jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aurelian John‐Herpin | Andreas Tittl | Lucca Kühner | Felix Richter | Steven H. Huang | Gennady Shvets | Sang‐Hyun Oh | Hatice Altug
Source: Advanced Materials (review, 2022-05-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurface‐Enhanced Infrared Spectroscopy: An Abundance of Materials and Functionalities Infrared spectroscopy provides unique information on the composition and dynamics of biochemical systems by resolving the characteristic absorption fingerprints of their constituent molecules. Based on this inherent chemical specificity and the capability for label-free, noninvasive, and real-time detection, infrared spectroscopy approaches have unlocked a plethora of breakthrough applications for fields ranging from environmental monitoring and defense to chemical analysis and medical diagnostics. Nanophotonics has played a crucial role for pushing the sensitivity limits of traditional far-field spectroscopy by using resonant nanostructures to focus the incident light into nanoscale hot-spots of the electromagnetic field, greatly enhancing light-matter interaction. Metasurfaces composed of regular arrangements of such resonators further increase the design space for tailoring this nanoscale light control both spectrally and spatially, which has established them as an invaluable toolkit for surface-enhanced spectroscopy. Starting from the fundamental concepts of metasurface-enhanced infrared spectroscopy, a broad palette of resonator geometries, materials, and arrangements for realizing highly sensitive metadevices is showcased, with a special focus on emerging systems such as phononic and 2D van der Waals materials, and integration with waveguides for lab-on-a-chip devices. Furthermore, advanced sensor functionalities of metasurface-based infrared spectroscopy, including multiresonance, tunability, dielectrophoresis, live cell sensing, and machine-learning-aided analysis are highlighted. Materials science ; Infrared spectroscopy ; Spectroscopy ; Infrared ; Abundance (ecology) ; Nanotechnology ; Optoelectronics ; Optics ; Organic chemistry ; Physics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: S.K. Burley | Helen M. Berman | José M. Duarte | Zukang Feng | Justin W. Flatt | Brian P. Hudson | Robert Lowe | Ezra Peisach | Dennis W. Piehl | Yana Rose | Andrej Săli | Monica Sekharan | Chenghua Shao | Brinda Vallat | Maria Voigt | John Westbrook | Jasmine Young | Christine Zardecki
Source: Biomolecules (review, 2022-10-04)
Field: Materials Science — Materials Chemistry

Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), funded by the United States National Science Foundation, National Institutes of Health, and Department of Energy, supports structural biologists and Protein Data Bank (PDB) data users around the world. The RCSB PDB, a founding member of the Worldwide Protein Data Bank (wwPDB) partnership, serves as the US data center for the global PDB archive housing experimentally-determined three-dimensional (3D) structure data for biological macromolecules. As the wwPDB-designated Archive Keeper, RCSB PDB is also responsible for the security of PDB data and weekly update of the archive. RCSB PDB serves tens of thousands of data depositors (using macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro-electron diffraction) annually working on all permanently inhabited continents. RCSB PDB makes PDB data available from its research-focused web portal at no charge and without usage restrictions to many millions of PDB data consumers around the globe. It also provides educators, students, and the general public with an introduction to the PDB and related training materials through its outreach and education-focused web portal. This review article describes growth of the PDB, examines evolution of experimental methods for structure determination viewed through the lens of the PDB archive, and provides a detailed accounting of PDB archival holdings and their utilization by researchers, educators, and students worldwide. Protein Data Bank (RCSB PDB) ; Protein Data Bank ; Collaboratory ; Structural bioinformatics ; Data curation ; World Wide Web ; Computer science ; Chemistry ; Protein structure ; Biochemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Genetics, Bioinformatics, and Biomedical Research
Authors: Pengcheng Xu | Huimin Chen | Minjie Li | Wencong Lu
Source: Advanced Theory and Simulations (article, 2022-02-12)
Field: Materials Science — Materials Chemistry

New Opportunity: Machine Learning for Polymer Materials Design and Discovery Abstract Under the guidance of the material genome initiative (MGI), the use of data‐driven methods to discover new materials has become an innovation of materials science. The polymer materials have been one of the most important parts in materials science for the excellent physical and chemical properties as well as corresponding complex structures. Machine learning, as the core of data‐driven methods, has taken an important place in polymer materials design and discovery. In this review, the authors have introduced the applications of machine learning in the design and discovery of polymer materials. The development tendency of published papers about machine learning in polymer materials, the commonly used algorithms, the polymer descriptors, the workflow of machine learning in polymer materials, and recent progresses of machine learning in materials are summarized. Then, the detail of how to use machine learning to assist design and discovery of polymer materials is fully discussed combined with two cases. Finally, the opportunities and challenges on the future development prospects of machine learning in the field of polymer materials are proposed. Workflow ; Computer science ; Molecular machine ; Polymer ; Artificial intelligence ; Machine learning ; Nanotechnology ; Materials science ; Database Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Polymer Synthesis and Characterization
Authors: Luca Pasquini | Kouji Sakaki | Etsuo Akiba | Mark D. Allendorf | Ebert Alvares | J.R. Ares | Dotan Babai | Marcello Baricco | José M. Bellosta von Colbe | M. Bereznitsky | Craig E. Buckley | Young Whan Cho | Fermín Cuevas | Patricia de Rango | Erika Michela Dematteis | R.V. Denys | Martin Dornheim | J.F. Fernandez | Arif Hariyadi | Bjørn C. Hauback | Tae Wook Heo | Michael Hirscher | Terry D. Humphries | Jacques Huot | I. Jacob | Torben R. Jensen | Paul Jerabek | ShinYoung Kang | Nathan Keilbart | Hyunjeong Kim | M. Latroche | Fabrice Leardini | Haiwen Li | Sanliang Ling | Mykhaylo Lototskyy | Ryan Gotchy Mullen | Shin‐ichi Orimo | Mark Paskevicius | Claudio Pistidda | Marek Polański | Julián Puszkiel | Eugen Rabkin | Martin Sahlberg | Sabrina Sartori | Archa Santhosh | Toyoto Sato | Roni Z. Shneck | Magnus H. Sørby | Yuanyuan Shang | Vitalie Stavila | Jin‐Yoo Suh | Suwarno Suwarno | Thi Thu Le | Liwen F. Wan | C. J. Webb | Matthew Witman | Chubin Wan | Brandon C. Wood | V.A. Yartys
Source: Progress in Energy (article, 2022-06-08)
Field: Materials Science — Materials Chemistry

Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties Abstract Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks to their ability to absorb and desorb hydrogen in a reversible way with a proper tuning of pressure and temperature conditions. Therefore, they are expected to play an important role in the clean energy transition and in the deployment of hydrogen as an efficient energy vector. This review, by experts of Task 40 ‘Energy Storage and Conversion based on Hydrogen’ of the Hydrogen Technology Collaboration Programme of the International Energy Agency, reports on the latest activities of the working group ‘Magnesium- and Intermetallic alloys-based Hydrides for Energy Storage’. The following topics are covered by the review: multiscale modelling of hydrides and hydrogen sorption mechanisms; synthesis and processing techniques; catalysts for hydrogen sorption in Mg; Mg-based nanostructures and new compounds; hydrides based on intermetallic TiFe alloys, high entropy alloys, Laves phases, and Pd-containing alloys. Finally, an outlook is presented on current worldwide investments and future research directions for hydrogen-based energy storage. Hydrogen storage ; Intermetallic ; Materials science ; Hydrogen ; Magnesium ; Energy storage ; Hydrogen fuel ; Sorption ; Energy carrier ; Renewable energy ; Chemical engineering ; Metallurgy ; Thermodynamics ; Alloy ; Chemistry ; Physical chemistry ; Engineering ; Physics Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Hybrid Renewable Energy Systems
Authors: Eric Marchezini Mazzer | Mariana-Beatriz R. Silva | Piter Gargarella
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Revisiting Cu-based shape memory alloys: Recent developments and new perspectives Abstract Cu-based shape memory alloys belong to one important class of functional alloys, presenting shape memory effect and superelasticity due to their reversible martensitic transformation. Although they have been extensively studied since the middle of the last century, there are still many challenges to be solved. In the last decades, these alloys were extensively studied regarding new compositions, processing routes, phase transformation, mechanical and functional properties. Aspects of the thermoelastic phase transformation have been described using thermodynamic and thermo-mechanical studies, while the role of metallurgical features (such as grain size and morphology, ordering, precipitates and second phases) have been described mainly by phenomenological approach. In this sense this review discusses the advances in the general fundamentals of Cu-based shape memory alloys, the recent developments in processing routes, compositions, and applications in the last years. Graphical abstract Shape-memory alloy ; Pseudoelasticity ; Thermoelastic damping ; Transformation (genetics) ; Diffusionless transformation ; Materials science ; Phase (matter) ; Metallurgy ; Martensite ; Thermodynamics ; Microstructure ; Chemistry ; Physics ; Thermal Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties
Authors: Swapna A. Jaywant | Harshpreet Singh | Khalid Mahmood Arif
Source: Sensors (review, 2022-03-16)
Field: Chemistry — Analytical Chemistry

Sensors and Instruments for Brix Measurement: A Review Quality assessment of fruits, vegetables, or beverages involves classifying the products according to the quality traits such as, appearance, texture, flavor, sugar content. The measurement of sugar content, or Brix, as it is commonly known, is an essential part of the quality analysis of the agricultural products and alcoholic beverages. The Brix monitoring of fruit and vegetables by destructive methods includes sensory assessment involving sensory panels, instruments such as refractometer, hydrometer, and liquid chromatography. However, these techniques are manual, time-consuming, and most importantly, the fruits or vegetables are damaged during testing. On the other hand, the traditional sample-based methods involve manual sample collection of the liquid from the tank in fruit/vegetable juice making and in wineries or breweries. Labour ineffectiveness can be a significant drawback of such methods. This review presents recent developments in different destructive and nondestructive Brix measurement techniques focused on fruits, vegetables, and beverages. It is concluded that while there exist a variety of methods and instruments for Brix measurement, traits such as promptness and low cost of analysis, minimal sample preparation, and environmental friendliness are still among the prime requirements of the industry. Brix ; Refractometer ; Sugar ; Sample (material) ; Flavor ; Quality (philosophy) ; Sensory analysis ; Food science ; Pulp and paper industry ; Mathematics ; Engineering ; Chemistry ; Materials science ; Chromatography Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Harneet Kaur | Jonathan N. Coleman
Source: Advanced Materials (review, 2022-04-25)
Field: Materials Science — Materials Chemistry

Liquid‐Phase Exfoliation of Nonlayered Non‐Van‐Der‐Waals Crystals into Nanoplatelets For nearly 15 years, researchers have been using liquid-phase exfoliation (LPE) to produce 2D nanosheets from layered crystals. This has yielded multiple 2D materials in a solution-processable form whose utility has been demonstrated in multiple applications. It was believed that the exfoliation of such materials is enabled by the very large bonding anisotropy of layered materials where the strength of intralayer chemical bonds is very much larger than that of interlayer van der Waals bonds. However, over the last five years, a number of papers have raised questions about our understanding of exfoliation by describing the LPE of nonlayered materials. These results are extremely surprising because, as no van der Waals gap is present to provide an easily cleaved direction, the exfoliation of such compounds requires the breaking of only chemical bonds. Here the progress in this unexpected new research area is examined. The structure and properties of nanoplatelets produced by LPE of nonlayered materials are reviewed. A number of unexplained trends are found, not least the preponderance of isotropic materials that have been exfoliated to give high-aspect-ratio nanoplatelets. Finally, the applications potential of this new class of 2D materials are considered. Exfoliation joint ; van der Waals force ; Materials science ; Isotropy ; Anisotropy ; Phase (matter) ; Chemical bond ; Nanotechnology ; Liquid phase ; Polymer science ; Chemical physics ; Chemical engineering ; Graphene ; Molecule ; Thermodynamics ; Organic chemistry ; Optics ; Chemistry ; Physics Graphene research and applications ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Jianwen Liu | Wenzhi Luo | Lei Wang | Jiujun Zhang | Xian‐Zhu Fu | Jing‐Li Luo
Source: Advanced Functional Materials (article, 2022-01-15)
Field: Materials Science — Materials Chemistry

