jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Seoin Back | Alán Aspuru-Guzik | Michele Ceriotti | Ganna Gryn’ova | Bartosz A. Grzybowski | Geun Ho Gu | Jason E. Hein | Kedar Hippalgaonkar | Rodrigo Hormázabal | Yousung Jung | Seonah Kim | Woo Youn Kim | Seyed Mohamad Moosavi | Juhwan Noh | Chang-Young Park | Joshua Schrier | Philippe Schwaller | Koji Tsuda | Tejs Vegge | O. Anatole von Lilienfeld | Aron Walsh
Source: Digital Discovery (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Accelerated chemical science with AI In light of the pressing need for practical materials and molecular solutions to renewable energy and health problems, to name just two examples, one wonders how to accelerate research and development in the chemical sciences, so as to address the time it takes to bring materials from initial discovery to commercialization. Artificial intelligence (AI)-based techniques, in particular, are having a transformative and accelerating impact on many if not most, technological domains. To shed light on these questions, the authors and participants gathered in person for the ASLLA Symposium on the theme of 'Accelerated Chemical Science with AI' at Gangneung, Republic of Korea. We present the findings, ideas, comments, and often contentious opinions expressed during four panel discussions related to the respective general topics: 'Data', 'New applications', 'Machine learning algorithms', and 'Education'. All discussions were recorded, transcribed into text using Open AI's Whisper, and summarized using LG AI Research's EXAONE LLM, followed by revision by all authors. For the broader benefit of current researchers, educators in higher education, and academic bodies such as associations, publishers, librarians, and companies, we provide chemistry-specific recommendations and summarize the resulting conclusions. Psychology Machine Learning in Materials Science ; Scientific Computing and Data Management ; Computational Drug Discovery Methods
Authors: Hua He | Yuhua Wang | Yajuan Qi | Zichao Xu | Yue Li | Yumei Wang
Source: Nano Energy (article, 2023-10-04)
Field: Materials Science — Materials Chemistry

From prediction to design: Recent advances in machine learning for the study of 2D materials Field (mathematics) ; Computer science ; Artificial intelligence ; Machine learning ; Scale (ratio) ; Nanotechnology ; Materials science ; Data science ; Biochemical engineering ; Systems engineering ; Engineering ; Physics Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; 2D Materials and Applications
Authors: Mohammad S. Khorrami | Jaber Rezaei Mianroodi | Nima H. Siboni | Pawan Goyal | Bob Svendsen | Peter Benner | Dierk Raabe
Source: npj Computational Materials (article, 2023-03-13)
Field: Materials Science — Materials Chemistry

An artificial neural network for surrogate modeling of stress fields in viscoplastic polycrystalline materials Abstract The purpose of this work is the development of a trained artificial neural network for surrogate modeling of the mechanical response of elasto-viscoplastic grain microstructures. To this end, a U-Net-based convolutional neural network (CNN) is trained using results for the von Mises stress field from the numerical solution of initial-boundary-value problems (IBVPs) for mechanical equilibrium in such microstructures subject to quasi-static uniaxial extension. The resulting trained CNN (tCNN) accurately reproduces the von Mises stress field about 500 times faster than numerical solutions of the corresponding IBVP based on spectral methods. Application of the tCNN to test cases based on microstructure morphologies and boundary conditions not contained in the training dataset is also investigated and discussed. Viscoplasticity ; von Mises yield criterion ; Artificial neural network ; Boundary value problem ; Convolutional neural network ; Microstructure ; Computer science ; Stress field ; Stress (linguistics) ; Materials science ; Finite element method ; Artificial intelligence ; Mathematics ; Structural engineering ; Mathematical analysis ; Constitutive equation ; Composite material ; Engineering Microstructure and mechanical properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Fatigue and fracture mechanics
Authors: Hyun‐Wook Kim | Yousang Won | Hyun Woo Song | Yejin Kwon | M.C. Jun | Joon Hak Oh
Source: Advanced Science (review, 2023-12-26)
Field: Materials Science — Polymers and Plastics

Organic Mixed Ionic–Electronic Conductors for Bioelectronic Sensors: Materials and Operation Mechanisms The field of organic mixed ionic-electronic conductors (OMIECs) has gained significant attention due to their ability to transport both electrons and ions, making them promising candidates for various applications. Initially focused on inorganic materials, the exploration of mixed conduction has expanded to organic materials, especially polymers, owing to their advantages such as solution processability, flexibility, and property tunability. OMIECs, particularly in the form of polymers, possess both electronic and ionic transport functionalities. This review provides an overview of OMIECs in various aspects covering mechanisms of charge transport including electronic transport, ionic transport, and ionic-electronic coupling, as well as conducting/semiconducting conjugated polymers and their applications in organic bioelectronics, including (multi)sensors, neuromorphic devices, and electrochromic devices. OMIECs show promise in organic bioelectronics due to their compatibility with biological systems and the ability to modulate electronic conduction and ionic transport, resembling the principles of biological systems. Organic electrochemical transistors (OECTs) based on OMIECs offer significant potential for bioelectronic applications, responding to external stimuli through modulation of ionic transport. An in-depth review of recent research achievements in organic bioelectronic applications using OMIECs, categorized based on physical and chemical stimuli as well as neuromorphic devices and circuit applications, is presented. Bioelectronics ; Nanotechnology ; Ionic bonding ; Materials science ; Conductive polymer ; Neuromorphic engineering ; Electrochromic devices ; Electronics ; Electrochromism ; Organic electronics ; Polymer ; Ion ; Transistor ; Computer science ; Biosensor ; Chemistry ; Electrical engineering ; Electrode ; Voltage ; Organic chemistry ; Engineering Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Memory and Neural Computing
Authors: Katarzyna Świderek | Susana Velasco‐Lozano | Miquel À. Galmés | Ion Olazabal | Haritz Sardón | Fernando López‐Gallego | Vicent Moliner
Source: Nature Communications (article, 2023-06-15)
Field: Materials Science — Polymers and Plastics

Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules Biocatalysis is a key technology enabling plastic recycling. However, despite advances done in the development of plastic-degrading enzymes, the molecular mechanisms that govern their catalytic performance are poorly understood, hampering the engineering of more efficient enzyme-based technologies. In this work, we study the hydrolysis of PET-derived diesters and PET trimers catalyzed by the highly promiscuous lipase B from Candida antarctica (CALB) through QM/MM molecular dynamics simulations supported by experimental Michaelis-Menten kinetics. The computational studies reveal the role of the pH on the CALB regioselectivity toward the hydrolysis of bis-(hydroxyethyl) terephthalate (BHET). We exploit this insight to perform a pH-controlled biotransformation that selectively hydrolyzes BHET to either its corresponding diacid or monoesters using both soluble and immobilized CALB. The discoveries presented here can be exploited for the valorization of BHET resulting from the organocatalytic depolymerization of PET. Lipase ; Hydrolysis ; Chemistry ; Biochemistry ; Enzyme Polymer crystallization and properties ; Green IT and Sustainability ; Fiber-reinforced polymer composites
Authors: Xuhui Fan | Jing Wang | Hao Yuan | Zehan Zheng | Ji Zhang | Kongjun Zhu
Source: Journal of Advanced Ceramics (article, 2023-02-15)
Field: Materials Science — Materials Chemistry

Multi-scale synergic optimization strategy for dielectric energy storage ceramics Dielectric capacitors, serving as the indispensable components in advanced high-power energy storage devices, have attracted ever-increasing attention with the rapid development of science and technology. Among various dielectric capacitors, ceramic capacitors with perovskite structures show unique advantages in actual application, e.g., excellent adaptability in high-temperature environments. And the optimization of their energy storage performance has become a hot research topic recently. This review presents the basic principles of energy storage in dielectric ceramics and introduces multi-scale synergic optimization strategies according to the key factors for superior energy storage performance. By summarizing the common points in numerous works, several universal modification strategies are reviewed, and future research on fatigue fracture of ceramic capacitors under multi-field including but not limited to force, electric, and thermal coupling conditions is also anticipated. Capacitor ; Energy storage ; Dielectric ; Materials science ; Ceramic ; Ceramic capacitor ; Adaptability ; Computer science ; Engineering physics ; Process engineering ; Electrical engineering ; Power (physics) ; Engineering ; Composite material ; Optoelectronics ; Voltage Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Dielectric properties of ceramics
Authors: Muhammad Aqib Shabbir | Muhammad Naveed | Shafiq ur Rehman | Noor Ul Ain | Tariq Aziz | Metab Alharbi | Abdulrahman Alsahammari | Abdullah F. Alasmari
Source: ACS Omega (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

Synthesis of Iron Oxide Nanoparticles from <i>Madhuca indica</i> Plant Extract and Assessment of Their Cytotoxic, Antioxidant, Anti-Inflammatory, and Anti-Diabetic Properties via Different Nanoinformatics Approaches Recently, nanobiotechnology has attracted a lot of attention, as it is a rapidly emerging field that is still growing and developing efficient and advanced therapeutic protocols under the umbrella of nanomedicine. It can revolutionize solutions to biomedical problems by developing effective treatment protocols and therapeutics. However, focus and research are still required to make these therapeutics more effective and safer to use. In this study, iron oxide nanoparticles were synthesized from <i>Madhuca indica</i> extract using green synthesis protocols. The nanoparticles were further characterized based on their absorption spectrum, size, structural morphology, and other related parameters. Biological assays were also performed to evaluate biological applications for the synthesized nanoparticles. <i>In silico</i> analysis was performed to assess the druglike properties of synthesized nanoparticles. The results proved an optimized synthesis of the iron oxide nanoparticles with the size of 56 nm confirmed by SEM. The FTIR analysis predicted the presence of nitro and carbonyl groups in the synthesized nanoparticles. The 81% DPPH inhibition confirmed the antioxidant activity, and the 96.20% inhibition of egg albumin protein confirmed the anti-inflamatory activity. Additionally, the 73.26% inhibition of α-amylase, which was more than that of the control used, confirmed the antidiabetic activity. The ADMET analysis confirmed the synthesized nanoparticles as potential therapeutic candidates as well. However, further evaluation for safety concerns is still required to use these FeONPs as potential therapeutic agents. This study can be proved as a significant contribution to the scientific community and a gateway to the future scientists who are willing to work on nanomedicine and nanobiotechnology. ADMET analysis confirmed the synthesized nanoparticles as potential therapeutic candidates as well. However, further evaluation for safety concerns is still required to use these FeONPs and potential therapeutic agents. Nanomedicine ; Nanobiotechnology ; Nanoparticle ; Antioxidant ; DPPH ; Pharmacology ; Chemistry ; Nanotechnology ; Traditional medicine ; Materials science ; Biochemistry ; Medicine Nanoparticles: synthesis and applications ; Diverse Scientific Research Studies ; Phytochemicals and Medicinal Plants
Authors: Joel B. Johnson | Kerry B. Walsh | Mani Naiker | Kashif Ameer
Source: Molecules (review, 2023-04-04)
Field: Chemistry — Analytical Chemistry

The Use of Infrared Spectroscopy for the Quantification of Bioactive Compounds in Food: A Review Infrared spectroscopy (wavelengths ranging from 750-25,000 nm) offers a rapid means of assessing the chemical composition of a wide range of sample types, both for qualitative and quantitative analyses. Its use in the food industry has increased significantly over the past five decades and it is now an accepted analytical technique for the routine analysis of certain analytes. Furthermore, it is commonly used for routine screening and quality control purposes in numerous industry settings, albeit not typically for the analysis of bioactive compounds. Using the Scopus database, a systematic search of literature of the five years between 2016 and 2020 identified 45 studies using near-infrared and 17 studies using mid-infrared spectroscopy for the quantification of bioactive compounds in food products. The most common bioactive compounds assessed were polyphenols, anthocyanins, carotenoids and ascorbic acid. Numerous factors affect the accuracy of the developed model, including the analyte class and concentration, matrix type, instrument geometry, wavelength selection and spectral processing/pre-processing methods. Additionally, only a few studies were validated on independently sourced samples. Nevertheless, the results demonstrate some promise of infrared spectroscopy for the rapid estimation of a wide range of bioactive compounds in food matrices. Infrared spectroscopy ; Analyte ; Ascorbic acid ; Spectroscopy ; Chemistry ; Food quality ; Food science ; Chromatography ; Organic chemistry Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Meat and Animal Product Quality
Authors: Bing Zhao | Roselle Ngaloy | Sukanya Ghosh | Soheil Ershadrad | Rahul Gupta | Khadiza Ali | Md. Anamul Hoque | Bogdan Karpiak | Dmitrii Khokhriakov | Craig Polley | T. Balasubramanian | Alexei Kalaboukhov | Peter Svedlindh | Biplab Sanyal | Saroj P. Dash
Source: Advanced Materials (article, 2023-01-15)
Field: Materials Science — Materials Chemistry

A Room‐Temperature Spin‐Valve with van der Waals Ferromagnet Fe<sub>5</sub>GeTe<sub>2</sub>/Graphene Heterostructure The discovery of van der Waals (vdW) magnets opened a new paradigm for condensed matter physics and spintronic technologies. However, the operations of active spintronic devices with vdW ferromagnets are limited to cryogenic temperatures, inhibiting their broader practical applications. Here, the robust room-temperature operation of lateral spin-valve devices using the vdW itinerant ferromagnet Fe<sub>5</sub> GeTe<sub>2</sub> in heterostructures with graphene is demonstrated. The room-temperature spintronic properties of Fe<sub>5</sub> GeTe<sub>2</sub> are measured at the interface with graphene with a negative spin polarization. Lateral spin-valve and spin-precession measurements provide unique insights by probing the Fe<sub>5</sub> GeTe<sub>2</sub> /graphene interface spintronic properties via spin-dynamics measurements, revealing multidirectional spin polarization. Density functional theory calculations in conjunction with Monte Carlo simulations reveal significantly canted Fe magnetic moments in Fe<sub>5</sub> GeTe<sub>2</sub> along with the presence of negative spin polarization at the Fe<sub>5</sub> GeTe<sub>2</sub> /graphene interface. These findings open opportunities for vdW interface design and applications of vdW-magnet-based spintronic devices at ambient temperatures. Materials science ; Graphene ; Ferromagnetism ; Heterojunction ; van der Waals force ; Condensed matter physics ; Spin valve ; Spin (aerodynamics) ; Nanotechnology ; Optoelectronics ; Thermodynamics ; Magnetic field ; Magnetoresistance ; Quantum mechanics 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Qing Zhang | Qinwei Wei | Kun Huang | Zhibo Liu | Wei Ma | Zehui Zhang | Yanfeng Zhang | Hui–Ming Cheng | Wencai Ren
Source: National Science Review (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Defects boost graphitization for highly conductive graphene films Fabricating highly crystalline macroscopic films with extraordinary electrical and thermal conductivities from graphene sheets is essential for applications in electronics, telecommunications and thermal management. High-temperature graphitization is the only method known to date for the crystallization of all types of carbon materials, where defects are gradually removed with increasing temperature. However, when using graphene materials as precursors, including graphene oxide, reduced graphene oxide and pristine graphene, even lengthy graphitization at 3000°C can only produce graphene films with small grain sizes and abundant structural disorders, which limit their conductivities. Here, we show that high-temperature defects substantially accelerate the grain growth and ordering of graphene films during graphitization, enabling ideal AB stacking as well as a 100-fold, 64-fold and 28-fold improvement in grain size, electrical conductivity and thermal conductivity, respectively, between 2000°C and 3000°C. This process is realized by nitrogen doping, which retards the lattice restoration of defective graphene, retaining abundant defects such as vacancies, dislocations and grain boundaries in graphene films at a high temperature. With this approach, a highly ordered crystalline graphene film similar to highly oriented pyrolytic graphite is fabricated, with electrical and thermal conductivities (∼2.0 × 10<sup>4</sup> S cm<sup>-1</sup>; ∼1.7 × 10<sup>3</sup> W m<sup>-1</sup> K<sup>-1</sup>) that are improved by about 6- and 2-fold, respectively, compared to those of the graphene films fabricated by graphene oxide. Such graphene film also exhibits a superhigh electromagnetic interference shielding effectiveness of ∼90 dB at a thickness of 10 μm, outperforming all the synthetic materials of comparable thickness including MXene films. This work not only paves the way for the technological application of highly conductive graphene films but also provides a general strategy to efficiently improve the synthesis and properties of other carbon materials such as graphene fibers, carbon nanotube fibers, carbon fibers, polymer-derived graphite and highly oriented pyrolytic graphite. Graphene ; Materials science ; Oxide ; Grain boundary ; Graphene oxide paper ; Pyrolytic carbon ; Graphite ; Crystallization ; Grain size ; Thermal conductivity ; Graphene nanoribbons ; Composite material ; Nanotechnology ; Chemical engineering ; Microstructure ; Pyrolysis ; Metallurgy Graphene research and applications ; Advancements in Battery Materials ; Fiber-reinforced polymer composites
Authors: Zhongxu Lian | Jianhui Zhou | Wanfei Ren | Faze Chen | Jinkai Xu | Yanling Tian | Huadong Yu
Source: International Journal of Extreme Manufacturing (article, 2023-10-18)
Field: Materials Science — Surfaces, Coatings and Films

