jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Thao Nguyen | Devin Francom | Darby J. Luscher | Justin Wilkerson
Source: Journal of the Mechanics and Physics of Solids (article, 2021-01-21)
Field: Materials Science — Materials Chemistry

Bayesian calibration of a physics-based crystal plasticity and damage model Calibration ; Materials science ; Ultimate tensile strength ; Crystal (programming language) ; Plasticity ; Crystal plasticity ; Shock (circulatory) ; Experimental data ; Compression (physics) ; Composite material ; Computer science ; Statistics ; Mathematics High-Velocity Impact and Material Behavior ; Microstructure and mechanical properties ; Metal Forming Simulation Techniques
Authors: Mehmet Akif Erden | Nafiz Yaşar | Mehmet Erdi Korkmaz | Burak Ayvacı | Nimel Sworna Ross | Mozammel Mia
Source: The International Journal of Advanced Manufacturing Technology (article, 2021-04-15)
Field: Materials Science — Materials Chemistry

Investigation of microstructure, mechanical and machinability properties of Mo-added steel produced by powder metallurgy method Abstract This study presents the impact of molybdenum (Mo) inclusion on microstructure, mechanical, and machinability behavior of steels manufactured with powder metallurgy (PM) approach. PM steel samples with different molybdenum ratios were pressed at 750-MPa pressing pressure and sintered in the atmosphere-controlled tube furnace at 1400°C for 1 h. While particle size and distribution of phases of PM steels with different molybdenum ratios were determined by optical microscope, mechanical properties were determined by applying tensile test. The results were observed that 3% Mo weight-added steel displayed the maximum yield and tensile strength. In addition, the machinability properties of 3% Mo-added steel, which has the highest yield and tensile strength, were investigated. In this work, we researched the thrust force and surface roughness as machinability output, and drilling parameters on the output were determined by utilizing analysis of variance. Finally, SEM images were taken from the inner surfaces of the machined holes and the fractured surfaces from tensile test, and information about the machinability of this alloy produced with PM was presented. As a result, an increase in yield and tensile strength and a reduction in strain were identified with the increase in Mo content. Moreover, the coated cutting tools are better on the machining output than the uncoated cutting tools in terms of green environment. The most important factors on the Fz and Ra are the coating condition and the feed rate with 56.53% and 43.62% PCR, respectively. Machinability ; Materials science ; Microstructure ; Metallurgy ; Ultimate tensile strength ; Powder metallurgy ; Surface roughness ; Machining ; Molybdenum ; Tensile testing ; Composite material Metal Alloys Wear and Properties ; Powder Metallurgy Techniques and Materials ; Advanced materials and composites
Authors: Yingxin Xiao | Yingying Dong | Wenjiang Huang | Linyi Liu | Huiqin Ma
Source: Remote Sensing (article, 2021-06-22)
Field: Chemistry — Analytical Chemistry

Wheat Fusarium Head Blight Detection Using UAV-Based Spectral and Texture Features in Optimal Window Size By combining the spectral and texture features of images captured by unmanned aerial vehicles (UAVs), the accurate and timely detection of wheat Fusarium head blight (FHB) can be realized. This study presents a methodology to select the optimal window size of the gray-level co-occurrence matrix (GLCM) to extract texture features from UAV images for FHB detection. Host conditions and the disease distribution were combined to construct the model, and its overall accuracy, sensitivity, and generalization ability were evaluated. First, the sensitive spectral features and bands of the UAV-derived hyperspectral images were obtained, and then texture features were selected. Subsequently, spectral features and texture features extracted from windows of different sizes were input to classify the area of severe FHB. According to the model comparison, the optimal window size was obtained. With the collinearity between features eliminated, the best performance of the logistic model reached, with an accuracy, F1 score, and area under the receiver operating characteristic curve of 0.90, 0.79, and 0.79, respectively, when the window size of the GLCM was 5 × 5 pixels on May 3, and of 0.90, 0.83, and 0.82, respectively, when the size was 17 × 17 pixels on May 8. The results showed that the selection of an appropriate GLCM window size for texture feature extraction enabled more accurate disease detection. Hyperspectral imaging ; Artificial intelligence ; Computer science ; Pattern recognition (psychology) ; Pixel ; Segmentation ; Texture (cosmology) ; Computer vision ; Remote sensing ; Image (mathematics) ; Geology Spectroscopy and Chemometric Analyses ; Plant Pathogens and Fungal Diseases ; Smart Agriculture and AI
Authors: Bimalendu Ray | Imran Ali | Subrata Jana | Shuvam Mukherjee | Saikat Pal | Sayani Ray | Martin Schütz | Manfred Marschall
Source: Viruses (review, 2021-12-24)
Field: Chemistry — Organic Chemistry

