jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hamza Ahmad Isiyaka | Khairulazhar Jumbri | Nonni Soraya Sambudi | Zakariyya Uba Zango | Nor Ain Fathihah Abdullah | Bahruddin Saad | A. Mustapha
Source: RSC Advances (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

Adsorption of dicamba and MCPA onto MIL-53(Al) metal–organic framework: response surface methodology and artificial neural network model studies An aluminium-based metal-organic framework ((MOF), MIL-53(Al)), was hydrothermally synthesized, characterized and applied for the remediation of the herbicides dicamba (3,6-dichloro-2-methoxy benzoic acid) and 4-chloro-2-methylphenoxyacetic acid (MCPA) in aqueous medium. Response surface methodology (RSM) and artificial neural network (ANN) were used to design, optimize and predict the non-linear relationships between the independent and dependent variables. The shared interaction of the effects of key response parameters on the adsorption capacity were assessed using the central composite design-RSM and ANN optimization models. The optimum adsorption capacities for dicamba and MCPA are 228.5 and 231.9 mg g<sup>-1</sup>, respectively. The RSM ANOVA results showed significant <i>p</i>-values, with coefficients of determination (<i>R</i> <sup>2</sup>) = 0.988 and 0.987 and <i>R</i> <sup>2</sup> adjusted = 0.974 and 0.976 for dicamba and MCPA, respectively. The ANN prediction model gave <i>R</i> <sup>2</sup> = 0.999 and 0.999, <i>R</i> <sup>2</sup> adjusted = 0.997 and 0.995 and root mean square errors (RMSEs) of 0.001 and 0.004 for dicamba and MCPA, respectively. In each set of experimental conditions used for the study, the ANN gave better prediction than the RSM, with high accuracy and minimal error. The rapid removal (∼25 min), reusability (5 times) and good agreement between the experimental findings and simulation results suggest the great potential of MIL-53(Al) for the remediation of dicamba and MCPA from water matrices. MCPA ; Dicamba ; Adsorption ; Artificial neural network ; Metal-organic framework ; Response surface methodology ; Metal ; Chemistry ; Biological system ; Chromatography ; Computer science ; Artificial intelligence ; Organic chemistry ; Biology ; Pesticide ; Ecology Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Adsorption and biosorption for pollutant removal
Authors: Yuping Huang | Dezhen Wang | Ying Liu | Haiyan Zhou | Ye Sun
Source: Sensors (article, 2020-10-13)
Field: Chemistry — Analytical Chemistry

Measurement of Early Disease Blueberries Based on Vis/NIR Hyperspectral Imaging System Blueberries, which are rich in nutrition, are susceptible to fungal infection during postharvest or storage. However, early detection of diseases in blueberry is challenging because of their opaque appearance and the inconspicuousness of spots in the early stage of disease. The goal of this study was to investigate the potential of hyperspectral imaging over the spectral range of 400-1000 nm to discriminate early disease in blueberries. Scanning electron microscope observation verified that fungal damage to the cellular structure takes place during the early stages. A total of 400 hyperspectral images, 200 samples each of healthy and early disease groups, were collected to obtain mean spectra of each blueberry samples. Spectral correlation analysis was performed to select an effective spectral range. Partial least square discrimination analysis (PLSDA) models were developed using two types of spectral range (i.e., full wavelength range of 400-1000 nm and effective spectral range of 685-1000 nm). The results showed that the effective spectral range made it possible to provide better classification results due to the elimination of the influence of irrelevant variables. Moreover, the effective spectral range combined with an autoscale preprocessing method was able to obtain optimal classification accuracies, with recognition rates of 100% and 99% for healthy and early disease blueberries. This study demonstrated that it is feasible to use hyperspectral imaging to measure early disease blueberries. Hyperspectral imaging ; Preprocessor ; Spectral imaging ; Range (aeronautics) ; Full spectral imaging ; Postharvest ; Opacity ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Materials science ; Optics ; Biology ; Horticulture ; Physics Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Jérôme Rey | Charles Bignaud | Pascal Raybaud | Tomáš Bučko | Céline Chizallet
Source: Angewandte Chemie International Edition (article, 2020-06-22)
Field: Chemistry — Inorganic Chemistry

Dynamic Features of Transition States for β‐Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations Zeolite-catalyzed alkene cracking is key to optimize the size of hydrocarbons. The nature and stability of intermediates and transition states (TS) are, however, still debated. We combine transition path sampling and blue moon ensemble density functional theory simulations to unravel the behavior of C<sub>7</sub> alkenes in CHA zeolite. Free energy profiles are determined, linking π-complexes, alkoxides and carbenium ions, for B<sub>1</sub> (secondary to tertiary) and B<sub>2</sub> (tertiary to secondary) β-scissions. B<sub>1</sub> is found to be easier than B<sub>2</sub> . The TS for B<sub>1</sub> occurs at the breaking of the C-C bond, while for B<sub>2</sub> it is the proton transfer from propenium to the zeolite. We highlight the dynamic behaviors of the various intermediates along both pathways, which reduce activation energies with respect to those previously evaluated by static approaches. We finally revisit the ranking of isomerization and cracking rate constants, which are crucial for future kinetic studies. Isomerization ; Alkene ; Transition state ; Zeolite ; Chemistry ; Carbenium ion ; Cracking ; Bond cleavage ; Computational chemistry ; Density functional theory ; Catalysis ; Transition state theory ; Photochemistry ; Reaction rate constant ; Physical chemistry ; Organic chemistry ; Kinetics ; Physics Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Advanced Chemical Physics Studies
Authors: Osman Taylan | Nur Çebi | Mustafa Tahsin Yılmaz | Osman Sağdıç | Durmuş Özdemir | Mohammed Balubaid
Source: Journal of the Science of Food and Agriculture (article, 2020-10-02)
Field: Chemistry — Analytical Chemistry

Rapid detection of green‐pea adulteration in pistachio nuts using Raman spectroscopy and chemometrics A Raman spectrometer combined with chemometrics has a high capability with regard to the detection of adulteration in pistachio nuts, combined with low cost, strong reliability, a high level of accuracy, rapidity of analysis, and minimum sample preparation. © 2020 Society of Chemical Industry. Chemometrics ; Partial least squares regression ; Adulterant ; Principal component analysis ; Chemistry ; Spectrometer ; Food science ; Mathematics ; Chromatography ; Statistics Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity ; Advanced Chemical Sensor Technologies
Authors: Wen Zhang | Aichen Wang | Zhenzhen Lv | Zongmei Gao
Source: Food Science & Nutrition (article, 2020-01-20)
Field: Chemistry — Analytical Chemistry

Nondestructive measurement of kiwifruit firmness, soluble solid content (SSC), titratable acidity (TA), and sensory quality by vibration spectrum Maturity is a key attribute to evaluate the quality and acceptability of fruit products. In this study, the impact method was used for nondestructive measurement of kiwifruit maturity. The fruit was vertically dropped onto an impact plate, and an accelerometer was used to measure the response signal. Then, fruit firmness, soluble solid content (SSC), titratable acidity (TA), and sensory scores were measured to determine the kiwifruit maturity. In addition, different modeling methods were proposed for data analysis. The results showed that the optimized prediction results were obtained by the principal component analysis-back-propagation neural network (PCA-BPNN) method for both quantitative and qualitative analysis. The optimized correlation coefficient between prediction and actual values (<i>r</i> <sub>p</sub>) and root mean square error of prediction (RESEP) for firmness, SSC, TA, and sensory score were 0.881 (2.359N), 0.641 (1.511 Brix), 0.568 (0.023%), and 0.935 (0.693), respectively. The optimized discriminant accuracy for immature, mature, and overmature kiwifruits was 94.2% and 92.1% for calibration and validation, respectively. Such results indicated the feasibility of the proposed impact method for kiwifruit maturity evaluation. Titratable acid ; Correlation coefficient ; Principal component analysis ; Mathematics ; Sensory analysis ; Linear discriminant analysis ; Food science ; Horticulture ; Chemistry ; Statistics ; Biology Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Meat and Animal Product Quality
Authors: Mookgo Mofokeng | Lebea N. Nthunya | Leonardo Gutiérrez | Kgabo Phillemon Matabola | Shivan Mishra | Edward N. Nxumalo
Source: Journal of environmental chemical engineering (article, 2020-09-21)
Field: Materials Science — Surfaces, Coatings and Films

