jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jie Shi | Wanchang Lai | Juan Zhai | Zhou Jinge | Shu Ziyao | Wu Peiliang | Wei DAI | Gu Runqiu
Source: International Journal of Energy and Power Engineering (article, 2021-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Fast Analysis of Mn, Co, and Ni in the Ternary Cathode Material Mixture of Lithium Battery with EDXRF The content of Mn, Co, and Ni in the ternary cathode material mixture of lithium batteries directly affects the electrochemical performance of the electrode material. The rapid measurement of the content of Mn, Co, and Ni is of great significance to the production and process control of the ternary cathode material. In this paper, energy dispersive X-ray fluorescence analysis (EDXRF) was used to analyze the content of Mn, Co, and Ni in the ternary cathode material mixture of lithium batteries. When calculating the peak area, the branch ratio subtraction method is used to correct the interference of the K<sub>β</sub> peak of Co on the K<sub>α</sub> peak of Ni. In the spectrum data processing, combining the advantages of the SNIP method and the polynomial fitting method to subtract the scattering background, the two methods are combined to process the measured spectrum lines, and good results have been achieved. In the matrix effect correction, by comparing the theoretical mass absorption coefficient and the experimental results, it is concluded that the Mn, Co, and Ni in the ternary cathode material mixture of the lithium battery are affected by the matrix effect, which is established by the multiple regression analysis in the empirical coefficient method. Mathematical model to correct the absorption enhancement effect of Mn, Co and Ni. The experimental results show that the average absolute error of Mn, Co, and Ni content in the ternary cathode material mixture of lithium battery using the empirical coefficient method is 0.09%, 0.02%, 0.04%, and the average relative error is 0.52%, 0.12%, 0.13%. Single sample analysis only needs 200s, which meets the requirements of fast, efficient and accurate analysis. Ternary operation ; Cathode ; Materials science ; Analytical Chemistry (journal) ; Lithium (medication) ; Battery (electricity) ; Electrochemistry ; Absorption (acoustics) ; Electrode ; Chemistry ; Composite material ; Thermodynamics ; Computer science ; Physics ; Chromatography Electron and X-Ray Spectroscopy Techniques ; X-ray Spectroscopy and Fluorescence Analysis ; Radiation Shielding Materials Analysis
Authors: Ahmad Kamari Rama Muhamad Sattout
Source: مجلة العلوم الطبية و الصيدلانية (article, 2021-09-30)
Field: Materials Science — Materials Chemistry

Silver Nanoparticles AgNPs Preparation by Chemical Method to Obtain Optimal Characteristics of The Pharmaceutical Form and Study Their Effect on The Leishmania Parasite in Laboratory This study aimed first to prepare silver nanoparticles AgNPs in a chemical reduction, The silver nanoparticles AgNPs properties were characterized using spectroscopy of Vision and UV- Visible (UV- Vis), and atomic force microscopy (AFM) and a ZetaSizer device. This study also aimed to study the results effect of preparing Silver nanoparticles on the Leishmania parasite using an artificial environment. The results of the spectrophotometer of the secondary silver solution with yellow color, showed maximum absorption at a wavelength of 400 mm, while the image of atomic force microscope (AFM) showed the hierarchical morphology shape of the prepared Silver nanoparticles with an average size of (10- 30 nm). Silver secondary particles were estimated with a diameter ranging from (12- 60 nm) and with good dispersion in water by ZetaSizer device. The results illustrated that the number of Promastigotes of the Leishmania parasite decreased after adding the Silver nanoparticles AgNPs in varying proportions, as the concentration of 500 μg/ml had the highest effect after 72 hours from incubation, and the percentage of remaining parasites was 5.2% comparing with the control percentage of 14.99%, while the value of IC50 was 253.075 μg/ml, The value of R2 = 0.8809, slope = 0.0478 after 24 hours from incubation. Silver nanoparticle ; Nanoparticle ; Atomic force microscopy ; Chemistry ; Nuclear chemistry ; Materials science ; Absorption (acoustics) ; Ultraviolet visible spectroscopy ; Incubation period ; Dispersion (optics) ; Nanotechnology ; Atomic absorption spectroscopy ; Analytical Chemistry (journal) ; Incubation ; Chromatography ; Composite material ; Organic chemistry ; Optics Nanoparticles: synthesis and applications
Authors: Christina Yeo | Minh Nguyen | Lee‐Ping Wang
Source: ChemRxiv (preprint, 2021-12-13)
Field: Materials Science — Materials Chemistry

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides Many renewable energy technologies, such as hydrogen gas synthesis and carbon dioxide reduction, rely on chemical reactions involving hydride anions. When selecting molecules to be used in such applications, an important quantity to consider is the thermodynamic hydricity, which is the free energy required for a species to donate a hydride anion. Theoretical calculations of thermodynamic hydricity depend on several parameters, mainly the density functional, basis set, and solvent model. In order to assess the effects of the above three parameters, we carry out hydricity calculations for a set of molecules with known experimental hydricity values, generate linear fits, and compare the R-squared, root-mean-squared error, and Akaike Information Criterion across different combinations of density functionals, basis sets, and solvent models. Based on these results we are able to quantify the accuracy of theoretical predictions of hydricity and recommend the parameters with the best compromise between accuracy and computational cost. Hydride ; Benchmarking ; Akaike information criterion ; Thermodynamics ; Chemistry ; Solvent ; Molecule ; Density functional theory ; Basis (linear algebra) ; Hydrogen ; Computational chemistry ; Mathematics ; Physics ; Statistics ; Organic chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Asymmetric Hydrogenation and Catalysis
Authors: Anwuli U. Osadebe | Dorcas C. Olorondu | G. C. Okpokwasili
Source: Environment and Natural Resources Journal (article, 2021-06-01)
Field: Materials Science — Materials Chemistry

Environmental and Microbial Influences on Corrosion of Selected Types of Petroleum Industry Steel This study explored the influence of brackish water sediment, mangrove swamp sediment, clayey/lateritic soil, and river water (freshwater) sediment on the corrosion rates of carbon, mild, and stainless steels and the species of sulphate reducing bacteria (SRB) and iron bacteria associated with the process. The material loss following burial of the steel samples for a 9-month period was assessed. Standard and specialised microbiological techniques were employed in the characterisation of the bacterial species. Qualitative assessment for corrosion was done via optical microscopy and macroscopy. Corrosion was highest on steel buried in brackish water sediment and lowest in that from river water sediment. Carbon steel was the most susceptible to corrosion while stainless steel was the most resistant. Sulphite, sulphide, nitrate and phosphate concentrations had a strong impact on corrosion rates. Thiobacillus, Leptothrix and Gallionella dominated amongst the iron bacteria while Desulfobacter and Desulfovibrio dominated amongst the SRB. There were significant differences in corrosion rates and bacterial abundance from one environment to the other. Iron bacteria showed greater abundance than SRB across the different environments and steel types. Iron bacteria counts, however, did not correlate positively with corrosion rates. The findings suggest that oil industry facilities in brackish water environments are more liable to corrosion than those located in fresh water ecosystems. Corrosion ; Brackish water ; Iron bacteria ; Sediment ; Sulfate-reducing bacteria ; Environmental chemistry ; Environmental science ; Carbon steel ; Total organic carbon ; Metallurgy ; Bacteria ; Geology ; Chemistry ; Materials science ; Ecology ; Sulfate ; Biology ; Salinity Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Yangpeng Lu | Xudong Gao | Zhongqin Chen | Zihan Xue | Yanan Jia | Nannan Li | Yajie Wang | Hạixia Chen
Source: Research Square (preprint, 2021-02-26)
Field: Materials Science — Biomaterials

Characterization and Anticancer Effects of Folate Targeted Inotodiol Liposome From Inonotus Obliquus (Chaga Mushroom) Inonotus obliquus ; Mushroom ; Chemistry ; Liposome ; Traditional medicine ; Food science ; Biochemistry ; Medicine Silk-based biomaterials and applications ; Food Quality and Safety Studies ; Seaweed-derived Bioactive Compounds
Authors: Maraike Müller | Matthew B. Calvert | Isabel Hottmann | Robert Maria Kluj | Tim Teufel | Katja Balbuchta | Alicia Engelbrecht | Khaled A. Selim | Qingping Xu | Marina Borisova | Alexander Titz | Christoph Mayer
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-01-12)
Field: Chemistry — Organic Chemistry

Exo-β- <i>N</i> -acetylmuramidase NamZ of <i>Bacillus subtilis</i> is the founding member of a family of exo-lytic peptidoglycan hexosaminidases ABSTRACT Endo-β- N -acetylmuramidases, commonly known as lysozymes, are well-characterized antimicrobial enzymes that potentially lyse bacterial cells. They catalyze an endo-lytic cleavage of the peptidoglycan, the structural component of the bacterial cell wall; i.e. they hydrolyze glycosidic N -acetylmuramic acid (MurNAc)-β-1,4- N -acetylglucosamine (GlcNAc)-bonds within the heteroglycan backbone of peptidoglycan. In contrast, little is known about exo-β- N -acetylmuramidases, catalyzing an exo-lytic cleavage of β-1,4-MurNAc entities from the non-reducing ends of peptidoglycan chains. Such an enzyme was identified earlier in the bacterium Bacillus subtilis , but the corresponding gene has remained unknown so far. We identified ybbC of B. subtilis, renamed namZ , as encoding the reported exo-β- N -acetylmuramidase. A Δ namZ mutant accumulated specific cell wall fragments and showed growth defects under starvation conditions, indicating a role of NamZ in cell wall turnover. Recombinant NamZ protein specifically hydrolyzed the artificial substrate para-nitrophenyl β-MurNAc and the peptidoglycan-derived disaccharide MurNAc-β-1,4-GlcNAc. Together with the exo-β- N -acetylglucosaminidase NagZ and the exo-muramoyl-L-alanine amidase AmiE, NamZ degraded intact peptidoglycan by sequential hydrolysis from the non-reducing ends. NamZ is a member of the DUF1343 protein family of unknown function and shows no significant sequence identity with known glycosidases. A structural model of NamZ revealed a putative active site located in a cleft within the interface of two subdomains, one of which constituting a Rossmann-fold-like domain, unusual for glycosidases. On this basis, we propose that NamZ represents the founding member of a novel family of peptidoglycan hexosaminidases, which is mainly present in the phylum Bacteroidetes and, less frequently, within Firmicutes (Bacilli, Clostridia), Actinobacteria and Gammaproteobacteria. Peptidoglycan ; Bacillus subtilis ; Cell wall ; Biochemistry ; Lytic cycle ; Teichoic acid ; Bacterial cell structure ; Cleavage (geology) ; Lysin ; Enzyme ; Cell envelope ; Chemistry ; Biology ; Bacteria ; Escherichia coli ; Gene ; Bacteriophage ; Genetics Carbohydrate Chemistry and Synthesis ; Enzyme Production and Characterization ; Glycosylation and Glycoproteins Research
Authors: Yanqi Qu
Source: Scholarworks (University of Massachusetts Amherst) (article, 2021-04-13)
Field: Chemistry — Analytical Chemistry

SILVER MIRROR SUBSTRATE AND ROLLING METHOD FOR IMPROVED SURFACE-ENHANCED RAMAN SPESCTROSCOPIC ANALYSIS IN FOOD Surface-enhanced Raman spectroscopy, short for SERS, is an emerging technology with great potential in food analysis due to rapid detection, high sensitivity, portable instrumentation, and simple sample preparation. However, it is always a bottleneck to obtain reproducible SERS measurements in real analytical cases due to the complicity of food systems and inhomogeneous aggregation of colloidal nanoparticles. To improve its performance for practical applications in food analysis, efforts have been made in improving the reproducibility, enhancing the selectivity and reducing the matrix interference to the analyte. Herein, a self-assembly silver nanoparticles mirror substrate was fabricated to improve the and the quantitative ability and effectiveness of sample preparation for different applications in food analysis, including pesticides detection in beverages, chemical profiling of red wines, and headspace analysis of garlic. The AgNPs mirror was fabricated using the interface between polar and non-polar solvents and showed a uniform arrangement of nanoparticles under the microscope. It demonstrated a great reliability for the detection of a pesticide fonofos in beverages (i.e., apple juice and green tea). AgNPs mirror can also be in situ fabricated in red wines to generate a comprehensive spectrum constituted by signals of five wine phytochemicals, which provided a great potential of SERS in the differentiation, authentication, and quality/safety control of red wines. AgNPs mirror also showed great potential in the headspace characterization of aromatic compounds from Allium species plants. Additionally, a facile rolling method was developed to enrich analyte (i.e., chlordane pesticide) and to amplify its weak SERS activity and a mathematic model was generated and successfully quantified the chlordane in a complicated crude oil sample with a very good recovery. Overall, AgNPs mirror and the rolling method overcame the reproducibility and sensitivity problems for SERS in several challenging food matrices. With these improvements, SERS can be much more reliable for analytical applications and its range of targets can be widely expanded. Substrate (aquarium) ; Optics ; Materials science ; Raman spectroscopy ; Surface (topology) ; Optoelectronics ; Remote sensing ; Physics ; Mathematics ; Geography ; Geometry ; Biology Spectroscopy and Chemometric Analyses ; Dye analysis and toxicity
Authors: A. Mayer | Hai Bi | Sarah Griesse-Nascimento | B. Hackens | Jérôme Loïcq | Eric Mazur | Olivier Deparis | Michaël Lobet
Source: Optics Express (preprint, 2021-11-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Genetic-algorithm-aided ultra-broadband perfect absorbers using plasmonic metamaterials Complete absorption of electromagnetic waves is paramount in today's applications, ranging from photovoltaics to cross-talk prevention into sensitive devices. In this context, we use a genetic algorithm (GA) strategy to optimize absorption properties of periodic arrays of truncated square-based pyramids made of alternating stacks of metal/dielectric layers. We target ultra-broadband quasi-perfect absorption of normally incident electromagnetic radiations in the visible and near-infrared ranges (wavelength comprised between 420 and 1600 nm). We compare the results one can obtain by considering one, two or three stacks of either Ni, Ti, Al, Cr, Ag, Cu, Au or W for the metal, and poly(methyl methacrylate) (PMMA) for the dielectric. More than 10<sup>17</sup> configurations of geometrical parameters are explored and reduced to a few optimal ones. This extensive study shows that Ni/PMMA, Ti/PMMA, Cr/PMMA and W/PMMA provide high-quality solutions with an integrated absorptance higher than 99% over the considered wavelength range, when considering realistic implementation of these ultra-broadband perfect electromagnetic absorbers. Robustness of optimal solutions with respect to geometrical parameters is investigated and local absorption maps are provided. Moreover, we confirm that these optimal solutions maintain quasi-perfect broadband absorption properties over a broad angular range when changing the inclination of the incident radiation. The study also reveals that noble metals (Au, Ag, Cu) do not provide the highest performance for the present application. Materials science ; Metamaterial ; Absorption (acoustics) ; Optoelectronics ; Plasmon ; Broadband ; Electromagnetic radiation ; Wavelength ; Dielectric ; Metamaterial absorber ; Photovoltaics ; Optics ; Physics ; Photovoltaic system Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Antenna and Metasurface Technologies
Authors: Lucas van der Zee | Amelia Corzo Remigio | Lachlan W. Casey | Imam Purwadi | Jitpanu Yamjabok | Antony van der Ent | Gert Kootstra | Mark G. M. Aarts
Source: Research Square (preprint, 2021-04-09)
Field: Chemistry — Analytical Chemistry

Quantification of spatial metal accumulation patterns in Noccaea caerulescens by X-ray fluorescence image processing for genetic studies X-ray fluorescence ; Fluorescence ; X-ray ; Metal ; Materials science ; Optics ; Physics ; Metallurgy Spectroscopy and Chemometric Analyses ; Heavy Metals in Plants
Authors: F. Schaefer
Source:  (review, 2021-11-24)
Field: Materials Science — Materials Chemistry

Control of oxygen-to-carbon ratio and fuel utilization with regard to solid oxide fuel cell systems with anode-offgas recirculation: A review One of the possible SOFC system-configurations providing the highest potential of electrical DC-efficiency of up to 65% is a SOFC-system with anode exhaust gas recirculation (AEGR), where part of the depleted anode exhaust gas is recirculated and mixed with fresh natural gas upstream of the reformer. For safe and durable operation of a SOFC-system, the oxygen-to-carbon-ratio and the fuel utilization as characteristic parameters must not exceed stack- and reformer-specific thresholds. The determination and control of the characteristic parameters are therefore of crucial importance. However, this poses especially for SOFC-systems with AEGR due to enhanced system complexity a challenging task. In this paper, the authors present an overview on representative control strategies as well as different approaches to determine or diagnose characteristic parameters with emphasis on SOFC-systems with AEGR. Some conclusions are discussed based on the provided overview and outlines recommendations for future research work. Anode ; Stack (abstract data type) ; Solid oxide fuel cell ; Process engineering ; Natural gas ; Carbon fibers ; Work (physics) ; Environmental science ; Exhaust gas ; Oxygen ; Waste management ; Automotive engineering ; Computer science ; Engineering ; Mechanical engineering ; Chemistry ; Electrode Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: A Macdermott | G See Mohi-Ud-Din | K Mahapatra | S Sahoo | K Mahmud | M Usman | M Sindhu | A Jolfaei | G Srivastava | S Malik | A Mir | A Marnerides | R Mesiar | L See Jin | Y Ming | D Wu | Y Wang | Y Shi | C Lin | H Moghadam | M Gheisarnejad | Z Esfahani | M Khooban | S Mohanty | G Mohi-Ud-Din | Q Shi | C Dobbins | C Montanez | P Fergus | M Mosayebi | M Mounika | P Jha | G Mourgias-Alexandris | N See Passalis | S Mumtaz | Z Xu | B Murray | M Islam | A Pinar | D Anderson | G Scott | T Havens | J Keller | N Nagendra | S Nahavandi | H See Kabir | N Naik | C Shang | P Jenkins | Q Shen | C Ng | M Yap | S Ng | R Huang | W Ng | Y Zhang | J Zhang | D Wang | F Wang | Y Lan | G Nguyen | J Lee | L Ni | W See Luo | M Novotny | Y Koshka | N Pal | W Ding | S Choudhury | N Panigrahi | N Gupta | N Passalis | A Tsakyridis | N Pleros | A Tefas | W Pedrycz | L See Chen | F Piazza | D Droghini | B Pineles | P See Fergus | P Poirazi
Source: IEEE Transactions on Emerging Topics in Computational Intelligence (article, 2021-12-01)
Field: Materials Science — Materials Chemistry

2021 Index IEEE Transactions on Emerging Topics in Computational Intelligence Vol. 5 This index covers all technical items - papers, correspondence, reviews, etc. - that appeared in this periodical during the year, and items from previous years that were commented upon or corrected in this year. Departments and other items may also be covered if they have been judged to have archival value. The Author Index contains the primary entry for each item, listed under the first author's name. The primary entry includes the co-authors' names, the title of the paper or other item, and its location, specified by the publication abbreviation, year, month, and inclusive pagination. The Subject Index contains entries describing the item under all appropriate subject headings, plus the first author's name, the publication abbreviation, month, and year, and inclusive pages. Note that the item title is found only under the primary entry in the Author Index. Index (typography) ; Computer science ; World Wide Web Machine Learning in Materials Science ; Big Data and Digital Economy ; Internet of Things and AI
Authors: Sergey N. Pozdnyakov | Liwei Zhang | Christoph Ortner | Gábor Cśanyi | Michele Ceriotti
Source: Open Research Europe (preprint, 2021-10-20)
Field: Materials Science — Materials Chemistry

Local invertibility and sensitivity of atomic structure-feature mappings <b>Background:</b> The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping between the Cartesian coordinates of the atoms and the variety of representations that can be used to convert them into a finite set of symmetric <i>descriptors</i> or <i>features</i>. <b>Methods:</b> Here, we analyze the sensitivity of the mapping to atomic displacements, using a singular value decomposition of the Jacobian of the transformation to quantify the sensitivity for different configurations, choice of representations and implementation details. <b>Results:</b> We show that the combination of symmetry and smoothness leads to mappings that have singular points at which the Jacobian has one or more null singular values (besides those corresponding to infinitesimal translations and rotations). This is in fact desirable, because it enforces physical symmetry constraints on the values predicted by regression models constructed using such representations. However, besides these symmetry-induced singularities, there are also spurious singular points, that we find to be linked to the <i>incompleteness</i> of the mapping, i.e. the fact that, for certain classes of representations, structurally distinct configurations are not guaranteed to be mapped onto different feature vectors. Additional singularities can be introduced by a too aggressive truncation of the infinite basis set that is used to discretize the representations. <b>Conclusions:</b> These results exemplify the subtle issues that arise when constructing symmetric representations of atomic structures, and provide conceptual and numerical tools to identify and investigate them in both benchmark and realistic applications. Gravitational singularity ; Symmetry (geometry) ; Jacobian matrix and determinant ; Mathematics ; Feature (linguistics) ; Smoothness ; Infinitesimal ; Pure mathematics ; Spurious relationship ; Sensitivity (control systems) ; Singularity ; Cartesian coordinate system ; Set (abstract data type) ; Discretization ; Computer science ; Mathematical analysis ; Geometry ; Applied mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography