jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: P. A. Krishna Moorthy | Helen P. Kavitha
Source: ACS Omega (article, 2023-04-17)
Field: Materials Science — Materials Chemistry

Comparative Evaluation of Bioefficiency and Photocatalytic Activity of Green Synthesized Bismuth Oxide Nanoparticles Using Three Different Leaf Extracts Nanotechnology has emerged as a promising method for wastewater recycling. In this line, the current study emphasizes the leaf-extract-mediated biosynthesis of bismuth oxide nanostructures (BiONPs) using three different plants, namely <i>Coldenia procumbens</i> <i>Linn</i> (Creeping Coldenia), <i>Citrus limon</i> (Lemon), and <i>Murraya koenigii</i> (Curry) through a greener approach and evaluates their biological properties as well as photocatalytic performance for the first time. As-synthesized BiONPs were physiochemically characterized using UV-visible spectroscopy, Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), and high-resolution transmission electron microscopy (HRTEM) with energy dispersive X-ray analysis (EDAX). Using the well diffusion method, research on the antibacterial efficiency of BiONPs against human pathogenic Gram-positive bacteria, such as <i>Staphylococcus aureus</i> and <i>Enterococcus faecalis</i>, and Gram-negative bacteria, including <i>Escherichia coli</i> and <i>Klebsiella pneumonia</i>, revealed that Gram-negative bacteria exhibited relatively strong activity. The larvicidal activity assessed against <i>Aedes aegypti</i> and <i>Aedes albopictus</i> mosquito larvae reveals promising larvicidal activity with a minimal dosage of BiONPs with LC<sub>50</sub> values of 5.53 and 19.24 ppm, respectively, after 24 h of exposure. The excellent photocatalytic activity of as-synthesized BiONPs was demonstrated through the photodegradation of malachite green (MG) and methylene blue (MB) dyes with respective degradation performance parameters of 70 and 90%. The biogenic synthetic approach reported here enables the scalable commercial synthesis of bismuth nanostructures for their widespread use in catalysis for wastewater treatment and environmental cleanup. Photocatalysis ; Nuclear chemistry ; Antibacterial activity ; High-resolution transmission electron microscopy ; Enterococcus faecalis ; Fourier transform infrared spectroscopy ; Materials science ; Photodegradation ; Chemistry ; Bacteria ; Catalysis ; Biology ; Organic chemistry ; Nanotechnology ; Transmission electron microscopy ; Escherichia coli ; Chemical engineering ; Biochemistry Magnesium Oxide Properties and Applications ; Nanoparticles: synthesis and applications ; Pigment Synthesis and Properties
Authors: Jie Su | Pin Lyu | Jiong Lu
Source: Precision Chemistry (review, 2023-10-24)
Field: Materials Science — Materials Chemistry

Atomically Precise Imprinting π-Magnetism in Nanographenes via Probe Chemistry The precise generation and harnessing of carbon magnetism at the single-molecule level have been captivating areas of research in chemistry and nanotechnology. However, the realization of magnetic nanographenes, also known as single-molecule π-magnets, through solution-based synthesis has proven challenging because of their high reactivity and insolubility tendency. Recent advancements in on-surface chemistry and scanning probe techniques have significantly propelled the fabrication of carbon-based magnetic nanostructures to offer a rich platform to probe quantum π-magnetism at the single-molecule level. Atomic manipulation, also referred to as probe chemistry, stands as an exciting and essential approach in the toolbox of on-surface chemistry. This approach enables site-selective chemical reactions, thereby allowing for the atomically precise imprinting and tailoring π-magnetism in a variety of nanographenes. This review highlights the recent achievements in the precise synthesis of single-molecule π-magnets using atomic manipulation. Furthermore, we also provide an outlook on the future of probe chemistry in the fabrication of this intriguing class of magnetic nanographenes, featuring designer quantum magnetism. Magnetism ; Nanotechnology ; Fabrication ; Chemistry ; Molecule ; Materials science ; Physics ; Organic chemistry Graphene research and applications ; Surface Chemistry and Catalysis ; Molecular Junctions and Nanostructures
Authors: Pinelopi Moutzouri | Manuel Cordova | Bruno Simões de Almeida | Daria Torodii | Lyndon Emsley
Source: Angewandte Chemie International Edition (article, 2023-03-16)
Field: Chemistry — Spectroscopy