Antiviral Strategies Using Natural Source-Derived Sulfated Polysaccharides in the Light of the COVID-19 Pandemic and Major Human Pathogenic Viruses Only a mere fraction of the huge variety of human pathogenic viruses can be targeted by the currently available spectrum of antiviral drugs. The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) outbreak has highlighted the urgent need for molecules that can be deployed quickly to treat novel, developing or re-emerging viral infections. Sulfated polysaccharides are found on the surfaces of both the susceptible host cells and the majority of human viruses, and thus can play an important role during viral infection. Such polysaccharides widely occurring in natural sources, specifically those converted into sulfated varieties, have already proved to possess a high level and sometimes also broad-spectrum antiviral activity. This antiviral potency can be determined through multifold molecular pathways, which in many cases have low profiles of cytotoxicity. Consequently, several new polysaccharide-derived drugs are currently being investigated in clinical settings. We reviewed the present status of research on sulfated polysaccharide-based antiviral agents, their structural characteristics, structure-activity relationships, and the potential of clinical application. Furthermore, the molecular mechanisms of sulfated polysaccharides involved in viral infection or in antiviral activity, respectively, are discussed, together with a focus on the emerging methodology contributing to polysaccharide-based drug development. Polysaccharide ; Biology ; Pandemic ; Antiviral drug ; Sulfation ; Virology ; Broad spectrum ; Virus ; Coronavirus disease 2019 (COVID-19) ; Microbiology ; Chemistry ; Medicine ; Infectious disease (medical specialty) ; Biochemistry ; Disease ; Combinatorial chemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Biopolymer Synthesis and Applications
Authors: Luana Malacaria | Giuseppina Anna Corrente | Amerigo Beneduci | Emilia Furia | Tiziana Marino | Gloria Mazzone
Source: Molecules (review, 2021-04-29)
Field: Chemistry — Organic Chemistry

A Review on Coordination Properties of Al(III) and Fe(III) toward Natural Antioxidant Molecules: Experimental and Theoretical Insights This review focuses on the ability of some natural antioxidant molecules (i.e., hydroxycinnamic acids, coumarin-3-carboxylic acid, quercetin, luteolin and curcumin) to form Al(III)- and Fe(III)-complexes with the aim of evaluating the coordination properties from a combined experimental and theoretical point of view. Despite the contributions of previous studies on the chemical properties and biological activity of these metal complexes involving such natural antioxidants, further detailed relationships between the structure and properties are still required. In this context, the investigation on the coordination properties of Al(III) and Fe(III) toward these natural antioxidant molecules might deserve high interest to design water soluble molecule-based metal carriers that can improve the metal's intake and/or its removal in living organisms. Antioxidant ; Context (archaeology) ; Molecule ; Curcumin ; Chemistry ; Metal ; Coordination complex ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Biochemistry ; Biology Free Radicals and Antioxidants ; Metal complexes synthesis and properties ; Thermal and Kinetic Analysis
Authors: Chaofang Dong | Yucheng Ji | Xin Wei | Aoni Xu | Dihao Chen | Li Ni | Decheng Kong | Xiejing Luo | Kui Xiao | Xiaogang Li
Source: Corrosion Communications (article, 2021-06-01)
Field: Materials Science — Metals and Alloys