Recent progress in bio-inspired macrostructure array materials with special wettability—from surface engineering to functional applications Abstract Bio-inspired macrostructure array (MAA, size: submillimeter to millimeter scale) materials with special wettability (MAAMs-SW) have attracted significant research attention due to their outstanding performance in many applications, including oil repellency, liquid/droplet manipulation, anti-icing, heat transfer, water collection, and oil–water separation. In this review, we focus on recent developments in the theory, design, fabrication, and application of bio-inspired MAAMs-SW. We first review the history of the basic theory of special wettability and discuss representative structures and corresponding functions of some biological surfaces, thus setting the stage for the design and fabrication of bio-inspired MAAMs-SW. We then summarize the fabrication methods of special wetting MAAs in terms of three categories: additive manufacturing, subtractive manufacturing, and formative manufacturing, as well as their diverse functional applications, providing insights into the development of these MAAMs-SW. Finally, the challenges and directions of future research on bio-inspired MAAMs-SW are briefly addressed. Worldwide efforts, progress, and breakthroughs from surface engineering to functional applications elaborated herein will promote the practical application of bio-inspired MAAMs-SW. Nanotechnology ; Subtractive color ; Computer science ; Wetting ; Systems engineering ; Biochemical engineering ; Engineering ; Materials science ; Physics Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Polymer Surface Interaction Studies
Authors: Zhiguo Wang | Chengzhu Wang | Yuebin Gao | Zhao Li | Yu Shang | Haifu Li
Source: Polymers (review, 2023-09-19)
Field: Chemistry — Spectroscopy

Porous Thermal Insulation Polyurethane Foam Materials Porous thermal insulation materials (PTIMs) are a class of materials characterized by low thermal conductivity, low bulk density and high porosity. The low thermal conductivity of the gas enclosed in their pores allows them to achieve efficient thermal insulation, and are they among the most widely used and effective materials in thermal insulation material systems. Among the PTIMs, polyurethane foam (PUF) stands out as particularly promising. Its appeal comes from its multiple beneficial features, such as low density, low thermal conductivity and superior mechanical properties. Such attributes have propelled its broad application across domains encompassing construction, heterogeneous chemical equipment, water conservation and hydropower, and the aviation and aerospace fields. First, this article outlines the structure and properties of porous thermal insulation PUF materials. Next, it explores the methods of preparing porous thermal insulation PUF materials, evaluating the associated advantages and disadvantages of each technique. Following this, the mechanical properties, thermal conductivity, thermal stability, and flame-retardant characteristics of porous thermal insulation PUF materials are characterized. Lastly, the article provides insight into the prospective development trends pertaining to porous thermal insulation PUF materials. Thermal conductivity ; Materials science ; Thermal insulation ; Porosity ; Composite material ; Polyurethane ; Thermal stability ; Thermal ; Porous medium ; Pipe insulation ; Vacuum insulated panel ; Chemical engineering ; Engineering Aerogels and thermal insulation ; Polymer composites and self-healing ; Polymer Foaming and Composites