: Cristina Artini | Giovanni Pennelli | Patrizio Graziosi | Zhen Li | Neophytos Neophytou | Claudio Melis | Luciano Colombo | Eleonora Isotta | Ketan Lohani | Paolo Scardi | Alberto Castellero | Marcello Baricco | Mauro Palumbo | Silvia Casassa | Lorenzo Maschio | Marcella Pani | Giovanna Latronico | Paolo Mele | Francesca Di Benedetto | Gaetano Contento | M.F. De Riccardis | R. Fucci | Barbara Palazzo | A. Rizzo | Valeria Demontis | Domenic Prete | Muhammad Isram | Francesco Rossella | A. Ferrario | A. Miozzo | Stefano Boldrini | Elisabetta Dimaggio | Marcello Franzini | Simone Galliano | Claudia Barolo | Saeed Mardi | Andrea Reale | Bruno Lorenzi | Dario Narducci | Vanira Trifiletti | Silvia Milita | A. Bellucci | D.M. Trucchi
Source: Nanotechnology (review, 2023-04-05)
Field: Materials Science — Materials Chemistry

Roadmap on thermoelectricity The increasing energy demand and the ever more pressing need for clean technologies of energy conversion pose one of the most urgent and complicated issues of our age. Thermoelectricity, namely the direct conversion of waste heat into electricity, is a promising technique based on a long-standing physical phenomenon, which still has not fully developed its potential, mainly due to the low efficiency of the process. In order to improve the thermoelectric performance, a huge effort is being made by physicists, materials scientists and engineers, with the primary aims of better understanding the fundamental issues ruling the improvement of the thermoelectric figure of merit, and finally building the most efficient thermoelectric devices. In this Roadmap an overview is given about the most recent experimental and computational results obtained within the Italian research community on the optimization of composition and morphology of some thermoelectric materials, as well as on the design of thermoelectric and hybrid thermoelectric/photovoltaic devices. Thermoelectric effect ; Thermoelectric materials ; Electricity ; Materials science ; Engineering physics ; Photovoltaic system ; Process (computing) ; Thermoelectric generator ; Figure of merit ; Energy transformation ; Process engineering ; Mechanical engineering ; Computer science ; Electrical engineering ; Engineering ; Optoelectronics ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Heusler alloys: electronic and magnetic properties
Authors: Yuki Hayashi | Shuichi Suzuki | Takanori Suzuki | Yusuke Ishigaki
Source: Journal of the American Chemical Society (article, 2023-01-06)
Field: Chemistry — Organic Chemistry

Dibenzotropylium-Capped Orthogonal Geometry Enabling Isolation and Examination of a Series of Hydrocarbons with Multiple 14π-Aromatic Units A series of six dications composed of pure hydrocarbons with one to six non-substituted 9,10-anthrylene units end-capped with two dibenzotropyliums were designed and synthesized to elucidate the electronic properties of huge oligo(9,10-anthrylene) backbones. Their structures were successfully determined by X-ray analyses even in the case of eight planar 14π-electron units, revealing that all dications adopt almost orthogonally twisted structures between neighboring units. Spectroscopic and voltammetric analyses show that neither the significant overlap of orbitals nor the delocalization of electrons between 14π-electron units occurs due to the orthogonally twisted geometry even in solution. As a result, sequential oxidation processes were observed with the reversible formation of multivalent cations with the release of the same number of electrons as the number of anthrylene units. Upon two-electron reduction, a closed-shell butterfly-shaped form was obtained from the dication containing one anthrylene unit, whereas open-shell twisted biradicals were isolated as stable entities in the cases of derivatives containing three to six anthrylene units. Notably, from the derivative with two anthrylene units, a metastable open-shell isomer was obtained quantitatively and underwent slow thermal conversion to the most stable closed-shell isomer (<i>E</i><sub>a</sub> = 23.1 kcal mol<sup>-1</sup>). There is a drastic change in oxidation potentials between two neutral species (Δ<i>E</i> = 1.32 V in CH<sub>2</sub>Cl<sub>2</sub>). Since the present dications were regenerated upon oxidation of the isolated reduction products, these systems may contribute to the development of advanced response systems capable of switching color, magnetic properties, and oxidative properties by using a "cation-capped orthogonal geometry". Chemistry ; Dication ; Delocalized electron ; Electron counting ; Open shell ; Electron ; Metastability ; Redox ; Shell (structure) ; Crystallography ; Atomic orbital ; Molecule ; Inorganic chemistry ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Surface Chemistry and Catalysis ; Porphyrin and Phthalocyanine Chemistry
Authors: Yunfeng Chao | Yan Han | Zhiqi Chen | Dewei Chu | Qun Xu | Gordon G. Wallace | Caiyun Wang
Source: Advanced Science (article, 2023-12-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiscale Structural Design of 2D Nanomaterials‐based Flexible Electrodes for Wearable Energy Storage Applications 2D nanomaterials play a critical role in realizing high-performance flexible electrodes for wearable energy storge devices, owing to their merits of large surface area, high conductivity and high strength. The electrode is a complex system and the performance is determined by multiple and interrelated factors including the intrinsic properties of materials and the structures at different scales from macroscale to atomic scale. Multiscale design strategies have been developed to engineer the structures to exploit full potential and mitigate drawbacks of 2D materials. Analyzing the design strategies and understanding the working mechanisms are essential to facilitate the integration and harvest the synergistic effects. This review summarizes the multiscale design strategies from macroscale down to micro/nano-scale structures and atomic-scale structures for developing 2D nanomaterials-based flexible electrodes. It starts with brief introduction of 2D nanomaterials, followed by analysis of structural design strategies at different scales focusing on the elucidation of structure-property relationship, and ends with the presentation of challenges and future prospects. This review highlights the importance of integrating multiscale design strategies. Finding from this review may deepen the understanding of electrode performance and provide valuable guidelines for designing 2D nanomaterials-based flexible electrodes. Nanomaterials ; Nanotechnology ; Wearable computer ; Computer science ; Wearable technology ; Exploit ; Energy storage ; Materials science ; Electrode ; Embedded system ; Physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advanced battery technologies research