Integrated computation of corrosion: Modelling, simulation and applications In the last decade, integrated computation of corrosion has made significant progress towards the atomic-scale clarification of corrosion mechanisms and computer-aided designing of advanced materials with excellent corrosion resistance. This review focuses on the theoretical calculation methods and developing tendency in corrosion study, and three specific applications are presented. First-principle techniques combined with molecular dynamics method, peridynamic theory and finite element method provide multiscale models to investigate micro-mechanisms of stress corrosion cracking and hydrogen-induced cracking. Calculations of passivity and passive film breakdown are elaborated through point defects diffusion and its correlation of the energy level degeneracy. By surveying publications, the artificial intelligence technology is pointed out how the computer can pave the way of predicting corrosion degrees as well as designing new corrosion resistant materials. To get better and efficient development of integrated computation of corrosion, extensive cooperation and powerful data infrastructure are needed by stronger collaboration in the future. Corrosion ; Computation ; Passivity ; Stress corrosion cracking ; Computer science ; Cracking ; Materials science ; Scale (ratio) ; Mechanical engineering ; Engineering ; Metallurgy ; Algorithm ; Composite material ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Material Properties and Failure Mechanisms
Authors: Kunal Pal | Deepti Bharti | Preetam Sarkar | Arfat Anis | Doman Kim | Renata Chałas | Paweł Maksymiuk | Piotr Stachurski | Maciej Jarzębski
Source: International Journal of Molecular Sciences (review, 2021-10-11)
Field: Materials Science — Biomaterials

Selected Applications of Chitosan Composites Chitosan is one of the emerging materials for various applications. The most intensive studies have focused on its use as a biomaterial and for biomedical, cosmetic, and packaging systems. The research on biodegradable food packaging systems over conventional non-biodegradable packaging systems has gained much importance in the last decade. The deacetylation of chitin, a polysaccharide mainly obtained from crustaceans and shrimp shells, yields chitosan. The deacetylation process of chitin leads to the generation of primary amino groups. The functional activity of chitosan is generally owed to this amino group, which imparts inherent antioxidant and antimicrobial activity to the chitosan. Further, since chitosan is a naturally derived polymer, it is biodegradable and safe for human consumption. Food-focused researchers are exploiting the properties of chitosan to develop biodegradable food packaging systems. However, the properties of packaging systems using chitosan can be improved by adding different additives or blending chitosan with other polymers. In this review, we report on the different properties of chitosan that make it suitable for food packaging applications, various methods to develop chitosan-based packaging films, and finally, the applications of chitosan in developing multifunctional food packaging materials. Here we present a short overview of the chitosan-based nanocomposites, beginning with principal properties, selected preparation techniques, and finally, selected current research. Chitosan ; Chitin ; Food packaging ; Materials science ; Biomaterial ; Polymer ; Nanotechnology ; Chemistry ; Food science ; Composite material ; Organic chemistry Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Advanced Sensor and Energy Harvesting Materials
Authors: Alastair J. McMillan | Martyna Sieńkowska | Piero Di Lorenzo | Gemma K. Gransbury | Nicholas F. Chilton | Michela Salamone | Alessandro Ruffoni | Massimo Bietti | Daniele Leonori
Source: Angewandte Chemie International Edition (article, 2021-01-18)
Field: Chemistry — Organic Chemistry

Practical and Selective sp<sup>3</sup>C−H Bond Chlorination via Aminium Radicals The introduction of chlorine atoms into organic molecules is fundamental to the manufacture of industrial chemicals, the elaboration of advanced synthetic intermediates and also the fine-tuning of physicochemical and biological properties of drugs, agrochemicals and polymers. We report here a general and practical photochemical strategy enabling the site-selective chlorination of sp<sup>3</sup> C-H bonds. This process exploits the ability of protonated N-chloroamines to serve as aminium radical precursors and also radical chlorinating agents. Upon photochemical initiation, an efficient radical-chain propagation is established allowing the functionalization of a broad range of substrates due to the large number of compatible functionalities. The ability to synergistically maximize both polar and steric effects in the H-atom transfer transition state through appropriate selection of the aminium radical has provided the highest known selectivity in radical sp<sup>3</sup> C-H chlorination. Chemistry ; Radical ; Steric effects ; Protonation ; Selectivity ; Surface modification ; Molecule ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Ion Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods
Authors: Yunpeng Qu | Zhongyang Wang | Peitao Xie | Zongxiang Wang | Runhua Fan
Source: Composites Science and Technology (article, 2021-10-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultraweakly and fine-tunable negative permittivity of polyaniline/nickel metacomposites with high-frequency diamagnetic response Permittivity ; Polyaniline ; Materials science ; Relative permittivity ; Diamagnetism ; Drude model ; Plasma oscillation ; Condensed matter physics ; Dielectric ; Oscillation (cell signaling) ; Microwave ; Electromagnetic shielding ; Nuclear magnetic resonance ; Plasma ; Composite material ; Optoelectronics ; Magnetic field ; Physics ; Chemistry Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Dielectric materials and actuators
Authors: Fernando Silva | Mariana Matos | Bruno A. Pereira | Cláudia Ralo | Daniela Pequito | Nuno C. Marques | Gilda Carvalho | Maria A.M. Reis
Source: Chemical Engineering Journal (article, 2021-08-21)
Field: Materials Science — Biomaterials

An integrated process for mixed culture production of 3-hydroxyhexanoate-rich polyhydroxyalkanoates from fruit waste Polyhydroxyalkanoates ; Chemistry ; Acidogenesis ; Biomass (ecology) ; Effluent ; Pulp and paper industry ; Fermentation ; Waste management ; Food science ; Anaerobic digestion ; Organic chemistry ; Agronomy ; Bacteria ; Biology biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Enzyme Catalysis and Immobilization
Authors: Congzhe Zhang | Duo‐Sheng Wang | Wan‐Chen Cindy Lee | Alexander M. McKillop | X. Peter Zhang
Source: Journal of the American Chemical Society (article, 2021-07-14)
Field: Chemistry — Organic Chemistry

Controlling Enantioselectivity and Diastereoselectivity in Radical Cascade Cyclization for Construction of Bicyclic Structures Radical cascade cyclization reactions are highly attractive synthetic tools for the construction of polycyclic molecules in organic synthesis. While it has been successfully implemented in diastereoselective synthesis of natural products and other complex compounds, radical cascade cyclization faces a major challenge of controlling enantioselectivity. As the first application of metalloradical catalysis (MRC) for controlling enantioselectivity as well as diastereoselectivity in radical cascade cyclization, we herein report the development of a Co(II)-based catalytic system for asymmetric radical bicyclization of 1,6-enynes with diazo compounds. Through the fine-tuning of <i>D</i><sub>2</sub>-symmetric chiral amidoporphyrins as the supporting ligands, the Co(II)-catalyzed radical cascade process, which proceeds in a single operation under mild conditions, enables asymmetric construction of multisubstituted cyclopropane-fused tetrahydrofurans bearing three contiguous stereogenic centers, including two all-carbon quaternary centers, in high yields with excellent stereoselectivities. Combined computational and experimental studies have shed light on the underlying stepwise radical mechanism for this new Co(II)-based cascade bicyclization that involves the relay of several Co-supported C-centered radical intermediates, including α-, β-, γ-, and ε-metalloalkyl radicals. The resulting enantioenriched cyclopropane-fused tetrahydrofurans that contain a trisubstituted vinyl group at the bridgehead, as showcased in several stereospecific transformations, may serve as useful intermediates for stereoselective organic synthesis. The successful demonstration of this new asymmetric radical process via Co(II)-MRC points out a potentially general approach for controlling enantioselectivity as well as diastereoselectivity in synthetically attractive radical cascade reactions. Stereocenter ; Chemistry ; Radical cyclization ; Cyclopropane ; Stereoselectivity ; Cascade ; Combinatorial chemistry ; Radical ; Cyclopropanation ; Stereochemistry ; Catalysis ; Cascade reaction ; Enantioselective synthesis ; Organic chemistry ; Ring (chemistry) Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Radical Photochemical Reactions
Authors: Aiting Kai | Benjamin D. Egleston | Andrew Tarzia | Rob Clowes | Michael E. Briggs | Kim E. Jelfs | Andrew I. Cooper | Rebecca L. Greenaway
Source: Advanced Functional Materials (article, 2021-09-18)
Field: Materials Science — Materials Chemistry

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles Abstract The dispersion of particulate porous solids in size‐excluded liquids has emerged as a method to create Type III porous liquids, mostly using insoluble microporous materials such as metal–organic frameworks and zeolites. Here, the first examples of Type III porous liquids based on porous organic cages (POCs) are presented. By exploiting the solution processability of the POCs, racemic and quasiracemic cage microparticles are formed by chiral recognition. Dispersion of these porous microparticles in a range of size‐excluded liquids, including oils and ionic liquids, forms stable POC‐based Type III porous liquids. The flexible pairing between the solid POC particles and a carrier liquid allows the formation of a range of compositions, pore sizes, and other physicochemical properties to suit different applications and operating conditions. For example, it is shown that porous liquids with relatively low viscosities or high thermal stability can be produced. A 12.5 wt% Type III porous liquid comprising racemic POC microparticles and an ionic liquid, [BPy][NTf 2 ], shows a CO 2 working capacity (104.30 µmol g L −1 ) that is significantly higher than the neat ionic liquid (37.27 µmol g L −1 ) between 25 and 100 °C. This liquid is colloidally stable and can be recycled at least ten times without loss of CO 2 capacity. Materials science ; Ionic liquid ; Porosity ; Microporous material ; Chemical engineering ; Dispersion (optics) ; Porous medium ; Thermal stability ; Organic chemistry ; Composite material ; Chemistry ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Chenyang Tang | Kalliopi Kousi | Dragos Neagu | Ian S. Metcalfe
Source: Chemistry - A European Journal (review, 2021-01-15)
Field: Materials Science — Materials Chemistry

Trends and Prospects of Bimetallic Exsolution Supported bimetallic nanoparticles used for various chemical transformations appear to be more appealing than their monometallic counterparts, because of their unique properties mainly originating from the synergistic effects between the two different metals. Exsolution, a relatively new preparation method for supported nanoparticles, has earned increasing attention for bimetallic systems in the past decade, not only due to the high stability of the resulting nanoparticles but also for the potential to control key particle properties (size, composition, structure, morphology, etc.). In this review, we summarize the trends and advances on exsolution of bimetallic systems and provide prospects for future studies in this field. Bimetallic strip ; Nanoparticle ; Materials science ; Nanotechnology ; Particle (ecology) ; Computer science ; Metallurgy ; Metal ; Geology Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: D. Goll | Felix Trauter | Timo Bernthaler | Jochen Schanz | Harald Riegel | Gerhard Schneider
Source: Micromachines (article, 2021-05-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Additive Manufacturing of Bulk Nanocrystalline FeNdB Based Permanent Magnets Lab scale additive manufacturing of Fe-Nd-B based powders was performed to realize bulk nanocrystalline Fe-Nd-B based permanent magnets. For fabrication a special inert gas process chamber for laser powder bed fusion was used. Inspired by the nanocrystalline ribbon structures, well-known from melt-spinning, the concept was successfully transferred to the additive manufactured parts. For example, for Nd16.5-Pr1.5-Zr2.6-Ti2.5-Co2.2-Fe65.9-B8.8 (excess rare earth (RE) = Nd, Pr; the amount of additives was chosen following Magnequench (MQ) powder composition) a maximum coercivity of <i>µ</i><sub>0</sub><i>H</i><sub>c</sub> = 1.16 T, remanence <i>J</i><sub>r</sub> = 0.58 T and maximum energy density of (<i>BH</i>)<sub>max</sub> = 62.3 kJ/m<sup>3</sup> have been achieved. The most important prerequisite to develop nanocrystalline printed parts with good magnetic properties is to enable rapid solidification during selective laser melting. This is made possible by a shallow melt pool during laser melting. Melt pool depths as low as 20 to 40 µm have been achieved. The printed bulk nanocrystalline Fe-Nd-B based permanent magnets have the potential to realize magnets known so far as polymer bonded magnets without polymer. Nanocrystalline material ; Materials science ; Magnet ; Coercivity ; Remanence ; Ribbon ; Melt spinning ; Fabrication ; Selective laser melting ; Composite material ; Nanotechnology ; Magnetization ; Magnetic field ; Microstructure ; Spinning ; Mechanical engineering ; Condensed matter physics Magnetic Properties of Alloys ; Metallic Glasses and Amorphous Alloys ; Metallurgical and Alloy Processes