Perflurooctyltriethoxy silane and carbon nanotubes-modified PVDF superoleophilic nanofibre membrane for oil-in-water adsorption and recovery Polyvinylidene fluoride ; Membrane ; Adsorption ; Materials science ; Chemical engineering ; Carbon nanotube ; Electrospinning ; Sunflower oil ; Diffusion ; Composite material ; Polymer ; Organic chemistry ; Chemistry Surface Modification and Superhydrophobicity ; Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Abeer A. Emam | Samia A. Abo Faraha | Fatma H. Kamal | Azaa M. Gamal | Mohga Basseem
Source: Carbohydrate Polymers (article, 2020-04-25)
Field: Chemistry — Organic Chemistry

Modiﬁcation and characterization of Nano cellulose crystalline from Eichhornia crassipes using citric acid: An adsorption study Freundlich equation ; Adsorption ; Fourier transform infrared spectroscopy ; Chemistry ; Langmuir adsorption model ; Nuclear chemistry ; Scanning electron microscope ; Thermogravimetric analysis ; Langmuir ; Citric acid ; Cellulose ; Analytical Chemistry (journal) ; Materials science ; Chemical engineering ; Chromatography ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions ; Electrohydrodynamics and Fluid Dynamics
Authors: Congying Jiang | Yuchen Gu | Wanbing Guan | Meng Ni | Junkang Sang | Zheng Zhong | Subhash C. Singhal
Source: Journal of The Electrochemical Society (article, 2020-03-06)
Field: Materials Science — Materials Chemistry

Thermal Stress Analysis of Solid Oxide Fuel Cell with Z-type and Serpentine-Type Channels Considering Pressure Drop A thermo-electro-chemo-mechanical coupled 3D model was applied to simulate the performance and thermal stress of a double-sided cathode structured solid oxide fuel cell (DSC-SOFC) with two different air channel configur.ations: Z-type parallel and triple-parallel serpentine. The distribution of temperature, current density, fuel gas and thermal stress under different voltages in DCS-SOFC was illustrated, and the output power density of the cell was analyzed considering both the electrochemical power and the dissipative power caused by the pressure drop. It was found that the Z-type parallel cell gave a better performance under a low current density, while the triple-parallel serpentine cell was more efficient at a current density higher than 6330 A.m(-2). A comparison of thermal stress distributions between the two flow field designs showed a small difference in maximum 1st principle stresses under the same operational voltages. Compared to the Z-type parallel flow field, the maximum 1st principle stress in the triple-parallel serpentine was much smaller under the same current density or electrochemical power, while much larger under the same output power. (C) 2020 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited. Power density ; Current density ; Cathode ; Pressure drop ; Materials science ; Voltage ; Voltage drop ; Solid oxide fuel cell ; Thermal ; Stress (linguistics) ; Current (fluid) ; Oxide ; Electrochemistry ; Mechanics ; Power (physics) ; Analytical Chemistry (journal) ; Electrical engineering ; Thermodynamics ; Chemistry ; Anode ; Electrode ; Physics ; Engineering ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electronic and Structural Properties of Oxides
Authors: Jyoti Shukla | Vijay Pal Singh | Pritam Mukhopadhyay
Source: ChemistryOpen (review, 2020-03-01)
Field: Materials Science — Materials Chemistry

Molecular and Supramolecular Multiredox Systems The design and synthesis of molecular and supramolecular multiredox systems have been summarized. These systems are of great importance as they can be employed in the next generation of materials for energy storage, energy transport, and solar fuel production. Nature provides guiding pathways and insights to judiciously incorporate and tune the various molecular and supramolecular design aspects that result in the formation of complex and efficient systems. In this review, we have classified molecular multiredox systems into organic and organic-inorganic hybrid systems. The organic multiredox systems are further classified into multielectron acceptors, multielectron donors and ambipolar molecules. Synthetic chemists have integrated different electron donating and electron withdrawing groups to realize these complex molecular systems. Further, we have reviewed supramolecular multiredox systems, redox-active host-guest recognition, including mechanically interlocked systems. Finally, the review provides a discussion on the diverse applications, e. g. in artificial photosynthesis, water splitting, dynamic random access memory, etc. that can be realized from these artificial molecular or supramolecular multiredox systems. Supramolecular chemistry ; Ambipolar diffusion ; Artificial photosynthesis ; Nanotechnology ; Solar fuel ; Molecular recognition ; Molecular machine ; Supramolecular assembly ; Chemistry ; Materials science ; Molecule ; Computer science ; Electron ; Organic chemistry ; Physics Porphyrin and Phthalocyanine Chemistry ; Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Pannida Dugkhuntod | Chularat Wattanakit
Source: Catalysts (review, 2020-02-18)
Field: Chemistry — Inorganic Chemistry

A Comprehensive Review of the Applications of Hierarchical Zeolite Nanosheets and Nanoparticle Assemblies in Light Olefin Production Light olefins including ethylene, propylene and butylene are important building blocks in petrochemical industries to produce various chemicals such as polyethylene, polypropylene, ethylene oxide and cumene. Traditionally, light olefins are produced via a steam cracking process operated at an extremely high temperature. The catalytic conversion, in which zeolites have been widely used, is an alternative pathway using a lower temperature. However, conventional zeolites, composed of a pure microporous structure, restrict the diffusion of large molecules into the framework, resulting in coke formation and further side reactions. To overcome these problems, hierarchical zeolites composed of additional mesoporous and/or macroporous structures have been widely researched over the past decade. In this review, the recent development of hierarchical zeolite nanosheets and nanoparticle assemblies together with opening up their applications in various light olefin productions such as catalytic cracking, ethanol dehydration to ethylene, methanol to olefins (MTO) and other reactions will be presented. Olefin fiber ; Materials science ; Microporous material ; Petrochemical ; Cumene ; Zeolite ; Ethylene ; Catalysis ; Fluid catalytic cracking ; Ethylene oxide ; Chemical engineering ; Mesoporous material ; Cracking ; Organic chemistry ; Polymer ; Chemistry ; Copolymer ; Composite material Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: Richard M. Felder
Source:  (article, 2020-09-01)
Field: Chemistry — Physical and Theoretical Chemistry

Helping New Faculty Get Off To A Good Start College teaching may be the only skilled profession that does not routinely provide training to its novice practitioners. New faculty members at most universities have traditionally had to learn by themselves how to plan research projects, identify and cultivate funding sources, write proposals and get them funded, attract and supervise graduate students, and present their research results in an effective manner. They have also had to teach themselves how to devise stimulating lectures and rigorous but fair assignments and tests, how to motivate students to want to learn and how to make them active participants in the learning process, and how to help them develop critical problem-solving, communication, and teamwork skills. Perhaps hardest of all, they have had to figure out how to balance the competing time demands of teaching, research, and other professional and personal responsibilities. Learning all these things by trial and error usually takes years. Some new faculty members eventually learn them; many others never do and either fail to earn tenure or spend their careers as unproductive researchers and/or ineffective teachers. Library science ; State (computer science) ; Engineering education ; Management ; Associate editor ; Engineering ; Sociology ; Political science ; Computer science ; Engineering ethics ; Engineering management Various Chemistry Research Topics
Authors: Zhijian Gan | Shuanglong Lu | Li Qiu | Han Zhu | Hongwei Gu | Mingliang Du
Source: Chemical Engineering Journal (article, 2020-11-27)
Field: Materials Science — Materials Chemistry

Fine tuning of supported covalent organic framework with molecular active sites loaded as efficient electrocatalyst for water oxidation Catalysis ; Electrocatalyst ; Covalent bond ; Covalent organic framework ; Nanotechnology ; Carbon nanotube ; Materials science ; Selectivity ; Chemistry ; Chemical engineering ; Electrode ; Electrochemistry ; Organic chemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Weibin Lin | Dong-Qiang He | Haiyan Lu | Zhi‐Qiang Hu | Chuan‐Feng Chen
Source: Chemical Communications (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Sign inversions of circularly polarized luminescence for helical compounds by chemically fine-tuning operations Sign inversions of circularly polarized luminescence (CPL) for the hydro[5]helicene and [5]helicene derivatives were discovered and studied experimentally and theoretically. The inverted CPL signs from the hydro[5]helicene to [5]helicene derivatives were realized by one-step oxidation. The introduction of triphenylamine (TPA) subunits into the helical skeletons also led to the sign inversion of CPL only when there existed an enhanced intramolecular charge-transfer state with a small enough Egap. Helicene ; Intramolecular force ; Luminescence ; Triphenylamine ; Sign (mathematics) ; Circular polarization ; Chemistry ; Photochemistry ; Materials science ; Crystallography ; Stereochemistry ; Optoelectronics ; Optics ; Physics ; Molecule ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Jinchao Lou | Michael D. Best
Source: Chemistry - A European Journal (article, 2020-04-16)
Field: Materials Science — Biomaterials

A General Approach to Enzyme‐Responsive Liposomes Liposomes are effective nanocarriers due to their ability to deliver encapsulated drugs to diseased cells. Nevertheless, liposome delivery would be improved by enhancing the ability to control the release of contents at the target site. While various stimuli have been explored for triggering liposome release, enzymes provide excellent targets due to their common overexpression in diseased cells. We present a general approach to enzyme-responsive liposomes exploiting targets that are commonly aberrant in disease, including esterases, phosphatases, and β-galactosidases. Responsive lipids correlating with each enzyme family were designed and synthesized bearing an enzyme substrate moiety attached via a self-immolating linker to a non-bilayer lipid scaffold, such that enzymatic hydrolysis triggers lipid decomposition to disrupt membrane integrity and release contents. Liposome dye leakage assays demonstrated that each enzyme-responsive liposome yielded significant content release upon enzymatic treatment compared to minimal release in controls. Results also showed that fine-tuning liposome composition was critical for controlling release. DLS analysis showed particle size increases in the cases of esterase- and β-galactosidase-responsive lipids, supporting alterations to membrane properties. These results showcase an effective modular strategy that can be tailored to target different enzymes, providing a promising new avenue for advancing liposomal drug delivery. Liposome ; Nanocarriers ; Enzyme ; Chemistry ; Lipid bilayer ; Drug delivery ; Biochemistry ; Bilayer ; Biophysics ; Membrane ; Biology Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Borja Ortín‐Rubio | Hosein Ghasempour | Vincent Guillerm | Ali Morsali | Judith Juanhuix | Inhar Imaz | Daniel Maspoch
Source: Journal of the American Chemical Society (article, 2020-05-01)
Field: Chemistry — Inorganic Chemistry

Net-Clipping: An Approach to Deduce the Topology of Metal–Organic Frameworks Built with Zigzag Ligands Herein we propose a new approach for deducing the topology of metal-organic frameworks (MOFs) assembled from organic ligands of low symmetry, which we call <i>net-clipping</i>. It is based on the construction of nets by rational deconstruction of edge-transitive nets comprising higher-connected molecular building blocks (MBBs). We have applied net-clipping to predict the topologies of MOFs containing zigzag ligands. To this end, we derived 2-connected (2-c) zigzag ligands from 4-c square-like MBBs by first splitting the 4-c nodes into two 3-c nodes and then clipping their two diagonally connecting groups. We demonstrate that, when this approach is applied to the 17 edge-transitive nets containing square-like 4-c MBBs, net-clipping leads to generation of 10 nets with different underlying topologies. Moreover, we report that literature and experimental research corroborate successful implementation of our approach. As proof-of-concept, we employed net-clipping to form three new MOFs built with zigzag ligands, each of which exhibits the deduced topology. Zigzag ; Net (polyhedron) ; Clipping (morphology) ; Topology (electrical circuits) ; Diagonal ; Network topology ; Transitive relation ; Chemistry ; Mathematics ; Combinatorics ; Computer science ; Geometry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties