jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yaung Kwee | Alfinda Novi Kristanti | Nanik Siti Aminah | Mochamad Zakki Fahmi
Source: Indonesian Journal of Chemistry (article, 2020-07-15)
Field: Materials Science — Materials Chemistry

Design of Catechin-based Carbon Nanodots as Facile Staining Agents of Tumor Cells Carbon nanodots (CNDs) have widely received great attention as a result of favorable optical, electrical, optoelectrical, biocompatible, and non-toxic properties these nanoparticles possess. However, the exploration of nanoparticle from natural raw material was limited. In present work, the carbon dots were produced from catechin isolated from Uncaria gambir through a simple and facile process. Carbon nanodots were further produced by the pyrolysis process of catechin, which allowed it for carbonization. Owing to its unique properties such as photoluminescence with an emission peak at 500 nm (lex = 380 nm), average size diameter about 5 nm and non-toxic; Cat-CNDs were incredibly potential for staining targeted tumor cells. The staining ability by confocal microscopy observations showed their green fluorescence images which meant that the CNDs easily penetrated HeLa cells via endocytosis. The resulting CNDs which were analyzed using some significant techniques approved that the prepared Cat-CNDs were tremendously dispersible and water-soluble, good colloidal stability, excellent biocompatibility, favorable hydrophilicity, high photostability, and non-toxicity. Chemistry ; Biocompatibility ; Carbon fibers ; Nanoparticle ; Carbonization ; HeLa ; Nanotechnology ; Photoluminescence ; Fluorescence ; Chemical engineering ; Nuclear chemistry ; Organic chemistry ; Materials science ; Biochemistry ; Adsorption ; Optoelectronics Carbon and Quantum Dots Applications
Authors: Zhiyong Zheng | Yong Xiao | Huili Cao | Xiaochun Tian | Ranran Wu | Jingdong Zhang | Jens Ulstrup | Feng Zhao
Source: ChemElectroChem (article, 2020-10-15)
Field: Materials Science — Materials Chemistry

Effect of Copper and Phosphate on the Biosynthesis of Palladium Nanoparticles by <i>Shewanella oneidensis</i> MR‐1 Abstract The biosynthesis of metallic nanomaterials, especially noble metal nanomaterials, has attracted extensive attention due to the multifarious potential applications of these materials. In this study we have explored the effects of Cu(II) on Pd(II) removal, and of Cu(II) as well as phosphate on the morphologies and composition of biogenic nanoparticles (NPs) from aqueous Pd(II) systems by Shewanella oneidensis MR‐1 (MR‐1). Cu(II) causes a slight efficiency decrease of Pd(II) removal by MR‐1, but a high removal efficiency of 89.8 % is still achieved, which contrasts sharply with the significant Cu(II) inhibition to other microbes. Without phosphate buffer in the medium, 5‐nm PdNPs densely envelop MR‐1 and accumulate significantly in the periplasm in the absence of Cu(II), while 4‐nm PdNPs are evenly distributed in the periplasm, and the cellular surface is smooth in the presence of Cu(II). The following effect of Cu(II) on PdNP synthesis by MR‐1 is therefore proposed: Cu(II) significantly affects PdNPs morphologies by inhibiting Pd(0) transfer across the outer membrane and PdNP crystal growth in the periplasm, but not the sorption of Pd(II). Phosphate addition only slightly increases Pd harvest but also precipitates Cu(II) and poses difficulties for the biosynthesis. The study highlights the effect of co‐existing metals during the biosynthesis of metallic nanomaterials and offers new insight into the mechanism of PdNP formation and the electron transfer during Pd(II) reduction by MR‐1. Shewanella oneidensis ; Palladium ; Copper ; Biosynthesis ; Phosphate ; Chemistry ; Nanoparticle ; Nuclear chemistry ; Microbiology ; Biochemistry ; Bacteria ; Biology ; Materials science ; Nanotechnology ; Catalysis ; Gene ; Organic chemistry Advanced Nanomaterials in Catalysis ; Microbial Fuel Cells and Bioremediation ; Nanoparticles: synthesis and applications
Authors: Nazariy T. Pokhodylo | Yurii Slyvka | Volodymyr Pavlyuk
Source: Acta Crystallographica Section E Crystallographic Communications (article, 2020-04-30)
Field: Chemistry — Organic Chemistry

Synthesis, crystal structure and Hirshfeld surface analysis of <i>N</i>-(4-chlorophenyl)-5-cyclopropyl-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide The title compound, C<sub>19</sub>H<sub>17</sub>ClN<sub>4</sub>O<sub>2</sub>, was obtained <i>via</i> a two-step synthesis involving the enol-mediated click Dimroth reaction of 4-azido-anisole with methyl 3-cyclo-propyl-3-oxo-propano-ate leading to the 5-cyclo-propyl-1-(4-meth-oxy-phen-yl)-1<i>H-</i>1,2,3-triazole-4-carb-oxy-lic acid and subsequent acid amidation with 4-chloro-aniline by 1,1'-carbonyl-diimidazole (CDI). It crystallizes in space group <i>P</i>2<sub>1</sub>/<i>n</i>, with one mol-ecule in the asymmetric unit. In the extended structure, two mol-ecules arranged in a near coplanar fashion relative to the triazole ring planes are inter-connected by N-H⋯N and C-H⋯N hydrogen bonds into a homodimer. The formation of dimers is a consequence of the above inter-action and the edge-to-face stacking of aromatic rings, which are turned by 58.0 (3)° relative to each other. The dimers are linked by C-H⋯O inter-actions into ribbons. DFT calculations demonstrate that the frontier mol-ecular orbitals are well separated in energy and the HOMO is largely localized on the 4-chloro-phenyl amide motif while the LUMO is associated with aryl-triazole grouping. A Hirshfeld surface analysis was performed to further analyse the inter-molecular inter-actions. Chemistry ; Carboxamide ; 1,2,4-Triazole ; Crystal structure ; Stereochemistry ; Triazole ; Crystal (programming language) ; Crystallography ; Medicinal chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Reactions of Organic Compounds
Authors: Yayan Xu | Haiyong Gan | Zhanling Lu | Renguang Ye | Tanghan Chen | Junjie Zhang | Ying Tian | Shiqing Xu
Source: Journal of the American Ceramic Society (article, 2020-11-07)
Field: Materials Science — Materials Chemistry

The fabrication of nanodiamond doped tellurite germanate glass with robust structure and its luminescence Abstract Fluorescence of negative‐charged nitrogen‐vacancy centers in nanodiamond allows applications in quantum metrology, nanoscale sensor, and bioimaging, of utmost relevance to domains from nanotechnologies to biosensing. However, the low color center content and collection efficiency of photons are crucial issues. Although, several studies about coupling nanodiamond into optical waveguides have already been proposed, the search for the most appropriate substance and simplest, most effective method are of keys. In this study, we present a novel nontraditional way to incorporate nanodiamond with increased negative‐charged nitrogen‐vacancy content to 75.48% into tellurite germanate glass. The hybrid glass is stable in structure with predominant TeO 4 trigonal bipyramid. Moreover, the fluorescence intensity is enhanced in composite. Such robust nanodiamond in tellurite germanate glass optical system has the potential to be used for nanoparticle sensing and quantum metrology. Nanodiamond ; Germanate ; Materials science ; Nanotechnology ; Fabrication ; Optoelectronics ; Fluorescence ; Luminescence ; Quantum dot ; Vacancy defect ; Optics ; Diamond ; Doping ; Chemistry ; Composite material ; Crystallography ; Physics Diamond and Carbon-based Materials Research ; Advanced Fiber Laser Technologies ; Nonlinear Optical Materials Studies
Authors: Ryan‐Rhys Griffiths | Jake L. Greenfield | Aditya R. Thawani | Arian R. Jamasb | Henry B. Moss | Anthony Bourached | Penelope Jones | William McCorkindale | Alexander A. Aldrick | Matthew J. Fuchter Alpha A. Lee
Source: Lancaster EPrints (Lancaster University) (preprint, 2020-06-28)
Field: Materials Science — Materials Chemistry

Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Photoswitchable molecules display two or more isomeric forms that may be accessed using light. Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary states whilst overall red-shifting the absorption bands serves to limit material damage due to UV-exposure and increases penetration depth in photopharmacological applications. Engineering these properties into a system through synthetic design however, remains a challenge. Here, we present a data-driven discovery pipeline for molecular photoswitches underpinned by dataset curation and multitask learning with Gaussian processes. In the prediction of electronic transition wavelengths, we demonstrate that a multioutput Gaussian process (MOGP) trained using labels from four photoswitch transition wavelengths yields the strongest predictive performance relative to single-task models as well as operationally outperforming time-dependent density functional theory (TD-DFT) in terms of the wall-clock time for prediction. We validate our proposed approach experimentally by screening a library of commercially available photoswitchable molecules. Through this screen, we identified several motifs that displayed separated electronic absorption bands of their isomers, exhibited red-shifted absorptions, and are suited for information transfer and photopharmacological applications. Our curated dataset, code, as well as all models are made available at https://github.com/Ryan-Rhys/The-Photoswitch-Dataset Photoswitch ; Gaussian ; Computer science ; Absorption (acoustics) ; Density functional theory ; Materials science ; Biological system ; Chemistry ; Physics ; Computational chemistry ; Photochemistry ; Optics Photochromic and Fluorescence Chemistry ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Haiping Lu | Tim Underwood | Zhenning Gu | Bingbing Guo
Source:  (article, 2020-03-15)
Field: Materials Science — Biomaterials

The Development of Novel Laboratory Test Method on Evaluation of Scale Inhibition and Dispersancy for Downstream Water Treatment Applications Abstract Scale control is vital for cooling water operations, and evaluation of best-fit scale inhibitors for the application is essential, for the scale treatment. One of the traditional test methods for industrial water scale inhibitor screening is static bottle testing. Recently, in other industries, Kinetic Turbidity Test (KTT) has gained more acceptance for scale inhibitor evaluation. KTT uses an Ultraviolet-Visible (UV-Vis) spectrophotometer to monitor scale formation at various dosages of tested products, as function of reaction time. The technology can provide minimum dosage recommendations for the treatment with selected inhibitors, and give the insight on scale formation kinetics and mechanism, under the effects of different types of scale inhibitors. Polymer dispersancy in waters with particulates such as iron oxide and clay, is also an important characteristic to evaluate, in systems with high levels of suspended solids or fine particles. Previously(currently), this testing was conducted in bottles where the turbidity of solutions were measured by pipette transfer to a cuvette and turbidity meter, providing one data point at a certain time. Kinetic turbidity testing can continuously and simultaneously monitor and record turbidity changes with time, under the effects of various polymer dispersants and dosages. This capability provides more thorough and objective data, for scale control product evaluation. This paper presents the approach to evaluate scale control chemistries for industrial applications by KTT, and compares the KTT test data, with bottle test results. The laboratory testing results show that KTT provides a fast and data-driven approach for evaluating performance of scale inhibitors and dispersants. Downstream (manufacturing) ; Scale (ratio) ; Test (biology) ; Environmental science ; Computer science ; Petroleum engineering ; Process engineering ; Marine engineering ; Engineering ; Geology ; Physics Calcium Carbonate Crystallization and Inhibition ; Magnetic and Electromagnetic Effects ; Minerals Flotation and Separation Techniques
Authors: Najmeh Tavassoli | Zahra Poursorkh | Paul Bicho | Edward R. Grant
Source: Analytical and Bioanalytical Chemistry (article, 2020-10-27)
Field: Materials Science — Biomaterials

TOGA feature selection and the prediction of mechanical properties of paper from the Raman spectra of unrefined pulp Pulp (tooth) ; Process engineering ; Raman spectroscopy ; Computer science ; Wavelet ; Feature selection ; Pulp and paper industry ; Pattern recognition (psychology) ; Artificial intelligence ; Engineering Advanced Cellulose Research Studies ; Spectroscopy and Chemometric Analyses ; Cultural Heritage Materials Analysis
Authors: Marco Baldovin | Fabio Cecconi | Angelo Vulpiani
Source: Journal of Statistical Mechanics Theory and Experiment (article, 2020-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Effective equations for reaction coordinates in polymer transport Abstract In the framework of the problem of finding proper reaction coordinates (RCs) for complex systems and their effective evolution equations, we consider the case study of a polymer chain in an external double-well potential, experiencing thermally activated dynamics. Langevin effective equations describing the macroscopic dynamics of the system can be inferred from data by using a data-driven approach, once a suitable set of RCs is chosen. We show that, in this case, the validity of such choice depends on the stiffness of the polymer’s bonds: if they are sufficiently rigid, we can employ a reduced description based only on the coordinate of the center of mass; whereas, if the stiffness reduces, the one-variable dynamics is no more Markovian and (at least) a second reaction coordinate has to be taken into account to achieve a realistic dynamical description in terms of memoryless Langevin equations. Reaction coordinate ; Stiffness ; Langevin dynamics ; Chain (unit) ; Markov process ; Coordinate system ; Set (abstract data type) Advanced Physical and Chemical Molecular Interactions ; Advanced Thermodynamics and Statistical Mechanics ; Thermal properties of materials
Authors: Kapil Gupta | Satadeep Bhattacharjee | Seung‐Cheol Lee
Source: Computational Materials Science (article, 2020-12-25)
Field: Materials Science — Materials Chemistry

CINEMAS: Comprehensively INtegrated Environment for advanced MAterials Simulations Computer science ; Workflow ; Python (programming language) ; Graphics ; Graphical user interface ; Representation (politics) ; Software ; Movie theater ; Computation ; Computer graphics (images) ; Domain (mathematical analysis) ; Point (geometry) ; Computational science ; Programming language ; Database Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Electron and X-Ray Spectroscopy Techniques
Authors: Mohamed Elhousseini Hilal | Abdelkhalek Aboulouard | Abdul Rehman Akbar | Hussein A. Younus | Nesrin Horzum | Francis Verpoort
Source: Preprints.org (preprint, 2020-07-17)
Field: Chemistry — Inorganic Chemistry

Progress of MOF Derived Functional Materials toward Industrialization in Solar Cells and Metal-Air Batteries The cutting-edge photovoltaic cells are an indispensable part of the ongoing progress of earth-friendly plans for daily life energy consumption. However, the continuous electrical demand that extends to the night time requires a prior deployment of efficient real-time storage systems. In this regard, metal-air batteries have presented themselves as the most suitable candidates for solar energy storage, combining extra lightweight with higher power outputs and promises of longer life cycles. Scientific research over non-precious functional catalysts has always been the milestone and still contributing significantly to exploring new advanced materials and moderating the cost of both complementary technologies. Metal-organic frameworks (MOFs) derived functional materials have found their way to the application as storage and conversion materials, owing to their structural variety, porous advantages, as well as the tunability and high reactivity. In this review, we provide a detailed overview of the latest progress of MOF-based materials operating in metal-air batteries and photovoltaic cells. Photovoltaic system ; Software deployment ; Energy storage ; Nanotechnology ; Solar energy ; Process engineering ; Milestone ; Materials science ; Systems engineering ; Environmental science ; Computer science ; Engineering ; Power (physics) ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Advanced Photocatalysis Techniques
Authors: Alexei A. Kornyshev
Source: Journal of Solid State Electrochemistry (article, 2020-08-25)
Field: Materials Science — Polymers and Plastics

Electrochemical metamaterials Electrochemistry ; Materials science ; Nanotechnology ; Chemistry ; Electrode ; Physical chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Gas Sensing Nanomaterials and Sensors
Authors: Riccardo Marin | Daniel Jaque
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2020-12-18)
Field: Materials Science — Materials Chemistry

Doping Lanthanide Ions in Colloidal Semiconductor Nanocrystals for Brighter Photoluminescence The spectrally narrow, long-lived luminescence of lanthanide ions makes optical nanomaterials based on these elements uniquely attractive from both a fundamental and applicative standpoint. A highly coveted class of such nanomaterials is represented by colloidal lanthanide-doped semiconductor nanocrystals (LnSNCs). Therein, upon proper design, the poor light absorption intrinsically featured by lanthanides is compensated by the semiconductor moiety, which harvests the optical energy and funnel it to the luminescent metal center. Although a great deal of experimental effort has been invested to produce efficient nanomaterials of that sort, relatively modest results have been obtained thus far. As of late, halide perovskite nanocrystals have surged as materials of choice for doping lanthanides, but they have non-negligible shortcomings in terms of chemical stability, toxicity, and light absorption range. The limited gamut of currently available colloidal LnSNCs is unfortunate, given the tremendous technological impact that these nanomaterials could have in fields like biomedicine and optoelectronics. In this Review, we provide an overview of the field of colloidal LnSNCs, while distilling the lessons learnt in terms of material design. The result is a compendium of key aspects to consider when devising and synthesizing this class of nanomaterials, with a keen eye on the foreseeable technological scenarios where they are poised to become front runners. Photoluminescence ; Lanthanide ; Doping ; Nanocrystal ; Materials science ; Ion ; Semiconductor ; Nanotechnology ; Colloid ; Optoelectronics ; Chemistry ; Physical chemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Luciane Thaís Fuhr | Ana Caroline Viero Bianchin | Felipe Dalla Vecchia | Fernando Dal Pont Morisso | Ângela Beatrice Dewes Moura | Ricardo Martins de Martins | Carlos Leonardo Pandolfo Carone | Sandra Raquel Kunst | Cláudia Trindade Oliveira
Source: Matéria (Rio de Janeiro) (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Influência dos defeitos de solidificação na resistência à corrosão do Zamac 5 obtido por injeção sob pressão RESUMO Metais sanitários são objetos que, segundo as exigências vigentes do mercado consumidor, devem ser, ao mesmo tempo, resistentes à corrosão e bonitos, com aspecto espelhado brilhante. Estes são geralmente produzidos em latão fundido devido às suas características de fácil processamento e eletrodeposição. No entanto, para reduzir custos de produção, o latão tem sido substituído por ligas de zinco na fabricação destes componentes. O Zamac possui propriedades como baixo ponto de fusão em comparação ao latão, o que permite a obtenção de peças de paredes finas e geometrias complexas. A injeção sob pressão para obtenção de peças de ligas hipoeutéticas de zinco (Zamac 5) permite maior produtividade associada a melhores características dimensionais, com custo cerca de 30% menor do que o do latão. Este estudo apresenta a caracterização macro e microestrutural do Zamac 5 injetado sob pressão, relacionando-as com a resistência à corrosão da liga. Para tanto, foram realizados ensaios de névoa salina e análises por meio de microscopia eletrônica de varredura, ensaios de microdureza e ensaios eletroquímicos de corrosão. O Zamac 5 injetado sob pressão apresentou corrosão não-uniforme em regiões distintas da peça quando submetido à atmosfera agressiva. Os resultados também mostraram que este fato está associado aos defeitos de porosidade oriundos do processo de fabricação da liga. A microdureza da liga foi associada também aos defeitos oriundos do processo de fabricação. Por fim, evidenciou-se que o comportamento eletroquímico da liga é pouco influenciado pela presença dos defeitos. Materials science ; Humanities ; Physics ; Nuclear chemistry ; Chemistry ; Art Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Jinfeng Li
Source:  (preprint, 2020-08-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optically Steerable Phased Array Enabling Technology Based on Mesogenic Azobenzene Liquid Crystals for Starlink Towards 6G &lt;div&gt;Paper accepted for 2020 Asia-Pacific Microwave Conference (APMC 2020).&lt;/div&gt;&lt;div&gt;&lt;br&gt;&lt;/div&gt;&lt;div&gt;Pioneering work: &lt;/div&gt;J. Li, “All-optically Controlled Microwave Analog Phase Shifter with Insertion Losses Balancing,” Engineering Letters, vol. 28, no. 3, pp.663–667, 2020. Available at: &lt;a href="http://www.engineeringletters.com/issues_v28/issue_3/EL_28_3_03.pdf"&gt;http://www.engineeringletters.com/issues_v28/issue_3/EL_28_3_03.pdf&lt;/a&gt; Azobenzene ; Microwave ; Telecommunications ; Materials science ; Engineering ; Polymer Liquid Crystal Research Advancements ; Semiconductor Lasers and Optical Devices ; Advanced Antenna and Metasurface Technologies