jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sayam Singla | Sajid Mannan | Mohd Zaki | N. M. Anoop Krishnan
Source: Journal of Physics Materials (article, 2023-03-23)
Field: Materials Science — Materials Chemistry

Accelerated design of chalcogenide glasses through interpretable machine learning for composition–property relationships Abstract Chalcogenide glasses (ChGs) possess various outstanding properties enabling essential applications, such as optical discs, infrared cameras, and thermal imaging systems. Despite their ubiquitous usage, these materials’ composition–property relationships remain poorly understood, impeding the pace of their discovery. Here, we use a large experimental dataset comprising ∼24 000 glass compositions made of 51 distinct elements from the periodic table to develop machine learning (ML) models for predicting 12 properties, namely, annealing point, bulk modulus, density, Vickers hardness, Littleton point, Young’s modulus, shear modulus, softening point, thermal expansion coefficient, glass transition temperature, liquidus temperature, and refractive index. These models are the largest regarding the compositional space and the number of properties covered for ChGs. Further, we use Shapley additive explanations, a game theory-based algorithm, to explain the properties’ compositional control by quantifying each element’s role toward model predictions. This work provides a powerful tool for interpreting the model’s prediction and designing new ChG compositions with targeted properties. Finally, using the trained ML models, we develop several glass-selection charts that can potentially aid in the rational design of novel ChGs for various applications. Chalcogenide ; Shear modulus ; Thermal expansion ; Refractive index ; Materials science ; Softening point ; Computer science ; Machine learning ; Composite material Phase-change materials and chalcogenides ; Glass properties and applications ; Pigment Synthesis and Properties
Authors: Yi‐Ting Tsai | Yu-Kai Huang | Zhen-Feng Jiang | Yuan Yao | Pei‐Hsuan Lo | Yu‐Chiang Chao | Bi‐Hsuan Lin | Chun Che Lin
Source: ACS Materials Letters (article, 2023-02-02)
Field: Materials Science — Materials Chemistry

Cation Substitution-Induced Partial Inversion to Pervade Short-Wave Infrared Light for Improving the Accuracy of Artificial Intelligence Image Recognition System Short-wave infrared (SWIR) light is suitable for image recognition and biomedical applications due to the ability to perform unique absorption of material components. In this study, the partial inversion of a spinel structure was modified through cation substitution to induce an inverse behavior and charge variation. For MgGa2O4, the substitution of Ga3+ with Sn4+ expanded lattice parameters (a, b, c, and V), and Mg2+ was used to achieve charge balance. When the concentration of Sn increased, the T2g vibrational mode exhibited a significant decline at 638 cm–1, which was ascribed to GaO4, and another retentive T2g vibrational mode at 542 cm–1 was ascribed to MgO4. This demonstrated that MgGa2O4 was a local structure with partial inversion. The clusters of (Ga/MgO4–MgO4) from y = 0.5 to 0.7 revealed a disordered broadband signal in the same Raman shift, and octahedral sites retained their ordering structure. The local structure induced Ni2+/3+ to coexist and transform into pure Ni2+ at octahedral sites through increasing Sn concentration. The time-resolved photoluminescence and emission spectrum revealed high energy transfer efficiency (>90%). The long SWIR emission achieved through Sn substitution enabled the fabrication of an SWIR light-emitting diode device; this device, along with a two-dimensional convolutional neural network, increased the accuracy of an artificial intelligence-based image recognition system from 72.2% to 94.4%. This study promotes research on sequences for inverse tetrahedral sites such as Mg, Al, Ga, In, and other transition metals in spinel structures. In addition, the applicability of artificial intelligence to complete everyday tasks was demonstrated. Photoluminescence ; Spinel ; Infrared ; Raman spectroscopy ; Octahedron ; Materials science ; Optoelectronics ; Analytical Chemistry (journal) ; Chemistry ; Crystal structure ; Optics ; Crystallography ; Physics Luminescence Properties of Advanced Materials ; Ga2O3 and related materials ; Microwave Dielectric Ceramics Synthesis
Authors: Ken Sakaushi | Watcharaporn Hoisang | Ryo Tamura
Source: ACS Central Science (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

Human–Machine Collaboration for Accelerated Discovery of Promising Oxygen Evolution Electrocatalysts with On-Demand Elements A drastically efficient method for identifying electrocatalysts with desirable functionality is a pressing necessity for making a breakthrough in advanced water-electrolyzers toward large-scale green hydrogen production and addressing the significant challenge of carbon neutrality. Despite extensive investigations over the last several centuries, it remains a time-consuming task to identify even one promising affordable electrocatalyst without platinum-group-metal (PGM) for one electrochemical reaction due to its great complexities, particularly for the key anode reaction in the water-electrolyzer of the oxygen evolution reaction (OER). In this study, we demonstrate that a human-machine collaboration based on stepwise-evolving artificial intelligence (se-AI) can significantly shorten the development period of PGM-free multimetal OER electrocatalysts with performance beyond a PGM of RuO<sub>2</sub>. We were able to reach optimized materials only after 2% experimental trials of the entire candidate pool. The best PGM-free electrocatalyst discovered exhibited excellent activity comparable to RuO<sub>2</sub> and, surprisingly, also demonstrated superior stability with a high current density of up to 1000 mA/cm<sup>2</sup> at even pH 9.2, which condition is a thermodynamically challenging for typical PGM-free materials. This work illustrates that human's material discovery can be significantly accelerated through collaboration with AI. Electrocatalyst ; Oxygen evolution ; Anode ; Electrolysis ; Electrolysis of water ; Nanotechnology ; Computer science ; Electrochemistry ; Materials science ; Biochemical engineering ; Process engineering ; Chemistry ; Electrode ; Engineering ; Electrolyte Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Advanced Photocatalysis Techniques
Authors: Elena Pérez‐Mayoral | Marina Godino Ojer | Márcia Ventura | Inês Matos
Source: Nanomaterials (review, 2023-07-05)
Field: Chemistry — Organic Chemistry

New Insights into N-Doped Porous Carbons as Both Heterogeneous Catalysts and Catalyst Supports: Opportunities for the Catalytic Synthesis of Valuable Compounds Among the vast class of porous carbon materials, <i>N</i>-doped porous carbons have emerged as promising materials in catalysis due to their unique properties. The introduction of nitrogen into the carbonaceous matrix can lead to the creation of new sites on the carbon surface, often associated with pyridinic or pyrrolic nitrogen functionalities, which can facilitate various catalytic reactions with increased selectivity. Furthermore, the presence of N dopants exerts a significant influence on the properties of the supported metal or metal oxide nanoparticles, including the metal dispersion, interactions between the metal and support, and stability of the metal nanoparticles. These effects play a crucial role in enhancing the catalytic performance of the <i>N</i>-doped carbon-supported catalysts. Thus, <i>N</i>-doped carbons and metals supported on <i>N</i>-doped carbons have been revealed to be interesting heterogeneous catalysts for relevant synthesis processes of valuable compounds. This review presents a concise overview of various methods employed to produce <i>N</i>-doped porous carbons with distinct structures, starting from diverse precursors, and showcases their potential in various catalytic processes, particularly in fine chemical synthesis. Catalysis ; Materials science ; Carbon fibers ; Dopant ; Metal ; Nanoparticle ; Heterogeneous catalysis ; Chemical engineering ; Dispersion (optics) ; Doping ; Porosity ; Oxide ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Composite number ; Composite material ; Metallurgy Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Cuihua An | DiDi Dong | Shuai Wu | Lingxiao Gao | Xiaohong Chen | Penggang Jiao | Qibo Deng | Junsheng Li | Ning Hu
Source: Chemistry - An Asian Journal (review, 2023-06-14)
Field: Materials Science — Materials Chemistry

MXene‐based Materials for Water Splitting: Synthesis and Modification With abundant metal site and tunable electronic structure, MXene is considered as a promising electrocatalyst for the conversion of energy molecules. In this review, the latest research progress on inexpensive MXene-based catalysts for water electrolysis is summarized. Typical preparation and modification methods and their advantages and disadvantages are briefly discussed, with a focus on the regulation and design of the surface interface electronic states, which improve the electrocatalytic performance of MXene-based materials. The main strategies for the electronic state modification include end-group modification, heteroatom doping, and heterostructure construction. Some limitations of MXene-based materials, which should be considered in the rational design of advanced MXene-based electrocatalyst, are also discussed. Finally, prospects for the rational design of Mxene-based electrocatalysts is proposed. Electrocatalyst ; Rational design ; Heteroatom ; Nanotechnology ; Materials science ; Surface modification ; Electrolysis ; Design elements and principles ; Heterojunction ; Computer science ; Chemistry ; Chemical engineering ; Engineering ; Electrochemistry ; Electrode ; Physical chemistry ; Optoelectronics MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Advanced Memory and Neural Computing
Authors: Binyan Liu | Shu‐Hua Zhang | Ming Li | Yu Wang | Dajiang Mei
Source: Membranes (review, 2023-08-24)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Framework/Polyvinyl Alcohol Composite Films for Multiple Applications Prepared by Different Methods The incorporation of different functional fillers has been widely used to improve the properties of polymeric materials. The polyhydroxy structure of PVA with excellent film-forming ability can be easily combined with organic/inorganic multifunctional compounds, and such an interesting combining phenomenon can create a variety of functional materials in the field of materials science. The composite membrane material obtained by combining MOF material with high porosity, specific surface area, and adjustable structure with PVA, a non-toxic and low-cost polymer material with good solubility and biodegradability, can combine the processability of PVA with the excellent performance of porous filler MOFs, solving the problem that the poor machinability of MOFs and the difficulty of recycling limit the practical application of powdered MOFs and improving the physicochemical properties of PVA, maximizing the advantages of the material to develop a wider range of applications. Firstly, we systematically summarize the preparation of MOF/PVA composite membrane materials using solution casting, electrostatic spinning, and other different methods for such excellent properties, in addition to discussing in detail the various applications of MOF/PVA composite membranes in water treatment, sensing, air purification, separation, antibacterials, and so on. Finally, we conclude with a discussion of the difficulties that need to be overcome during the film formation process to affect the performance of the composite film and offer encouraging solutions. Materials science ; Polyvinyl alcohol ; Composite number ; Casting ; Porosity ; Polymer ; Composite material ; Membrane ; Vinyl alcohol ; Chemical engineering ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; MXene and MAX Phase Materials ; Membrane Separation Technologies
Authors: Sheng‐Nan Li | Jia‐Lin Pan | Yan‐Jun Yu | Feng Zhao | Ya‐Kun Wang | Liang‐Sheng Liao
Source: Nanomaterials (review, 2023-05-22)
Field: Materials Science — Materials Chemistry

Advances in Solution-Processed Blue Quantum Dot Light-Emitting Diodes Quantum dot light-emitting diodes (QLEDs) have been identified as a next-generation display technology owing to their low-cost manufacturing, wide color gamut, and electrically driven self-emission properties. However, the efficiency and stability of blue QLEDs still pose a significant challenge, limiting their production and potential application. This review aims to analyse the factors leading to the failure of blue QLEDs and presents a roadmap to accelerate their development based on the progress made in the synthesis of II-VI (CdSe, ZnSe) quantum dots (QDs), III-V (InP) QDs, carbon dots, and perovskite QDs. The proposed analysis will include discussions on material synthesis, core-shell structures, ligand interactions, and device fabrication, providing a comprehensive overview of these materials and their development. Quantum dot ; Light-emitting diode ; Diode ; Materials science ; Limiting ; Fabrication ; Optoelectronics ; Gamut ; Perovskite (structure) ; Nanotechnology ; Computer science ; Chemistry ; Engineering Quantum Dots Synthesis And Properties ; Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications
Authors: Aníbal Alviz-Meza | Juan Orozco-Agamez | Diana Carolina Parada Quinayá | Antistio Alvíz‐Amador
Source: ChemEngineering (article, 2023-01-05)
Field: Materials Science — Materials Chemistry

Bibliometric Analysis of Fourth Industrial Revolution Applied to Material Sciences Based on Web of Science and Scopus Databases from 2017 to 2021 Material science is a broad discipline focused on subjects such as metals, ceramics, polymers, electronics, and composite materials. Each of these fields covers areas associated with designing, synthesizing, and manufacturing, materials. These are tasks in which the use of technology may constitute paramount importance, reducing cost and time to develop new materials and substituting try-and-error standard procedures. This study aimed to analyze, quantify and map the scientific production of research on the fourth industrial revolution linked to material science studies in Scopus and Web of Science databases from 2017 to 2021. For this bibliometric analysis, the Biblioshiny software from RStudio was employed to categorize and evaluate the contribution of authors, countries, institutions, and journals. VOSviewer was used to visualize their collaboration networks. As a result, we found that artificial intelligence represents a hotspot technology used in material science, which has become usual in molecular simulations and manufacturing industries. Recent studies aim to provide possible avenues in the discovery and design of new high-entropy alloys as well as to detect and classify corrosion in the industrial sector. This bibliometric analysis releases an updated perspective on the implementations of technologies in material science as a possible guideline for future worldwide research. Scopus ; Web of science ; Computer science ; Data science ; Categorization ; Bibliometrics ; World Wide Web ; Artificial intelligence ; MEDLINE ; Political science Machine Learning in Materials Science ; Additive Manufacturing Materials and Processes ; High Entropy Alloys Studies
Authors: Wenting Cai | Mengmeng Zhang | Luís Echegoyen | Xing Lü
Source: Fundamental Research (review, 2023-12-29)
Field: Chemistry — Organic Chemistry

Recent advances in endohedral metallofullerenes Fullerenes are a collection of closed polycyclic polymers consisting exclusively of carbon atoms. Recent remarkable advancements in the fabrication of metal-fullerene nanocatalysts and polymeric fullerene layers have significantly expanded the potential applications of fullerenes in various domains, including electrocatalysis, transistors, energy storage devices, and superconductors. Notably, the interior of fullerenes provides an optimal environment for stabilizing a diverse range of metal ions or clusters through electron transfer, resulting in the formation of a novel class of hybrid molecules referred to as endohedral metallofullerenes (EMFs). The utilization of advanced synthetic methodologies and the progress achieved in separation techniques have played a pivotal role in expanding the diversity of the encapsulated metal constituents, consequently leading to distinctive structural, electronic, and physicochemical properties of novel EMFs that surpass conventional ones. Intriguing phenomena, including regioselective dimerization between EMFs, direct metal-metal bonding, and non-classical cage preferences, have been unveiled, offering valuable insights into the coordination interactions between metallic species and carbon. Of particular importance, the recent achievements in the comprehensive characterization of EMFs based on transition metals and actinide metals have generated a particular interest in the exploration of new metal clusters possessing long-desired bonding features within the realm of coordination chemistry. These clusters exhibit a remarkable affinity for coordinating with non-metal atoms such as carbon, nitrogen, oxygen, and sulfur, thus making them highly intriguing subjects of systematic investigations focusing on their electronic structures and physicochemical properties, ultimately leading to a deeper comprehension of their unparalleled bonding characteristics. Moreover, the versatility conferred by the encapsulated species endows EMFs with multifunctional properties, thereby unveiling potential applications in various fields including biomedicine, single-molecule magnets, and electronic devices. Fullerene ; Endohedral fullerene ; Nanotechnology ; Metallofullerene ; Materials science ; Carbon fibers ; Polyoxometalate ; Chemical physics ; Chemistry ; Composite number ; Catalysis ; Organic chemistry Fullerene Chemistry and Applications ; Graphene research and applications ; Diamond and Carbon-based Materials Research
Authors: Dan Su | Hao Zhang | Jiawei Zhang | Yingna Zhao
Source: Molecules (review, 2023-08-28)
Field: Materials Science — Materials Chemistry

Design and Synthesis Strategy of MXenes-Based Anode Materials for Sodium-Ion Batteries and Progress of First-Principles Research MXenes-based materials are considered to be one of the most promising electrode materials in the field of sodium-ion batteries due to their excellent flexibility, high conductivity and tuneable surface functional groups. However, MXenes often have severe self-agglomeration, low capacity and unsatisfactory durability, which affects their practical value. The design and synthesis of advanced heterostructures with advanced chemical structures and excellent electrochemical performance for sodium-ion batteries have been widely studied and developed in the field of energy storage devices. In this review, the design and synthesis strategies of MXenes-based sodium-ion battery anode materials and the influence of various synthesis strategies on the structure and properties of MXenes-based materials are comprehensively summarized. Then, the first-principles research progress of MXenes-based sodium-ion battery anode materials is summarized, and the relationship between the storage mechanism and structure of sodium-ion batteries and the electrochemical performance is revealed. Finally, the key challenges and future research directions of the current design and synthesis strategies and first principles of these MXenes-based sodium-ion battery anode materials are introduced. MXenes ; Anode ; Battery (electricity) ; Sodium-ion battery ; Materials science ; Nanotechnology ; Energy storage ; Electrochemistry ; Electrode ; Chemistry ; Faraday efficiency MXene and MAX Phase Materials ; Advancements in Battery Materials ; 2D Materials and Applications
Authors: Amy Laturski | Joshua R. Gaffen | Paul Demay‐Drouhard | Christopher B. Caputo | Thomas Baumgartner
Source: Precision Chemistry (article, 2023-02-09)
Field: Chemistry — Organic Chemistry

Probing the Impact of Solvent on the Strength of Lewis Acids via Fluorescent Lewis Adducts Various methods have been developed to measure the strength of a Lewis acid. A major challenge for these measurements lies in the complexity that arises from variable solvent interactions and perturbations of Lewis acids as their reaction environment changes. Herein, we investigate the impact of solvent effects on Lewis acids for the first time as measured by the fluorescent Lewis adduct (FLA) method. The binding of a Lewis acid in various solvents reveals a measurable dichotomy between both polarity and donor ability of the solvent. While not strictly separable, we observe that the influence of solvent polarity on Lewis acid unit (LAU) values is distinctly opposite to the influence of donor ability. This dichotomy was confirmed by titration data, illustrating that solvation effects can be appropriately and precisely gauged by the FLA method. Lewis acids and bases ; Chemistry ; Adduct ; Solvent ; Solvation ; Fluorescence ; Titration ; Polarity (international relations) ; Affinities ; Implicit solvation ; Computational chemistry ; Organic chemistry ; Stereochemistry ; Catalysis ; Biochemistry Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Conducting polymers and applications
Authors: Bartholomew Richard | C. Shahana | Raju Vivek | Amarendar Reddy M | P. Abdul Rasheed
Source: Nanoscale (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Acoustic platforms meet MXenes – a new paradigm shift in the palette of biomedical applications The wide applicability of acoustics in the life of mankind spread over health, energy, environment, and others. These acoustic technologies rely on the properties of the materials with which they are made of. However, traditional devices have failed to develop into low-cost, portable devices and need to overcome issues like sensitivity, tunability, and applicability in biological <i>in vivo</i> studies. Nanomaterials, especially 2D materials, have already been proven to produce high optical contrast in photoacoustic applications. One such wonder kid in the materials family is MXenes, which are transition metal carbides, that are nowadays flourishing in the materials world. Recently, it has been demonstrated that MXene nanosheets and quantum dots can be synthesized by acoustic excitations. In addition, MXene can be used as a mechanical sensing material for building piezoresistive sensors to realize sound detection as it produces a sensitive response to pressure and vibration. It has also been demonstrated that MXene nanosheets show high photothermal conversion capability, which can be utilized in cancer treatment and photoacoustic imaging (PAI). In this review, we have rendered the role of acoustics in the palette of MXene, including acoustic synthetic strategies of MXenes, applications such as acoustic sensors, PAI, thermoacoustic devices, sonodynamic therapy, artificial ear drum, and others. The review also discusses the challenges and future prospects of using MXene in acoustic platforms in detail. To the best of our knowledge, this is the first review combining acoustic science in MXene research. MXenes ; Palette (painting) ; Paradigm shift ; Computer science ; Photoacoustic imaging in biomedicine ; Acoustics ; Materials science ; Nanotechnology ; Physics ; Optics MXene and MAX Phase Materials ; Nanoplatforms for cancer theranostics ; Extracellular vesicles in disease