Two‐dimensional Pure Isotropic Proton Solid State NMR One key bottleneck of solid-state NMR spectroscopy is that <sup>1</sup> H NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We have recently suggested a new approach to tackle this problem. More specifically, we parametrically mapped errors leading to residual dipolar broadening into a second dimension and removed them in a correlation experiment. In this way pure isotropic proton (PIP) spectra were obtained that contain only isotropic shifts and provide the highest <sup>1</sup> H NMR resolution available today in rigid solids. Here, using a deep-learning method, we extend the PIP approach to a second dimension, and for samples of L-tyrosine hydrochloride and ampicillin we obtain high resolution <sup>1</sup> H-<sup>1</sup> H double-quantum/single-quantum dipolar correlation and spin-diffusion spectra with significantly higher resolution than the corresponding spectra at 100 kHz MAS, allowing the identification of previously overlapped isotropic correlation peaks. Isotropy ; Spectral line ; Solid-state nuclear magnetic resonance ; Proton ; Chemistry ; Two-dimensional nuclear magnetic resonance spectroscopy ; Nuclear magnetic resonance spectroscopy ; NMR spectra database ; Dipole ; Resolution (logic) ; Spectroscopy ; Nuclear magnetic resonance ; Molecular physics ; Physics ; Stereochemistry ; Quantum mechanics ; Organic chemistry Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Advanced Battery Materials and Technologies
Authors: Florentina Golgovici | Aurelia Elena Tudose | Diana Diniași | Radu Nartiţă | Manuela Fulger | Ioana Demetrescu
Source: Molecules (review, 2023-01-15)
Field: Materials Science — Materials Chemistry

Aspects of Applied Chemistry Related to Future Goals of Safety and Efficiency in Materials Development for Nuclear Energy The present paper is a narrative review focused on a few important aspects and moments of trends surrounding materials and methods in sustainable nuclear energy, as an expression of applied chemistry support for more efficiency and safety. In such context, the paper is focused firstly on increasing alloy performance by modifying compositions, and elaborating and testing novel coatings on Zr alloys and stainless steel. For future generation reactor systems, the paper proposes high entropy alloys presenting their composition selection and irradiation damage. Nowadays, when great uncertainties and complex social, environmental, and political factors influence energy type selection, any challenge in this field is based on the concept of increased security and materials performance leading to more investigations into applied science. High entropy alloys ; Context (archaeology) ; Efficient energy use ; Material selection ; Sustainable development ; Field (mathematics) ; Computer science ; Engineering ; Alloy ; Materials science ; Political science ; Metallurgy Nuclear Materials and Properties ; High-Temperature Coating Behaviors ; High Entropy Alloys Studies
Authors: Priscila Gubert | Greici Gubert | R. C. de Oliveira | Isabel Cristina Oliveira Fernandes | Iverson Conrado Bezerra | Bruna de Ramos | Milena Ferreira de Lima | Daniela Teixeira Rodrigues | Adriana Farias Nunes da Cruz | Ernesto C. Pereira | Daiana Silva Ávila | D. H. Mosca
Source: Toxics (review, 2023-03-01)
Field: Materials Science — Materials Chemistry

Caenorhabditis elegans as a Prediction Platform for Nanotechnology-Based Strategies: Insights on Analytical Challenges Nanotechnology-based strategies have played a pivotal role in innovative products in different technological fields, including medicine, agriculture, and engineering. The redesign of the nanometric scale has improved drug targeting and delivery, diagnosis, water treatment, and analytical methods. Although efficiency brings benefits, toxicity in organisms and the environment is a concern, particularly in light of global climate change and plastic disposal in the environment. Therefore, to measure such effects, alternative models enable the assessment of impacts on both functional properties and toxicity. <i>Caenorhabditis elegans</i> is a nematode model that poses valuable advantages such as transparency, sensibility in responding to exogenous compounds, fast response to perturbations besides the possibility to replicate human disease through transgenics. Herein, we discuss the applications of <i>C. elegans</i> to nanomaterial safety and efficacy evaluations from one health perspective. We also highlight the directions for developing appropriate techniques to safely adopt magnetic and organic nanoparticles, and carbon nanosystems. A description was given of the specifics of targeting and treatment, especially for health purposes. Finally, we discuss <i>C. elegans</i> potential for studying the impacts caused by nanopesticides and nanoplastics as emerging contaminants, pointing out gaps in environmental studies related to toxicity, analytical methods, and future directions. Caenorhabditis elegans ; Nanotechnology ; Human health ; Biochemical engineering ; Transparency (behavior) ; Computer science ; Risk analysis (engineering) ; Replicate ; Biology ; Engineering ; Business ; Medicine ; Materials science ; Computer security Nanoparticles: synthesis and applications ; Genetics, Aging, and Longevity in Model Organisms
Authors: Mengxue Wang | Lingsha Li | Haipeng Yan | Xidi Liu | Kui Li | Ying Li | Yong You | Xulin Yang | Huijin Song | Pan Wang
Source: Polymers (article, 2023-11-25)
Field: Materials Science — Polymers and Plastics

Poly(arylene ether)s-Based Polymeric Membranes Applied for Water Purification in Harsh Environment Conditions: A Mini-Review Confronting the pressing challenge of freshwater scarcity, polymeric membrane-based water treatment technology has emerged as an essential and effective approach. Poly(arylene ether)s (PAEs) polymers, a class of high-performance engineering thermoplastics, have garnered attention in recent decades as promising membrane materials for advanced water treatment approaches. The PAE-Based membranes are employed to resist the shortages of most common polymeric membranes, such as chemical instability, structural damage, membrane fouling, and shortened lifespan when deployed in harsh environments, owing to their excellent comprehensive performance. This article presents the advancements in the research of several typical PAEs, including poly(ether ether ketone) (PEEK), polyethersulfone (PES), and poly(arylene ether nitrile) (PEN). Techniques for membrane formation, modification strategies, and applications in water treatment have been reviewed. The applications encompass processes for oil/water separation, desalination, and wastewater treatment, which involve the removal of heavy metal ions, dyes, oils, and other organic pollutants. The commendable performance of these membranes has been summarized in terms of corrosion resistance, high-temperature resistance, anti-fouling properties, and durability in challenging environments. In addition, several recommendations for further research aimed at developing efficient and robust PAE-based membranes are proposed. Arylene ; Membrane ; Materials science ; Peek ; Ether ; Fouling ; Desalination ; Chemical resistance ; Chemical engineering ; Polymer ; Polymer chemistry ; Organic chemistry ; Chemistry ; Composite material ; Engineering Synthesis and properties of polymers ; Membrane Separation Technologies ; Membrane Separation and Gas Transport
Authors: Zhenxuan Chen | Haichen Nie | Chris J. Benmore | Pamela A. Smith | Yong Du | Stephen R. Byrn | Allen C. Templeton | Yongchao Su
Source: Molecular Pharmaceutics (article, 2023-10-06)
Field: Chemistry — Spectroscopy

Probing Molecular Packing of Amorphous Pharmaceutical Solids Using X-ray Atomic Pair Distribution Function and Solid-State NMR The structural investigation of amorphous pharmaceuticals is of paramount importance in comprehending their physicochemical stability. However, it has remained a relatively underexplored realm primarily due to the limited availability of high-resolution analytical tools. In this study, we utilized the combined power of X-ray pair distribution functions (PDFs) and solid-state nuclear magnetic resonance (ssNMR) techniques to probe the molecular packing of amorphous posaconazole and its amorphous solid dispersion at the molecular level. Leveraging synchrotron X-ray PDF data and employing the empirical potential structure refinement (EPSR) methodology, we unraveled the existence of a rigid conformation and discerned short-range intermolecular C-F contacts within amorphous posaconazole. Encouragingly, our ssNMR <sup>19</sup>F-<sup>13</sup>C distance measurements offered corroborative evidence supporting these findings. Furthermore, employing principal component analysis on the X-ray PDF and ssNMR data sets enabled us to gain invaluable insights into the chemical nature of the intermolecular interactions governing the drug-polymer interplay. These outcomes not only furnish crucial structural insights facilitating the comprehension of the underlying mechanisms governing the physicochemical stability but also underscore the efficacy of synergistically harnessing X-ray PDF and ssNMR techniques, complemented by robust modeling strategies, to achieve a high-resolution exploration of amorphous structures. Amorphous solid ; Pair distribution function ; Intermolecular force ; Solid-state nuclear magnetic resonance ; Materials science ; Chemical physics ; Synchrotron ; Crystallography ; Chemistry ; Nanotechnology ; Molecule ; Nuclear magnetic resonance ; Organic chemistry ; Physics Advanced NMR Techniques and Applications ; X-ray Diffraction in Crystallography ; NMR spectroscopy and applications
Authors: Jaison Jeevanandam | Kei Xian Tan | João Rodrigues | Michael K. Danquah
Source: Pharmaceutics (review, 2023-05-29)
Field: Materials Science — Polymers and Plastics

Target-Specific Delivery and Bioavailability of Pharmaceuticals via Janus and Dendrimer Particles Nanosized Janus and dendrimer particles have emerged as promising nanocarriers for the target-specific delivery and improved bioavailability of pharmaceuticals. Janus particles, with two distinct regions exhibiting different physical and chemical properties, provide a unique platform for the simultaneous delivery of multiple drugs or tissue-specific targeting. Conversely, dendrimers are branched, nanoscale polymers with well-defined surface functionalities that can be designed for improved drug targeting and release. Both Janus particles and dendrimers have demonstrated their potential to improve the solubility and stability of poorly water-soluble drugs, increase the intracellular uptake of drugs, and reduce their toxicity by controlling the release rate. The surface functionalities of these nanocarriers can be tailored to specific targets, such as overexpressed receptors on cancer cells, leading to enhanced drug efficacy The design of these nanocarriers can be optimized by tuning the size, shape, and surface functionalities, among other parameters. The incorporation of Janus and dendrimer particles into composite materials to create hybrid systems for enhancing drug delivery, leveraging the unique properties and functionalities of both materials, can offer promising outcomes. Nanosized Janus and dendrimer particles hold great promise for the delivery and improved bioavailability of pharmaceuticals. Further research is required to optimize these nanocarriers and bring them to the clinical setting to treat various diseases. This article discusses various nanosized Janus and dendrimer particles for target-specific delivery and bioavailability of pharmaceuticals. In addition, the development of Janus-dendrimer hybrid nanoparticles to address some limitations of standalone nanosized Janus and dendrimer particles is discussed. Nanocarriers ; Dendrimer ; Janus ; Bioavailability ; Nanotechnology ; Drug delivery ; Materials science ; Nanomedicine ; Chemistry ; Nanoparticle ; Pharmacology ; Polymer chemistry Dendrimers and Hyperbranched Polymers ; Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies
Authors: Yuwei Mao | Mahmudul Hasan | Arindam Paul | Vishu Gupta | Kamal Choudhary | Francesca Tavazza | Wei‐keng Liao | Alok Choudhary | Pınar Acar | Ankit Agrawal
Source: npj Computational Materials (article, 2023-06-23)
Field: Materials Science — Materials Chemistry

An AI-driven microstructure optimization framework for elastic properties of titanium beyond cubic crystal systems Abstract Materials design aims to identify the material features that provide optimal properties for various engineering applications, such as aerospace, automotive, and naval. One of the important but challenging problems for materials design is to discover multiple polycrystalline microstructures with optimal properties. This paper proposes an end-to-end artificial intelligence (AI)-driven microstructure optimization framework for elastic properties of materials. In this work, the microstructure is represented by the Orientation Distribution Function (ODF) that determines the volume densities of crystallographic orientations. The framework was evaluated on two crystal systems, cubic and hexagonal, for Titanium (Ti) in Joint Automated Repository for Various Integrated Simulations (JARVIS) database and is expected to be widely applicable for materials with multiple crystal systems. The proposed framework can discover multiple polycrystalline microstructures without compromising the optimal property values and saving significant computational time. Microstructure ; Materials science ; Crystallite ; Aerospace ; Work (physics) ; Mechanical engineering ; Crystal (programming language) ; Computer science ; Computational science ; Composite material ; Metallurgy ; Engineering ; Aerospace engineering Machine Learning in Materials Science ; Titanium Alloys Microstructure and Properties ; X-ray Diffraction in Crystallography
Authors: Anshuman Goswami | William F. Schneider
Source: Journal of Catalysis (article, 2023-07-27)
Field: Materials Science — Materials Chemistry

Mean field model parameterization to recover coverage-dependent kinetics Chemistry ; Mean field theory ; Kinetic Monte Carlo ; Monte Carlo method ; Lattice (music) ; Arrhenius equation ; Dissociation (chemistry) ; Statistical physics ; Reaction rate ; Adsorption ; Thermodynamics ; Physical chemistry ; Activation energy ; Catalysis ; Physics ; Statistics ; Condensed matter physics ; Mathematics Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Jinchai Xu | Fangfang Qu | Bihe Shen | Zhenxiong Huang | Xiaoli Li | Haiyong Weng | Dapeng Ye | Renye Wu
Source: Applied Sciences (article, 2023-01-29)
Field: Chemistry — Analytical Chemistry

Rapid Detection of Tea Polyphenols in Fresh Tea Leaves Based on Fusion of Visible/Short-Wave and Long-Wave near Infrared Spectroscopy and Its Device Development Tea polyphenols are considered as an important indicator of tea quality. Rapid detection of tea polyphenol content plays a valuable role for tea breeding and quality inspection during tea production. In this work, a portable rapid non-destructive detection device of tea polyphenols in fresh tea leaves was developed, which integrated the fusion technology of visible/short-wave (400–1050 nm) and long-wave (1000–1650 nm) near-infrared spectroscopy (Vis/NIR). Experimental results indicated that the spectra within the overlapping region (1000–1050 nm) were assembled by applying the spectral data fusing method. Followed by spectral data preprocessing with the Savitzky–Golay smoothing (SG) method, least squares support vector regression (LS–SVR) models were established for detecting the tea polyphenol content of fresh tea leaves. Based on the fused Vis/NIR spectra (dual-band), the correlation coefficient of calibration (RC), root mean square error of calibration (RMSEC), correlation coefficient of prediction (RP), root mean square error of prediction (RMSEP), and residual predictive deviation (RPD) reached 0.976, 0.679%, 0.893, 0.897%, and 2.230, respectively, which were better than the visible/short-wave or long-wave near infrared spectral data (single-band). The sensitive spectral wavebands of tea polyphenols extracted using the random frog (RF) algorithm were distributed in 402–448 nm, 555–600 nm, 810–1042 nm, 1056–1103 nm, 1219–1323 nm, 1406–1416 nm, and 1499–1511 nm. This demonstrated that the prediction of tea polyphenol content using fused spectral data combined with the LS–SVR model depended on various functional groups such as auxochromes, chromogenic groups, and hydrogen-containing groups. The proposed device is capable of non-destructive detection of tea polyphenol content in fresh tea leaves, which can provide effective technical support for tea breeding and tea leaf quality control. Near-infrared spectroscopy ; Calibration ; Polyphenol ; Correlation coefficient ; Chemistry ; Mean squared error ; Spectroscopy ; Analytical Chemistry (journal) ; Residual ; Biological system ; Materials science ; Mathematics ; Optics ; Algorithm ; Chromatography ; Statistics ; Physics Spectroscopy and Chemometric Analyses ; Tea Polyphenols and Effects ; Advanced Chemical Sensor Technologies
Authors: Mai Hayakawa | Kosuke Sakano | Rei Kumada | Haruka Tobita | Yasuhiko Igarashi | Daniel Citterio | Yuya Oaki | Yuki Hiruta
Source: Polymer Chemistry (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Development of prediction model for cloud point of thermo-responsive polymers by experiment-oriented materials informatics A prediction model for cloud point was built by a combination of materials informatics and chemical insight. Informatics ; Cloud computing ; Polymer ; Computer science ; Point (geometry) ; Materials informatics ; Point cloud ; Health informatics ; Materials science ; Artificial intelligence ; Engineering ; Mathematics ; Engineering informatics ; Composite material ; Operating system ; Medicine Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Andriy R. Kuzmyn | Martijn van Galen | Barend van Lagen | Han Zuilhof
Source: Polymer Chemistry (article, 2023-01-01)
Field: Materials Science — Surfaces, Coatings and Films

SI-PET-RAFT in flow: improved control over polymer brush growth Surface-initiated photoinduced electron transfer-reversible addition-fragmentation chain transfer (SI-PET-RAFT) provides a light-dependent tool to synthesize polymer brushes on different surfaces that tolerates oxygen and water, and does not require a metal catalyst. Here we introduce improved control over SI-PET-RAFT polymerizations <i>via</i> continuous flow conditions. We confirm the composition and topological structure of the brushes by X-ray photoelectron spectroscopy, ellipsometry, and AFM. The improved control compared to no-flow conditions provides prolonged linear growth of the polymer brush (up to 250 nm, where no-flow polymerization maxed out <50 nm), and improved polymerization control of the polymer brush that allows the construction of diblock polymer brushes. We further show the linear correlation between the molecular weight of the polymer brush and its dry thickness by combining ellipsometry and single-molecule force spectroscopy. Brush ; Raft ; Polymer ; Flow (mathematics) ; Materials science ; Chemistry ; Mechanics ; Copolymer ; Composite material ; Physics Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; Nanofabrication and Lithography Techniques