jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yea‐Lee Lee | Hyungseok Lee | Taeshik Kim | Sejin Byun | Yong Kyu Lee | Seunghun Jang | In Jae Chung | Hyunju Chang | Jino Im
Source: Journal of the American Chemical Society (article, 2022-07-19)
Field: Materials Science — Materials Chemistry

Data-Driven Enhancement of ZT in SnSe-Based Thermoelectric Systems Doping and alloying are fundamental strategies to improve the thermoelectric performance of bare materials. However, identifying outstanding elements and compositions for the development of high-performance thermoelectric materials is challenging. In this study, we present a data-driven approach to improve the thermoelectric performance of SnSe compounds with various doping. Based on the newly generated experimental and computational dataset, we built highly accurate predictive models of thermoelectric properties of doped SnSe compounds. A well-designed feature vector consisting of the chemical properties of a single atom and the electronic structures of a solid plays a key role in achieving accurate predictions for unknown doping elements. Using the machine learning predictive models and calculated map of the solubility limit for each dopant, we rapidly screened high-dimensional material spaces of doped SnSe and evaluated their thermoelectric properties. This data-driven search provided overall strategies to optimize and improve the thermoelectric properties of doped SnSe compounds. In particular, we identified five dopant candidate elements (Ge, Pb, Y, Cd, and As) that provided a high ZT exceeding 2.0 and proposed a design principle for improving the ZT by Sn vacancies depending on the doping elements. Based on the search, we proposed yttrium as a new high-ZT dopant for SnSe with experimental confirmations. Our research is expected to lead to novel high-ZT thermoelectric material candidates and provide cutting-edge research strategies for materials design and extraction of design principles through data-driven research. Dopant ; Thermoelectric effect ; Doping ; Thermoelectric materials ; Materials science ; Yttrium ; Nanotechnology ; Engineering physics ; Optoelectronics ; Thermodynamics ; Metallurgy ; Physics ; Oxide Advanced Thermoelectric Materials and Devices ; Machine Learning in Materials Science ; Chalcogenide Semiconductor Thin Films
Authors: Ang‐Yu Lu | Luiz G. P. Martins | Pin‐Chun Shen | Zhantao Chen | Ji Hoon Park | Mantian Xue | Jinchi Han | Nannan Mao | Ming‐Hui Chiu | Tomás Palacios | Vincent Tung | Jing Kong
Source: Advanced Materials (article, 2022-07-05)
Field: Materials Science — Materials Chemistry

Unraveling the Correlation between Raman and Photoluminescence in Monolayer MoS<sub>2</sub> through Machine‐Learning Models 2D transition metal dichalcogenides (TMDCs) with intense and tunable photoluminescence (PL) have opened up new opportunities for optoelectronic and photonic applications such as light-emitting diodes, photodetectors, and single-photon emitters. Among the standard characterization tools for 2D materials, Raman spectroscopy stands out as a fast and non-destructive technique capable of probing material's crystallinity and perturbations such as doping and strain. However, a comprehensive understanding of the correlation between photoluminescence and Raman spectra in monolayer MoS<sub>2</sub> remains elusive due to its highly nonlinear nature. Here, the connections between PL signatures and Raman modes are systematically explored, providing comprehensive insights into the physical mechanisms correlating PL and Raman features. This study's analysis further disentangles the strain and doping contributions from the Raman spectra through machine-learning models. First, a dense convolutional network (DenseNet) to predict PL maps by spatial Raman maps is deployed. Moreover, a gradient boosted trees model (XGBoost) with Shapley additive explanation (SHAP) to bridge the impact of individual Raman features in PL features is applied. Last, a support vector machine (SVM) to project PL features on Raman frequencies is adopted. This work may serve as a methodology for applying machine learning to characterizations of 2D materials. Raman spectroscopy ; Photoluminescence ; Materials science ; Monolayer ; Optoelectronics ; Photonics ; Raman scattering ; Characterization (materials science) ; Doping ; Nanotechnology ; Optics ; Physics 2D Materials and Applications ; Advanced biosensing and bioanalysis techniques ; Machine Learning in Materials Science
Authors: Zhijun Chen | Lingyun Qian | Ruikang Cui | Jisheng Liu | Qingdong Zhang
Source: Measurement (article, 2022-10-28)
Field: Materials Science — Biomaterials