Toward Excellence of Electrocatalyst Design by Emerging Descriptor‐Oriented Machine Learning Abstract Machine learning (ML) is emerging as a powerful tool for identifying quantitative structure–activity relationships to accelerate electrocatalyst design by learning from historic data without explicit programming. The algorithms, data/database, and descriptors are usually the decisive factors for ML and the descriptors play a pivotal role for electrocatalysis as they contain the essence of catalysis from the physicochemical nature. Despite the considerable research efforts regarding electrocatalyst design with ML, the lack of universal selection tactics for descriptors bridging the gap between structures and activity impedes its wider application. A timely summary of the application of ML in electrocatalyst design helps to deepen the understanding of the nature of descriptors and improve the application scope and design efficiency. This review summarizes the geometrical, electronic, and activity descriptors used as input for ML training and predicting to reveal the general rules for their application in the design of electrocatalysts. In response to the challenges of hydrogen evolution reaction, oxygen evolution reaction, oxygen reduction reaction, CO 2 reduction reaction, and nitrogen reduction reaction, the ML application in these areas is tracked for the progress and prospective changes. Additionally, the potential application of the automated design and discovery are discussed for the other well‐known electrocatalytic processes. Electrocatalyst ; Scope (computer science) ; Computer science ; Oxygen reduction reaction ; Oxygen reduction ; Biochemical engineering ; Machine learning ; Artificial intelligence ; Electrochemistry ; Chemistry ; Engineering ; Electrode Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Yang Shen | Zuoyuan Dong | Yabin Sun | Hao Guo | Fan Wu | Xianglong Li | Jun Tang | Jun Liu | Xing Wu | He Tian | Tian‐Ling Ren
Source: Advanced Materials (review, 2022-05-10)
Field: Materials Science — Materials Chemistry

The Trend of 2D Transistors toward Integrated Circuits: Scaling Down and New Mechanisms 2D transition metal chalcogenide (TMDC) materials, such as MoS<sub>2</sub> , have recently attracted considerable research interest in the context of their use in ultrascaled devices owing to their excellent electronic properties. Microprocessors and neural network circuits based on MoS<sub>2</sub> have been developed at a large scale but still do not have an advantage over silicon in terms of their integrated density. In this study, the current structures, contact engineering, and doping methods for 2D TMDC materials for the scaling-down process and performance optimization are reviewed. Devices are introduced according to a new mechanism to provide the comprehensive prospects for the use of MoS<sub>2</sub> beyond the traditional complementary-metal-oxide semiconductor in order to summarize obstacles to the goal of developing high-density and low-power integrated circuits (ICs). Finally, prospects for the use of MoS<sub>2</sub> in large-scale ICs from the perspectives of the material, system performance, and application to nonlogic functionalities such as sensor circuits and analogous circuits, are briefly analyzed. The latter issue is along the direction of "more than Moore" research. Materials science ; Scaling ; Transistor ; Electronic circuit ; Nanotechnology ; Integrated circuit ; Engineering physics ; Optoelectronics ; Electrical engineering ; Voltage ; Engineering 2D Materials and Applications ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Ali Azari | Malakoutian Mohammad | Kamyar Yaghmaeain | Neemat Jaafarzadeh | Nabi Shariatifar | Abbas Mohammadi | Mahmood Reza Masoudi | Reza Sadeghi | Sanaz Hamzeh | Hossein Kamani
Source: Scientific Reports (article, 2022-11-08)
Field: Chemistry — Inorganic Chemistry

Magnetic NH2-MIL-101(Al)/Chitosan nanocomposite as a novel adsorbent for the removal of azithromycin: modeling and process optimization In the present study, the magnetic NH<sub>2</sub>-MIL-101(Al)/chitosan nanocomposite (MIL/Cs@Fe<sub>3</sub>O<sub>4</sub> NCs) was synthesized and used in the removal of azithromycin (AZT) from an aqueous solution for the first time. The as-synthesized MIL/Cs@Fe<sub>3</sub>O<sub>4</sub> NCs was characterized by SEM, TEM, XRD, FTIR, BET, and VSM techniques. The effect of various key factors in the AZT adsorption process was modeled and optimized using response surface methodology based on central composite design (RSM-CCD). The low value of p-value (1.3101e-06) and RSD (1.873) parameters, along with the coefficient of determination > 0.997 implied that the developed model was well fitted with experimental data. Under the optimized conditions, including pH: 7.992, adsorbent dose: 0.279 g/L, time: 64.256 min and AZT concentration: 10.107 mg/L, removal efficiency and AZT adsorption capacity were obtained as 98.362 ± 3.24% and 238.553 mg/g, respectively. The fitting of data with the Langmuir isotherm (R<sup>2</sup>: 0.998, X<sup>2</sup>: 0.011) and Pseudo-second-order kinetics (R<sup>2</sup>: 0.999, X<sup>2</sup>: 0.013) showed that the adsorption process is monolayer and chemical in nature. ΔH° > 0, ΔS° > 0, and ∆G° < 0 indicated that AZT removal was spontaneous and endothermic in nature. The effect of Magnesium on AZT adsorption was more complicated than other background ions. Reuse of the adsorbent in 10 consecutive experiments showed that removal efficiency was reduced by about 30.24%. The performance of MIL/Cs@Fe<sub>3</sub>O<sub>4</sub> NCs under real conditions was also tested and promising results were achieved, except in the treatment of AZT from raw wastewater. Chitosan ; Nanocomposite ; Azithromycin ; Adsorption ; Process (computing) ; Chemical engineering ; Materials science ; Chemistry ; Nanotechnology ; Computer science ; Biochemistry ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Hayden A. Evans | Dinesh Mullangi | Zeyu Deng | Yuxiang Wang | Shing Bo Peh | Fengxia Wei | John Wang | Craig M. Brown | Dan Zhao | Pieremanuele Canepa | Anthony K. Cheetham
Source: Science Advances (article, 2022-11-02)
Field: Chemistry — Inorganic Chemistry

Aluminum formate, Al(HCOO) <sub>3</sub> : An earth-abundant, scalable, and highly selective material for CO <sub>2</sub> capture A combination of gas adsorption and gas breakthrough measurements show that the metal-organic framework, Al(HCOO)<sub>3</sub> (ALF), which can be made inexpensively from commodity chemicals, exhibits excellent CO<sub>2</sub> adsorption capacities and outstanding CO<sub>2</sub>/N<sub>2</sub> selectivity that enable it to remove CO<sub>2</sub> from dried CO<sub>2</sub>-containing gas streams at elevated temperatures (323 kelvin). Notably, ALF is scalable, readily pelletized, stable to SO<sub>2</sub> and NO, and simple to regenerate. Density functional theory calculations and in situ neutron diffraction studies reveal that the preferential adsorption of CO<sub>2</sub> is a size-selective separation that depends on the subtle difference between the kinetic diameters of CO<sub>2</sub> and N<sub>2</sub>. The findings are supported by additional measurements, including Fourier transform infrared spectroscopy, thermogravimetric analysis, and variable temperature powder and single-crystal x-ray diffraction. Adsorption ; Thermogravimetric analysis ; Formate ; Single crystal ; Diffraction ; Selectivity ; Neutron diffraction ; Fourier transform infrared spectroscopy ; Materials science ; Powder diffraction ; Infrared spectroscopy ; Selective adsorption ; Analytical Chemistry (journal) ; Spallation Neutron Source ; Chemistry ; Chemical engineering ; Physical chemistry ; Crystal structure ; Crystallography ; Spallation ; Organic chemistry ; Neutron ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications