jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Santosh Kumar Sahu | P.S. Rama Sreekanth
Source: Heliyon (article, 2023-02-26)
Field: Materials Science — Polymers and Plastics

Evaluation of tensile properties of spherical shaped SiC inclusions inside recycled HDPE matrix using FEM based representative volume element approach In the current study, a FEM-based representative volume element (RVE) technique is used to evaluate the elastic modulus of recycled high-density polyethylene (rHDPE) filled spherical-shaped shaped silicon carbide (SiC). In the ANSYS 2019, the material designer (MD) module is used to generate a 3D RVE of 500 × 500 × 500 μm cuboid, with randomly dispersed spherical SiC particles (i.e., 10, 15, 20, and 30% volume fractions) inside rHDPE. The Young's modulus values extracted from the RVE technique at various volume % are substantially nearer to experimental data than other micromechanical models. The tensile performance of the composite is simulated, and it was noted that the maximum equivalent stress of 4.1133 MPa for rHDPE/30% SiC composite, which is decreased to 13.8, 7.8 and 6.8% for rHDPE/10% SiC, rHDPE/15% SiC and rHDPE/20% SiC composite respectively. The results are astounding for immediate application in the relevant field of interest. Materials science ; Representative elementary volume ; Composite material ; Ultimate tensile strength ; High-density polyethylene ; Silicon carbide ; Composite number ; Finite element method ; Volume (thermodynamics) ; Modulus ; Young's modulus ; Cuboid ; Polyethylene ; Structural engineering ; Geometry ; Microstructure ; Mathematics Natural Fiber Reinforced Composites ; Advanced ceramic materials synthesis ; Mechanical Behavior of Composites
Authors: Jian Wang | Amit Misra
Source: Current Opinion in Solid State and Materials Science (article, 2023-01-10)
Field: Materials Science — Materials Chemistry

Plastic homogeneity in nanoscale heterostructured binary and multicomponent metallic eutectics: An overview Materials science ; Eutectic system ; Plasticity ; Composite material ; Slip (aerodynamics) ; Nanoscopic scale ; Deformation mechanism ; Ultimate tensile strength ; Lamellar structure ; Dislocation ; Strain hardening exponent ; Microstructure ; Nanotechnology ; Thermodynamics Microstructure and mechanical properties ; Aluminum Alloy Microstructure Properties ; Aluminum Alloys Composites Properties
Authors: Chunxia Dai | Jun Sun | Xingyi Huang | Xiaorui Zhang | Xiaoyu Tian | Wei Wang | Jing‐Tao Sun | Yu Luan
Source: Foods (article, 2023-08-04)
Field: Chemistry — Analytical Chemistry

Application of Hyperspectral Imaging as a Nondestructive Technology for Identifying Tomato Maturity and Quantitatively Predicting Lycopene Content Maturity is a crucial indicator in assessing the quality of tomatoes, and it is closely related to lycopene content. Using hyperspectral imaging, this study aimed to monitor tomato maturity and predict its lycopene content at different maturity stages. Standard normal variable (SNV) transformation was applied to preprocess the hyperspectral data. Then, using competitive adaptive reweighted sampling (CARS), the characteristic wavelengths were selected to simplify the calibration models. Based on the full and characteristic wavelengths, a support vector classifier (SVC) model was developed to determine tomato maturity qualitatively. The results demonstrated that the classification accuracy using the characteristic wavelength led to the obtention of better results with an accuracy of 95.83%. In addition, the support vector regression (SVR) and partial least squares regression (PLSR) models were utilized to predict lycopene content. With a coefficient of determination for prediction (R<sup>2</sup><sub>P</sub>) of 0.9652 and a root mean square error for prediction (RMSEP) of 0.0166 mg/kg, the SVR model exhibited the best quantitative prediction capacity based on the characteristic wavelengths. Following this, a visual distribution map was created to evaluate the lycopene content in tomato fruit intuitively. The results demonstrated the viability of hyperspectral imaging for detecting tomato maturity and quantitatively predicting the lycopene content during storage. Lycopene ; Hyperspectral imaging ; Partial least squares regression ; Support vector machine ; Mathematics ; Artificial intelligence ; Pattern recognition (psychology) ; Coefficient of determination ; Calibration ; Biological system ; Computer science ; Carotenoid ; Statistics ; Food science ; Chemistry ; Biology Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities
Authors: Kent Coombs | Cristina Rodriguez-Quijada | Jason O. Clevenger | Alexis F. Sauer-Budge
Source: Microorganisms (review, 2023-08-03)
Field: Chemistry — Organic Chemistry

Current Understanding of Potential Linkages between Biocide Tolerance and Antibiotic Cross-Resistance Antimicrobials (e.g., antibiotics and biocides) are invaluable chemicals used to control microbes in numerous contexts. Because of the simultaneous use of antibiotics and biocides, questions have arisen as to whether environments commonly treated with biocides (e.g., hospitals, food processing, wastewater, agriculture, etc.) could act as a reservoir for the development of antibiotic cross-resistance. Theoretically, cross-resistance could occur if the mechanism of bacterial tolerance to biocides also resulted in antibiotic resistance. On the other hand, biocides would likely present a higher evolutionary barrier to the development of resistance given the different modes of action between biocides and antibiotics and the broad-based physicochemical effects associated with most biocides. Published studies have shown that the induction of biocide tolerance in a laboratory can result in cross-resistance to some antibiotics, most commonly hypothesized to be due to efflux pump upregulation. However, testing of environmental isolates for biocide tolerance and antibiotic cross-resistance has yielded conflicting results, potentially due to the lack of standardized testing. In this review, we aim to describe the state of the science on the potential linkage between biocide tolerance and antibiotic cross-resistance. Questions still remain about whether the directed evolution of biocide tolerance and the associated antibiotic cross-resistance in a laboratory are or are not representative of real-world settings. Thus, research should continue to generate informative data to guide policies and preserve these tools' utility and availability. Biocide ; Antibiotics ; Antibiotic resistance ; Efflux ; Cross-resistance ; Microbiology ; Resistance (ecology) ; Biology ; Biotechnology ; Toxicology ; Medicine ; Ecology ; Genetics Antimicrobial agents and applications ; Pharmaceutical and Antibiotic Environmental Impacts ; Bacterial biofilms and quorum sensing
Authors: Jing Cheng Zhang | Geng‐Bo Wu | Mu Ku Chen | Xiaoyu Che | Yao Liang | Din Ping Tsai | Chi Hou Chan
Source: Electromagnetic Science (article, 2023-09-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic Wave Tailoring: From One Dimension to Multiple Dimensions Metasurfaces, known as arrays of subwavelength antennas, provide a wide range of options for controlling electromagnetic waves and effectively reducing the size and complexity of electromagnetic devices. Metasurfaces can manipulate five degrees of freedom of electromagnetic waves: amplitude, wavelength, polarization, phase, and orbital angular momentum; these are customized to provide a variety of remarkable functionalities, including metalenses and meta-holograms. With the advancement of simultaneously manipulating two or more degrees of freedom of the electromagnetic field, there has been a significant increase in the amount of information that electromagnetic waves can carry. The wavefront can be precisely tailored for specific applications, facilitating new possibilities for innovative applications with high performance and diverse functionalities, such as full-color vectorial meta-holograms achieved by a single-layer metasurface. This review briefly overviews the latest developments in metasurfaces, categorizing them based on their various degrees of freedom used to manipulate the electromagnetic waves. The use of metasurfaces to control electromagnetic waves from one dimension to multiple dimensions is systematically explored. The challenges and opportunities for future research are discussed. Electromagnetic radiation ; Wavefront ; Polarization (electrochemistry) ; Electromagnetic field ; Physics ; Holography ; Degrees of freedom (physics and chemistry) ; Optics ; Computer science ; Wavelength Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Sandip Thite | Yogesh Suryawanshi | Kailas Patil | Prawit Chumchu
Source: Data in Brief (article, 2023-10-15)
Field: Chemistry — Inorganic Chemistry

Coconut (Cocos nucifera) tree disease dataset: A dataset for disease detection and classification for machine learning applications The ``Coconut (<i>Cocos nucifera</i>) Tree Disease Dataset'' comprises 5,798 images across five disease categories: ``Bud Root Dropping,'' ``Bud Rot,'' ``Gray Leaf Spot,'' ``Leaf Rot,'' and ``Stem Bleeding.'' This dataset is intended for machine learning applications, facilitating disease detection and classification in coconut trees. The dataset's diversity and size make it suitable for training and evaluating disease detection models. The availability of this dataset will support advancements in plant pathology and aid in the sustainable management of coconut plantations. By providing a valuable resource for researchers, this dataset contributes to improved disease management and sustainable coconut plantation practices. Cocos nucifera ; Tree (set theory) ; Computer science ; Machine learning ; Artificial intelligence ; Pattern recognition (psychology) ; Biology ; Botany ; Mathematics Coconut Research and Applications ; Smart Agriculture and AI ; Date Palm Research Studies
Authors: Zhuomeng Liu | Shewei Xin | Yongqing Zhao
Source: Metals (review, 2023-12-05)
Field: Materials Science — Materials Chemistry

Research Progress on the Creep Resistance of High-Temperature Titanium Alloys: A Review High-temperature titanium alloys are one of the most important research directions in the field of high-temperature aerospace alloys. They are mainly used in high-temperature-resistant components, such as blade disks, blades, and casings of aero-engines, and are key materials in a new generation of high thrust-to-weight ratio aero-engines. In the service environment of engineering applications, the creep resistance of high-temperature titanium alloys is one of the most important characteristic indicators. This paper reviews and analyzes the research status and progress on the creep properties of typical high-temperature titanium alloys in service in recent years. The effects of the creep parameters, alloy composition, and microstructure on the creep behavior of high-temperature titanium alloys are discussed, and various possible mechanisms for increasing the creep resistance of high-temperature titanium alloys are summarized. Creep ; Materials science ; Titanium alloy ; Metallurgy ; Aerospace ; Titanium ; Microstructure ; Alloy ; Aerospace engineering ; Engineering Titanium Alloys Microstructure and Properties ; Aluminum Alloy Microstructure Properties ; High Temperature Alloys and Creep
Authors: Linda Berg Luecke | Matthew Waas | Jack Littrell | Melinda Wojtkiewicz | Chase Castro | Maria Burkovetskaya | Erin N. Schuette | Amanda R. Buchberger | Jared M. Churko | Upendra Chalise | Michelle Waknitz | Shelby R. Konfrst | Roald Teuben | Justin Morrissette‐McAlmon | Claudius Mahr | Daniel R. Anderson | Kenneth R. Boheler | Rebekah L. Gundry
Source: Nature Cardiovascular Research (article, 2023-01-16)
Field: Chemistry — Spectroscopy

Surfaceome mapping of primary human heart cells with CellSurfer uncovers cardiomyocyte surface protein LSMEM2 and proteome dynamics in failing hearts Cardiac cell surface proteins are drug targets and useful biomarkers for discriminating among cellular phenotypes and disease states. Here we developed an analytical platform, CellSurfer, that enables quantitative cell surface proteome (surfaceome) profiling of cells present in limited quantities, and we apply it to isolated primary human heart cells. We report experimental evidence of surface localization and extracellular domains for 1,144 <i>N</i>-glycoproteins, including cell-type-restricted and region-restricted glycoproteins. We identified a surface protein specific for healthy cardiomyocytes, LSMEM2, and validated an anti-LSMEM2 monoclonal antibody for flow cytometry and imaging. Surfaceome comparisons among pluripotent stem cell derivatives and their primary counterparts highlighted important differences with direct implications for drug screening and disease modeling. Finally, 20% of cell surface proteins, including LSMEM2, were differentially abundant between failing and non-failing cardiomyocytes. These results represent a rich resource to advance development of cell type and organ-specific targets for drug delivery, disease modeling, immunophenotyping and in vivo imaging. Proteome ; Cell ; Induced pluripotent stem cell ; Biology ; Cell biology ; Flow cytometry ; Cell type ; Glycoprotein ; Monoclonal antibody ; In vivo ; Cluster of differentiation ; Computational biology ; Antibody ; Molecular biology ; Bioinformatics ; Immunology ; Biochemistry ; Embryonic stem cell ; Genetics Advanced Proteomics Techniques and Applications ; Advanced Electron Microscopy Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Yu Jin | Victor Wen‐zhe Yu | Marco Govoni | Andrew Xu | Giulia Galli
Source: Journal of Chemical Theory and Computation (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory We present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects. Excited state ; Time-dependent density functional theory ; Density functional theory ; Semiconductor ; Vacancy defect ; Silicon carbide ; Materials science ; Crystallographic defect ; Diamond ; Spin (aerodynamics) ; Atomic physics ; Molecular physics ; Condensed matter physics ; Chemistry ; Physics ; Optoelectronics ; Computational chemistry Diamond and Carbon-based Materials Research ; Semiconductor materials and devices ; Electronic and Structural Properties of Oxides
Authors: Meng Li | Pingxiu Zhang | Qianfang Wang | Ningya Yu | Xiaomin Zhang | Shengpei Su
Source: Polymers (article, 2023-04-28)
Field: Materials Science — Materials Chemistry

Electrospinning Novel Sodium Alginate/MXene Nanofiber Membranes for Effective Adsorption of Methylene Blue Understanding how to develop highly efficient and robust adsorbents for the removal of organic dyes in wastewater is crucial in the face of the rapid development of industrialization. Herein, d-Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> nanosheets (MXene) were combined with sodium alginate (SA), followed by electrospinning and successive Ca<sup>2+</sup>-mediated crosslinking, giving rise to a series of SA/MXene nanofiber membranes (NMs). The effects of the MXene content of the NMs on the adsorption performance for methylene blue (MB) were investigated systemically. Under the optimum MXene content of 0.74 wt.%, SA/MXene NMs possessed an MB adsorption capacity of 440 mg/g, which is much higher than SA/MXene beads with the same MXene content, pristine MXene, or electrospinning SA NMs. Furthermore, the optimum SA/MXene NMs showed excellent reusability. After the adsorbent was reused ten times, both the MB adsorption capacity and removal rate could remain at 95% of the levels found in the fresh samples, which indicates that the electrospinning technique has great potential for developing biomass-based adsorbents with high efficiency. Electrospinning ; Adsorption ; Nanofiber ; Methylene blue ; Membrane ; Chemical engineering ; Materials science ; Photocatalysis ; Chemistry ; Nanotechnology ; Composite material ; Polymer ; Catalysis ; Organic chemistry MXene and MAX Phase Materials ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Simona Felletti | Matteo Spedicato | Desiree Bozza | Chiara De Luca | Francesco Presini | Pier Paolo Giovannini | Marco Carraro | Marco Macis | Alberto Cavazzini | Martina Catani | Antônio Ricci | Walter Cabri
Source: Journal of Chromatography A (article, 2023-10-29)
Field: Chemistry — Spectroscopy

Dimethyl carbonate as a green alternative to acetonitrile in reversed-phase liquid chromatography. Part I: Separation of small molecules Nowadays, environmental problems are drawing the attention of governments and international organisations, which are therefore encouraging the transition to green industrial processes and approaches. In this context, chemists can help indicate a suitable direction. Beside the efforts focused on greening synthetic approaches, currently also analytical techniques and separations are under observation, especially those employing large volumes of organic solvents, such as reversed-phase liquid chromatography (RPLC). Acetonitrile has always been considered the best performing organic modifier for RPLC applications, due to its chemical features (complete miscibility in water, UV transparency, low viscosity etc); nevertheless, it suffers of severe shortcomings, and most importantly, it does not fully comply with Environmental, Health and Safety (EHS) requirements. For these reasons, alternative greener solvents are being investigated, especially easily available alcohols. In this work, chromatographic performance of the most common solvents used in reversed-phase chromatography, i.e., acetonitrile, ethanol and isopropanol, have been compared to a scarcely used solvent, dimethyl carbonate (DMC). The analytes of interest were two small molecules, caffeine and paracetamol, whose kinetics and retention behaviour obtained with the four solvents have been compared, and all contributions to band broadening have been assessed. Results about kinetic performance are very promising, indicating that a small amount (7 % v/v) of DMC is able to produce the same efficiency as a 2.5-times larger ACN volume (18 % v/v), and larger efficiency than alcohols. This paper reports, for the first time, fundamental studies concerning the mass transfer phenomena when DMC is used as an organic solvent in RPLC, and, together with the companion paper, represents the results of a research whose final aim was to discover whether DMC is suitable for chromatographic applications both in linear and preparative conditions. Chemistry ; Acetonitrile ; Solvent ; Dimethyl carbonate ; Context (archaeology) ; Reversed-phase chromatography ; Chromatography ; High-performance liquid chromatography ; Phase (matter) ; Organic chemistry ; Catalysis Analytical Chemistry and Chromatography ; Chemistry and Chemical Engineering ; Crystallization and Solubility Studies
Authors: Lucy A. Harwood | Ziyue Xiong | Kirsten E. Christensen | Ruiyao Wang | Luet‐Lok Wong | Jeremy Robertson
Source: Journal of the American Chemical Society (article, 2023-12-05)
Field: Chemistry — Inorganic Chemistry

Selective P450<sub>BM3</sub> Hydroxylation of Cyclobutylamine and Bicyclo[1.1.1]pentylamine Derivatives: Underpinning Synthetic Chemistry for Drug Discovery Achieving single-step syntheses of a set of related compounds divergently and selectively from a common starting material affords substantial efficiency gains when compared with preparing those same compounds by multiple individual syntheses. In order for this approach to be realized, complementary reagent systems must be available; here, a panel of engineered P450<sub>BM3</sub> enzymes is shown to fulfill this remit in the selective C-H hydroxylation of cyclobutylamine derivatives at chemically unactivated sites. The oxidations can proceed with high regioselectivity and stereoselectivity, producing valuable bifunctional intermediates for synthesis and applications in fragment-based drug discovery. The process also applies to bicyclo[1.1.1]pentyl (BCP) amine derivatives to achieve the first direct enantioselective functionalization of the bridging methylenes and open a short and efficient route to chiral BCP bioisosteres for medicinal chemistry. The combination of substrate, enzyme, and reaction engineering provides a powerful general platform for small-molecule elaboration and diversification. Chemistry ; Regioselectivity ; Hydroxylation ; Enantioselective synthesis ; Combinatorial chemistry ; Bicyclic molecule ; Drug discovery ; Stereoselectivity ; Stereochemistry ; Bifunctional ; Biocatalysis ; Amine gas treating ; Organic chemistry ; Enzyme ; Reaction mechanism ; Catalysis Asymmetric Hydrogenation and Catalysis ; Pharmacogenetics and Drug Metabolism ; Catalytic C–H Functionalization Methods
Authors: Rudolf Vrabec | Gerald Blunden | Lucie Cahlíková
Source: International Journal of Molecular Sciences (review, 2023-02-23)
Field: Chemistry — Organic Chemistry

Natural Alkaloids as Multi-Target Compounds towards Factors Implicated in Alzheimer’s Disease Alzheimer's disease (AD) is the most common cause of dementia in elderly people; currently, there is no efficient treatment. Considering the increase in life expectancy worldwide AD rates are predicted to increase enormously, and thus the search for new AD drugs is urgently needed. A great amount of experimental and clinical evidence indicated that AD is a complex disorder characterized by widespread neurodegeneration of the CNS, with major involvement of the cholinergic system, causing progressive cognitive decline and dementia. The current treatment, based on the cholinergic hypothesis, is only symptomatic and mainly involves the restoration of acetylcholine (ACh) levels through the inhibition of acetylcholinesterase (AChE). Since the introduction of the Amaryllidaceae alkaloid galanthamine as an antidementia drug in 2001, alkaloids have been one of the most attractive groups for searching for new AD drugs. The present review aims to comprehensively summarize alkaloids of various origins as multi-target compounds for AD. From this point of view, the most promising compounds seem to be the β-carboline alkaloid harmine and several isoquinoline alkaloids since they can simultaneously inhibit several key enzymes of AD's pathophysiology. However, this topic remains open for further research on detailed mechanisms of action and the synthesis of potentially better semi-synthetic analogues. Acetylcholinesterase ; Dementia ; Cholinergic ; Alkaloid ; Disease ; Neuroscience ; Neurodegeneration ; Pharmacology ; Alzheimer's disease ; Drug ; Medicine ; Psychology ; Biology ; Biochemistry ; Internal medicine ; Enzyme Chemical synthesis and alkaloids ; Cholinesterase and Neurodegenerative Diseases ; Synthesis and bioactivity of alkaloids