Machining-induced residual stress analysis and multi-objective optimization for milling process of Mg–Li alloy Residual stress ; Materials science ; Machining ; Residual ; Ultimate tensile strength ; Alloy ; Coupling (piping) ; Stress (linguistics) ; Metallurgy ; Composite material ; Computer science ; Algorithm Magnesium Alloys: Properties and Applications ; Metal and Thin Film Mechanics ; Aluminum Alloys Composites Properties
Authors: Noura El‐Ahmady El‐Naggar | Shimaa Bashir | Nashwa H. Rabei | WesamEldin I. A. Saber
Source: Scientific Reports (article, 2022-12-17)
Field: Materials Science — Materials Chemistry

Innovative biosynthesis, artificial intelligence-based optimization, and characterization of chitosan nanoparticles by Streptomyces microflavus and their inhibitory potential against Pectobacterium carotovorum Microbial-based strategy in nanotechnology offers economic, eco-friendly, and biosafety advantages over traditional chemical and physical protocols. The current study describes a novel biosynthesis protocol for chitosan nanoparticles (CNPs), employing a pioneer Streptomyces sp. strain NEAE-83, which exhibited a significant potential for CNPs biosynthesis. It was identified as Streptomyces microflavus strain NEAE-83 based on morphological, and physiological properties as well as the 16S rRNA sequence (GenBank accession number: MG384964). CNPs were characterized by SEM, TEM, EDXS, zeta potential, FTIR, XRD, TGA, and DSC. CNPs biosynthesis was maximized using a mathematical model, face-centered central composite design (CCFCD). The highest yield of CNPs (9.41 mg/mL) was obtained in run no. 27, using an initial pH of 5.5, 1% chitosan, 40 °C, and a 12 h incubation period. Innovatively, the artificial neural network (ANN), was used for validating and predicting CNPs biosynthesis based on the trials data of CCFCD. Despite the high precision degree of both models, ANN was supreme in the prediction of CNPs biosynthesis compared to CCFCD. ANN had a higher prediction efficacy and, lower error values (RMSE, MDA, and SSE). CNPs biosynthesized by Streptomyces microflavus strain NEAE-83 showed in-vitro antibacterial activity against Pectobacterium carotovorum, which causes the potato soft rot. These results suggested its potential application for controlling the destructive potato soft rot diseases. This is the first report on the biosynthesis of CNPs using a newly isolated; Streptomyces microflavus strain NEAE-83 as an eco-friendly approach and optimization of the biosynthesis process by artificial intelligence. Pectobacterium carotovorum ; Chitosan ; Biosynthesis ; Microbiology ; Minimum inhibitory concentration ; Streptomyces ; Nanoparticle ; Chemistry ; Biology ; Biotechnology ; Biochemistry ; Bacteria ; Antibiotics ; Nanotechnology ; Materials science ; Gene Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Nanocomposite Films for Food Packaging
Authors: Nour Fatema | Ruben Michael Ceballos | Chenguang Fan
Source: Frontiers in Bioengineering and Biotechnology (review, 2022-11-03)
Field: Materials Science — Biomaterials

Modifications of cellulose-based biomaterials for biomedical applications Cellulose is one of the most abundant organic compounds in nature and is available from diverse sources. Cellulose features tunable properties, making it a promising substrate for biomaterial development. In this review, we highlight advances in the physical processes and chemical modifications of cellulose that enhance its properties for use as a biomaterial. Three cellulosic products are discussed, including nanofibrillated, nanocrystalline, and bacterial cellulose, with a focus on how each may serve as a platform for the development of advanced cellulose-based biomaterials for Biomedical applications. In addition to associating mechanical and chemical properties of cellulosic materials to specific applications, a prospectus is offered for the future development of cellulose-based biomaterials for biomedicine. Cellulose ; Cellulosic ethanol ; Biomaterial ; Bacterial cellulose ; Nanocellulose ; Materials science ; Nanotechnology ; Cellulose fiber ; Biocompatible material ; Polymer science ; Chemistry ; Biomedical engineering ; Engineering ; Organic chemistry Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties
Authors: Luqman S. Maraaba | Khaled Al-Soufi | Twaha Ssennoga | Azhar M. Memon | Muhammed Y. Worku | Luai M. Alhems
Source: Energies (review, 2022-10-17)
Field: Materials Science — Materials Chemistry

Contamination Level Monitoring Techniques for High-Voltage Insulators: A Review Insulators are considered one of the most significant parts of power systems which can affect the overall performance of high-voltage (HV) transmission lines and substations. High-voltage (HV) insulators are critical for the successful operation of HV overhead transmission lines, and a failure in any insulator due to contamination can lead to flashover voltage, which will cause a power outage. However, the electrical performance of HV insulators is highly environment sensitive. The main cause of these flashovers in the industrial, agricultural, desert, and coastal areas, is the insulator contamination caused by unfavorable climatic conditions such as dew, fog, or rain. Therefore, the purpose of this work is to review the different methods adopted to identify the contamination level on high-voltage insulators. Several methods have been developed to observe and measure the contamination level on HV insulators, such as leakage current, partial disgorgement, and images with the help of different techniques. Various techniques have been discussed alongside their advantages and disadvantages on the basis of the published research work in the last decade. The major high-voltage insulator contamination level classification techniques discussed include machine learning, fuzzy logic, neuro–fuzzy interface, detrended fluctuation analysis (DFA), and other methods. The contamination level data will aid the scheduling of the extensive and costly substation insulator, and live line washing performed using high-pressured water. As a result, considerable benefits in terms of improved power system reliability and maintenance cost savings will be realized. This paper provides an overview of the different signal processing and machine-learning methods adopted to identify the contamination level on high-voltage insulators. Various methods are studied, and the advantages and disadvantages of each method are discussed. The comprehensive review of the islanding methods will provide power utilities and researchers with a reference and guideline to select the best method to be used for contamination level identification based on their effectiveness and economic feasibility. Insulator (electricity) ; Arc flash ; High voltage ; Electric power transmission ; Contamination ; Reliability engineering ; Voltage ; Derating ; Electrical engineering ; Engineering ; Environmental science ; Computer science High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Image Enhancement Techniques
Authors: Johan Stanley | Athira John | Klementina Pušnik Črešnar | Lidija Fras Zemljič | Dimitra A. Lambropoulou | Dimitrios Ν. Bikiaris
Source: Macromol—A Journal of Macromolecular Research (article, 2022-12-23)
Field: Materials Science — Biomaterials

Active Agents Incorporated in Polymeric Substrates to Enhance Antibacterial and Antioxidant Properties in Food Packaging Applications Active packaging has played a significant role in consumers’ health and green environment over the years. Synthetic polymers, such as poly(ethylene terephthalate) (PET), polyethylene (PE), polypropylene (PP), polystyrene, poly(vinyl chloride) (PVC), polycarbonate (PC), poly(lactic acid) (PLA), etc., and naturally derived ones, such as cellulose, starch, chitosan, etc., are extensively used as packaging materials due to their broad range of desired properties (transparence, processability, gas barrier properties, mechanical strength, etc.). In recent years, the food packaging field has been challenged to deliver food products free from microbes that cause health hazards. However, most of the used polymers lack such properties. Owing to this, active agents such as antimicrobial agents and antioxidants have been broadly used as potential additives in food packaging substrates, to increase the shelf life, the quality and the safety of food products. Both synthetic active agents, such as Ag, Cu, ZnO, TiO2, nanoclays, and natural active agents, such as essential oils, catechin, curcumin, tannin, gallic acid, etc., exhibit a broad spectrum of antimicrobial and antioxidant effects, while restricting the growth of harmful microbes. Various bulk processing techniques have been developed over the years to produce appropriate food packaging products and to add active agents on polymer matrices or on their surface. Among these techniques, extrusion molding is the most used method for mass production of food packaging with incorporated active agents into polymer substrates, while injection molding, thermoforming, blow molding, electrospinning, etc., are used to a lower extent. This review intends to study the antimicrobial and antioxidant effects of various active agents incorporated into polymeric substrates and their bulk processing technologies involved in the field of food packaging. Active packaging ; Food packaging ; Materials science ; Molding (decorative) ; Polypropylene ; Polymer ; Low-density polyethylene ; Composite material ; Chemistry ; Food science Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: Esra te Brinke | Ane Arrizabalaga-Larrañaga | Marco Blokland
Source: Analytica Chimica Acta (review, 2022-06-08)
Field: Chemistry — Spectroscopy

Insights of ion mobility spectrometry and its application on food safety and authenticity: A review Ion mobility spectrometry (IMS) is gaining importance in the field of food safety and authenticity in recent years due to its main potential to overcome the challenges that arise from the complexity of food matrices. For many years, IMS has been used as a stand-alone analytical detector due to its quick response, high sensitivity, and portability, and stand-alone applications in food analysis have been explored in recent years. At the same time, IMS hyphenation to mass spectrometry (MS) techniques, usually combined with liquid or gas chromatography (LC/GC), provides an additional dimension to separate isobaric compounds and thus improves method selectivity. Besides, with such ion mobility - mass spectrometry (IM-MS) methods, background noise decreases, increasing method sensitivity, and it provides complementary information to mass spectra and retention time with the collision cross section (CCS). The development of CCS databases within the food safety field would even permit the identification of compounds in non-targeted approaches. Furthermore, it would increase the confidence of control laboratories when determining a sample as non-compliant. Therefore, the number of applications by IMS on food safety and authenticity has increased remarkably in recent years. This review provides the general insights of IMS with the current state and recent approaches for its performance improvement and a general outlook of its applicability in food safety and authenticity. Ion-mobility spectrometry ; Chemistry ; Mass spectrometry ; Food safety ; Software portability ; Isobaric process ; Nanotechnology ; Biochemical engineering ; Chromatography ; Computer science ; Food science Mass Spectrometry Techniques and Applications ; Pesticide Residue Analysis and Safety ; Analytical chemistry methods development
Authors: Paul Stavroulakis | Anagnostis Toulfatzis | George Pantazopoulos | Alkiviadis S. Paipetis
Source: Metals (review, 2022-01-27)
Field: Materials Science — Materials Chemistry

Machinable Leaded and Eco-Friendly Brass Alloys for High Performance Manufacturing Processes: A Critical Review The recent environmental/health and safety regulations placed restrictions of use of hazardous substances on critical manufacturing sectors and consumers’ products. Brass alloys specifically face a challenging issue concerning the elimination of lead (Pb) which has been a critical element affecting both the machinability and overall quality and efficiency of their manufacturing process. The adaptation of novel materials and processing routes in the green economy constitutes a crucial decision for competitive business and industry growth as a worldwide perspective with substantial industrial and social impact. This paper aims to review the emergent innovative and sustainable material solutions in the manufacturing industry, in line with environmental regulations, by highlighting smart alloy design practices and promoting new and innovative approaches for material selection and manufacturing process optimisation. In this review we analyse the processing, structure and machinability aspects of leaded brasses and underline the major guidelines and research methodologies required to overcome this technical challenge and further improve the mechanical properties and machinability of lead-free brass alloys. Various alloying and processing strategies were reviewed together with the most important failure types, as they were extracted from the existing industrial and technological experience, covering more than 20 years of research in this field. Machinability ; Brass ; Quality (philosophy) ; Process (computing) ; Manufacturing engineering ; Business ; Engineering ; Computer science ; Machining ; Materials science ; Mechanical engineering ; Metallurgy Metallurgy and Material Science ; Nanoporous metals and alloys ; Bauxite Residue and Utilization
Authors: Mussarat Jabeen
Source: Journal of the Turkish Chemical Society Section A Chemistry (review, 2022-05-16)
Field: Chemistry — Analytical Chemistry

A Comprehensive Review on Analytical Applications of Hydrazone Derivatives This review covers a summary of analytical applications of hydrazone derivatives in a systematic manner (1961-2021), which will help researchers in the design and development of hydrazone derivatives as potential candidates in medicinal, pharmaceutical, catalytic, and analytical chemistry, especially in the separation, identification, and detection of several metal ions, anions, organic molecules, and water in various real and synthetic samples. In addition to these, hydrazone derivatives may be used as light emitting diodes, for synthesis of DSSC, nanoparticles and polymers, as corrosion inhibitors, as dyes, etc. This review does not include all papers in this field, but it does synthesize all significant works on the subject. Hydrazone ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Metal ions in aqueous solution ; Metal ; Organic chemistry Analytical Methods in Pharmaceuticals ; Inorganic and Organometallic Chemistry ; Multicomponent Synthesis of Heterocycles
Authors: Clément Jacob | Hajar Baguia | Amaury Dubart | Samuel Oger | Pierre Thilmany | Jérôme Beaudelot | Christopher Deldaele | Stefano Peruško | Yohann Landrain | Bastien Michelet | Samuel E. Neale | Eugénie Romero | Cécile Moucheron | Véronique Van Speybroeck | Cédric Theunissen | Gwilherm Evano
Source: Nature Communications (article, 2022-01-28)
Field: Chemistry — Organic Chemistry

A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides A general anti-Baldwin radical 4-exo-dig cyclization from nitrogen-substituted alkynes is reported. Upon reaction with a heteroleptic copper complex in the presence of an amine and under visible light irradiation, a range of ynamides were shown to smoothly cyclize to the corresponding azetidines, useful building blocks in natural product synthesis and medicinal chemistry, with full control of the regioselectivity of the cyclization resulting from a unique and underrated radical 4-exo-dig pathway. Regioselectivity ; Amine gas treating ; Chemistry ; Copper ; Radical ; Radical cyclization ; Combinatorial chemistry ; Photochemistry ; Medicinal chemistry ; Organic chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods
Authors: Yonghai Feng | Funing Chen | Jessica M. Rosenholm | Lei Liu | Hongbo Zhang
Source: Materials Futures (article, 2022-05-17)
Field: Materials Science — Materials Chemistry

Efficient nanozyme engineering for antibacterial therapy Abstract Antimicrobial resistance (AMR) poses a huge threat to human health. It is urgent to explore efficient ways to suppress the spread of AMR. Antibacterial nanozymes have become one of the powerful weapons to combat AMR due to their enzyme-like catalytic activity with a broad-spectrum antibacterial performance. However, the inherent low catalytic activity of nanozymes limits their expansion into antibacterial applications. In this regard, a variety of advanced chemical design strategies have been developed to improve the antimicrobial activity of nanozymes. In this review, we have summarized the recent progress of advanced strategies to engineer efficient nanozymes for fighting against AMR, which can be mainly classified as catalytic activity improvement, external stimuli, bacterial affinity enhancement, and multifunctional platform construction according to the basic principles of engineering efficient nanocatalysts and the mechanism of nanozyme catalysis. Moreover, the deep insights into the effects of these enhancing strategies on the nanozyme structures and properties are highlighted. Finally, current challenges and future perspectives of antibacterial nanozymes are discussed for their future clinical potential. Biochemical engineering ; Nanomaterial-based catalyst ; Nanotechnology ; Risk analysis (engineering) ; Human health ; Computer science ; Engineering ; Business ; Materials science ; Medicine ; Nanoparticle Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications