jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pramod C. Raichure | Vishal Kachwal | Inamur Rahaman Laskar
Source: Molecules (article, 2021-12-29)
Field: Materials Science — Materials Chemistry

‘Aggregation-Induced Emission’ Active Mono-Cyclometalated Iridium(III) Complex Mediated Efficient Vapor-Phase Detection of Dichloromethane Selective vapor-phase detection of dichloromethane (DCM) is a challenge, it being a well-known hazardous volatile organic solvent in trace amounts. With this in mind, we have developed an 'Aggregation-induced Emission' (AIE) active mono-cyclometalated iridium(III)-based (M1) probe molecule, which detects DCM sensitively and selectively in vapor phase with a response time <30 s. It reveals a turn-on emission (non-emissive to intense yellow) on exposing DCM vapor directly to the solid M1. The recorded detection limit is 4.9 ppm for DCM vapor with pristine M1. The mechanism of DCM detection was explored. Moreover, the detection of DCM vapor by M1 was extended with a low-cost filter paper as the substrate. The DCM is weakly bound with the probe and can be removed with a mild treatment, so, notably, the probe can be reused. Dichloromethane ; Iridium ; Detection limit ; Vapor phase ; Chemistry ; Solvent ; Volatile organic compound ; Phase (matter) ; Molecule ; Analytical Chemistry (journal) ; Photochemistry ; Organic chemistry ; Chromatography ; Catalysis Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: M. Beniyel | M. Sivapragash | S.C. Vettivel | P. Senthil Kumar | K. K. Ajith Kumar | Keshavan Niranjan
Source: Bulletin of the Polish Academy of Sciences Technical Sciences (article, 2021-02-17)
Field: Materials Science — Biomaterials

Optimization of tribology parameters of AZ91D magnesium alloy in dry sliding condition using response surface methodology and genetic algorithm In the present research, the wear behaviour of magnesium alloy (MA) AZ91D is studied and optimized. MA AZ91D is casted using a die-casting method. The tribology experiments are tested using pin-on-disc tribometer. The input parameters are sliding velocity (1‒3&amp;nbsp;m/s), load (1‒5 kg), and distance (0.5‒1.5 km). The worn surfaces are characterized by a scanning electron microscope (SEM) with energy dispersive spectroscopy (EDS). The response surface method (RSM) is used for modelling and optimising wear parameters. This quadratic equation and RSM-optimized parameters are used in genetic algorithm (GA). The GA is used to search for the optimum values which give the minimum wear rate and lower coefficient of friction. The developed equations are compared with the experimental values to determine the accuracy of the prediction. Tribometer ; Tribology ; Response surface methodology ; Materials science ; Magnesium alloy ; Die casting ; Scanning electron microscope ; Genetic algorithm ; Coefficient of determination ; Casting ; Alloy ; Metallurgy ; Composite material ; Mathematics ; Mathematical optimization ; Statistics Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Asma Abdulelah | Saad Hussein Abed Hamed | Mohammed Rasheed | Suha SHIHAB | Taha Rashid | Mohammed Thamer Kamil Alkhazraji
Source: Journal of Al-Qadisiyah for Computer Science and Mathematics (article, 2021-02-28)
Field: Chemistry — Analytical Chemistry

The Application of Color Image Compression Based on Discrete Wavelet Transform The rapid progress in technology has been the use of color images that contain very large data and to transfer large information without loss of image information led to the creation of an important tool used to compress the color image, which is the modern wavelengths derived from polynomials, depending on the influencers (s,r) responsible for expansion, contraction and compensation in The parent function for obtaining the functions at each point depends on the influences responsible for the formation of the wavelet functions from which we derive the appropriate filter responsible for analyzing the color image and divide it into parameters that divide into two parts Approach and Details. In this work, new wavelets were used in order to find the exact solution to a number of important numerical problems in the field of mathematics. These methods are tested in the field of multi resolution analysis (MRA) for using in the field of image processing where it was used in the analysis and compression of the color image, calculating the most important image quality Mean Square Error (MSE) and Peak signal-to-noise ratio (PSNR). Standards and comparing the results with the results obtained using standard wavelets used in the Matlab program that was used in this work. In physics, the images of atoms were taken, random images were designed and designed with a size (256 x256) that were processed using modern wavelets. Wavelet ; Color image ; Artificial intelligence ; Computer vision ; Computer science ; Wavelet transform ; Mathematics ; Image compression ; Image processing ; Algorithm ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Neural Networks and Applications ; Fault Detection and Control Systems
Authors: Alister R. Dale‐Evans | Martin Robinson | Henry Lloyd-Laney | David J. Gavaghan | Alan M. Bond | Alison Parkin
Source: Frontiers in Chemistry (article, 2021-06-14)
Field: Chemistry — Electrochemistry

A Voltammetric Perspective of Multi-Electron and Proton Transfer in Protein Redox Chemistry: Insights From Computational Analysis of Escherichia coli HypD Fourier Transformed Alternating Current Voltammetry This paper explores the impact of pH on the mechanism of reversible disulfide bond (CysS-SCys) reductive breaking and oxidative formation in <i>Escherichia coli</i> hydrogenase maturation factor HypD, a protein which forms a highly stable adsorbed film on a graphite electrode. To achieve this, low frequency (8.96 Hz) Fourier transformed alternating current voltammetric (FTACV) experimental data was used in combination with modelling approaches based on Butler-Volmer theory with a dual polynomial capacitance model, utilizing an automated two-step fitting process conducted within a Bayesian framework. We previously showed that at pH 6.0 the protein data is best modelled by a redox reaction of two separate, stepwise one-electron, one-proton transfers with slightly "crossed" apparent reduction potentials that incorporate electron and proton transfer terms ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msubsup><mml:mi>E</mml:mi> <mml:mrow><mml:mtext>app</mml:mtext> <mml:mn>2</mml:mn></mml:mrow> <mml:mn>0</mml:mn></mml:msubsup> </mml:mrow> </mml:math> > <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msubsup><mml:mi>E</mml:mi> <mml:mrow><mml:mtext>app</mml:mtext> <mml:mn>1</mml:mn></mml:mrow> <mml:mn>0</mml:mn></mml:msubsup> </mml:mrow> </mml:math> ). Remarkably, rather than collapsing to a concerted two-electron redox reaction at more extreme pH, the same two-stepwise one-electron transfer model with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msubsup><mml:mi>E</mml:mi> <mml:mrow><mml:mtext>app</mml:mtext> <mml:mn>2</mml:mn></mml:mrow> <mml:mn>0</mml:mn></mml:msubsup> </mml:mrow> </mml:math> > <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msubsup><mml:mi>E</mml:mi> <mml:mrow><mml:mtext>app</mml:mtext> <mml:mn>1</mml:mn></mml:mrow> <mml:mn>0</mml:mn></mml:msubsup> </mml:mrow> </mml:math> continues to provide the best fit to FTACV data measured across a proton concentration range from pH 4.0 to pH 9.0. A similar, small level of crossover in reversible potentials is also displayed in overall two-electron transitions in other proteins and enzymes, and this provides access to a small but finite amount of the one electron reduced intermediate state. Electron transfer ; Redox ; Chemistry ; Algorithm ; Physical chemistry ; Computer science ; Inorganic chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electrochemical sensors and biosensors
Authors: Doaa S. Jubair | Alwan Alwan | Walid K. Hamoudi
Source: Engineering and Technology Journal (article, 2021-07-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sensing Performance of Mono and Bimetallic Nano Photonics Surface Enhanced Raman Scattering (SERS) Devices In this research, sensing performance of mono and bimetallic nanophotonics SERS sensors of gold-silver nano-columns for the detection of chlorpyrifos was investigated. For optimum substrates for Gold-silver/nano-column surface-enhanced, Raman scattering (SERS) was achieved with the silicon substrate. By combining the Ag SERS activity with the Au chemical stability and nano-columns Si large field enhancement, the Au-Ag/nano-columns Si substrate revealed perfect reproducibility, homogeneity, sensitivity in addition to chemical stability. The sensors were tested by Atomic force microscope (AFM), field emission scanning electron microscope (FESEM), energy-dispersive X-ray analysis (EDS), and X-ray diffraction (XRD). Findings presented in this research indicated modified distributions and sizes of formed alloy nanoparticles, and the hot spots junctions within the nanophotonics layer after changing the nanoparticles types. The SERS sensors performance displayed an excellent recognition of ultra-low concentrations of chlorpyrifos solutions with an exponential relationship with the Raman signal. The highest enhancement factor (Ef=1.56×106) and minimum limit of detection 0.069 mg/Kg were obtained with Au-Ag sensors. Raman scattering ; Materials science ; Bimetallic strip ; Nanophotonics ; Raman spectroscopy ; Substrate (aquarium) ; Scanning electron microscope ; Nano- ; Field emission microscopy ; Nanoparticle ; Nanotechnology ; Colloidal gold ; Analytical Chemistry (journal) ; Diffraction ; Optics ; Metal ; Chemistry ; Chromatography Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Electrochemical Analysis and Applications
Authors: Chenchen Song | Todd J. Martı́nez | Jeffrey B. Neaton
Source: The Journal of Chemical Physics (article, 2021-07-09)
Field: Chemistry — Spectroscopy

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods We introduce a diagrammatic approach to facilitate the automatic derivation of analytical nuclear gradients for tensor hyper-contraction (THC) based electronic structure methods. The automatically derived gradients are guaranteed to have the same scaling in terms of both operation count and memory footprint as the underlying energy calculations, and the computation of a gradient is roughly three times as costly as the underlying energy. The new diagrammatic approach enables the first cubic scaling implementation of nuclear derivatives for THC tensors fitted in molecular orbital basis (MO-THC). Furthermore, application of this new approach to THC-MP2 analytical gradients leads to an implementation, which is at least four times faster than the previously reported, manually derived implementation. Finally, we apply the new approach to the 14 tensor contraction patterns appearing in the supporting subspace formulation of multireference perturbation theory, laying the foundation for developments of analytical nuclear gradients and nonadiabatic coupling vectors for multi-state CASPT2. Diagrammatic reasoning ; Tensor (intrinsic definition) ; Scaling ; Computation ; Computer science ; Statistical physics ; Subspace topology ; Perturbation theory (quantum mechanics) ; Physics ; Algorithm ; Mathematics ; Geometry ; Quantum mechanics ; Artificial intelligence Advanced NMR Techniques and Applications ; Quantum, superfluid, helium dynamics ; Advanced Chemical Physics Studies
Authors: Geetanjali S. Guggari | S Shivakumar | G. A. Manjunath | R. Nikhil | Alagar Karthick | Abhilash Edacherian | C. Ahamed Saleel | Asif Afzal | S. Prasath | B. Saleh
Source: Advances in Materials Science and Engineering (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Thermal and Mechanical Properties of Vinyl Ester Hybrid Composites with Carbon Black and Glass Reinforcement The objective of the work is to investigate both thermal and mechanical properties of vinyl ester/glass composites incorporated with different percentages of carbon black reinforcements through experimental approaches. Analysis of glass transition temperature, thermogravimetric analysis (TGA), degradation temperature, hardness, flexural strength, etc. is performed using differential scanning calorimeter, X‐ray diffraction, tensile machine, and flexural machine, respectively. The scanning electron microscope was used for surface fracture studies. The degradation temperature reduces initially with the percentage of carbon black and then increases. Glass transition temperature increases with the percentage of carbon black while above 500°C temperature, the weight percentage of composite drops. The results also reveal that 4% of carbon with vinyl ester improved the tensile strength by 30%, hardness by 35%, flexural strength by 45%, flexural modulus by 66%, and interlaminate shear strength by 44% when compared with the other percentage of carbon black. Materials science ; Composite material ; Reinforcement ; Carbon black ; Vinyl ester ; Thermal ; Carbon fibers ; Composite number ; Polymer ; Natural rubber ; Copolymer Polymer Nanocomposites and Properties ; Epoxy Resin Curing Processes ; Synthesis and properties of polymers
Authors: Yaqi Wu | Bert M. Weckhuysen
Source: Angewandte Chemie (article, 2021-03-30)
Field: Chemistry — Inorganic Chemistry

Separation and Purification of Hydrocarbons with Porous Materials Abstract This Minireview focuses on the developments of the adsorptive separation of methane/nitrogen, ethene/ethane, propene/propane mixtures as well as on the separation of C 8 aromatics (i.e. xylene isomers) with a wide variety of materials, including carbonaceous materials, zeolites, metal–organic frameworks, and porous organic frameworks. Some recent important developments for these adsorptive separations are also highlighted. The advantages and disadvantages of each material category are discussed and guidelines for the design of improved materials are proposed. Furthermore, challenges and future developments of each material type and separation processes are discussed. Propane ; Propene ; Porosity ; Metal-organic framework ; Methane ; Materials science ; Gas separation ; Chemical engineering ; Porous medium ; Xylene ; Organic chemistry ; Chemistry ; Adsorption ; Catalysis ; Toluene Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Zeolite Catalysis and Synthesis
Authors: Lei Sun | Xiaofei Fan | Sheng Huang | Shuangxia Luo | Lili Zhao | Xueping Chen | Yi He | Xuesong Suo
Source: Journal of Sensors (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Research on Classification Method of Eggplant Seeds Based on Machine Learning and Multispectral Imaging Classification Eggplant Seeds In this study, eggplant seeds of fifteen different varieties were selected for discriminant analyses with a multispectral imaging technique. Seventy‐eight features acquired with the multispectral images were extracted from individual eggplant seeds, which were then classified using SVM and a one‐dimensional convolutional neural network (1D‐CNN), and the overall accuracy was 90.12% and 94.80%, respectively. A two‐dimensional convolutional neural network (2D‐CNN) was also adopted for discrimination of seed varieties, and an accuracy of 90.67% was achieved. This study not only demonstrated that multispectral imaging combining machine learning techniques could be used as a high‐throughput and nondestructive tool to discriminate seed varieties but also revealed that the shape of the seed shell may not be exactly the same as the female parents due to the genetic and environmental factors. Multispectral image ; Artificial intelligence ; Pattern recognition (psychology) ; Computer science ; Machine learning ; Horticulture ; Biology Spectroscopy and Chemometric Analyses ; Remote Sensing and Land Use ; Smart Agriculture and AI
Authors: Maimunah Mohd Ali | Norhashila Hashim | Samsuzana Abd Aziz | Ola Lasekan
Source: Advances in Agricultural and Food Research Journal (article, 2021-08-23)
Field: Chemistry — Analytical Chemistry

Quality Inspection of Food and Agricultural Products using Artificial Intelligence A rising awareness for quality inspection of food and agricultural products has generated a growing effort to develop rapid and non-destructive techniques. Quality detection of food and agricultural products has prime importance in various stages of processing due to the laborious processes and the inability of the system to measure the whole of the food production. The detection of food quality has previously depended on various destructive techniques that require sample destruction and a large amount of postharvest losses. Artificial Intelligence (AI) has emerged with big data technologies and high-performance computation to create new opportunities in the multidisciplinary agri-food domain. This review presents the key concepts of AI comprising an expert system, artificial neural network (ANN), and fuzzy logic. A special focus is laid on the strength of AI applications in determining food quality for producing high and optimum yields. It was demonstrated that ANN provides the best result for modelling and effective in real-time monitoring techniques. The future use of AI for assessing quality inspection is promising which could lead to a real-time as well as rapid evaluation of various food and agricultural products. Quality (philosophy) ; Computer science ; Food processing ; Food quality ; Agriculture ; Artificial neural network ; Artificial intelligence ; Risk analysis (engineering) ; Business ; Food science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies
Authors: Selvaraju Sivamani | Dharmar Manimaran | A Banupriya | Naveen Prathap | Vasu Gajendiran | P. Kanakasabai
Source: Indian Journal of Science and Technology (review, 2021-09-05)
Field: Chemistry — Analytical Chemistry

A Comprehensive Review on Liquid-Liquid Extraction Based Systems in Treatment of Textile Wastewater Objectives: To present an overview on various extraction systems used in treatment of textile wastewater. Methods: Google Scholar database was used to collect literature on liquid-liquid extraction systems in treatment of textile wastewater between 2000 and 2021. Findings: Even though a variety of methods are available for treatment of textile wastewater, certain methods remain neglected without much attention. One such method is liquid-liquid extraction-based systems. Hence, the manuscript presented an overview on applications of liquid-liquid extraction systems in treatment of textile wastewater. Novelty: Wastewater treatment is most important in today’s life because of excess urbanization and industrialization. In developing countries, tonnes of wastewater is discharged without prior treatment. Hence, liquidliquid extraction could be a novel method for treatment of textile wastewater. Keywords: Wastewater; Liquidliquid extraction; Liquid membrane; Cloud point extraction; Reverse micellar extraction Wastewater ; Textile ; Extraction (chemistry) ; Sewage treatment ; Environmental science ; Waste management ; Pulp and paper industry ; Process engineering ; Computer science ; Chromatography ; Materials science ; Chemistry ; Environmental engineering ; Engineering Dye analysis and toxicity
Authors: Thi Hong Quan Vu | Thi Tuyet Doan | Barsha Jain | Ravi Teja Velpula | Tung Cao Thanh Pham | Hieu Pham Trung Nguyen | Hoang‐Duy Nguyen
Source: Micromachines (article, 2021-08-15)
Field: Materials Science — Materials Chemistry

Improving Color Quality of Nanowire White Light-Emitting Diodes with Mn4+ Doped Fluoride Nanosheets A two-dimensional nanostructured fluoride red-emitting phosphor with an excellent quantum yield of ~91% is studied for cost-effective and high-color quality nanowire white light-emitting diodes (WLEDs). K<sub>2</sub>TiF<sub>6</sub>:Mn<sup>4+</sup> phosphors are synthesized via an emulsification method using surfactants as sodium dodecyl sulphonate and oleic acid. The K<sub>2</sub>TiF<sub>6</sub>:Mn<sup>4+</sup> phosphors in ultra-thin and nanosheet crystals are observed via scanning electron microscopy and high-resolution transmission electron microscopy. The surfactants are found to play a key role in inhibition of KTFM crystal growth process and stabilization of Mn<sup>4+</sup> ions doping into the K<sub>2</sub>TiF<sub>6</sub> host. The prepared phosphors exhibited intensive red emission at approximately 632 nm and excellent thermal stability in the range of 300-500 K upon 460 nm light excitation. Moreover, the K<sub>2</sub>TiF<sub>6</sub>:Mn<sup>4+</sup> nanosheets were integrated on InGaN/AlGaN nanowire WLEDs for color quality study. The results show that the nanowire WLEDs with red-emitting phosphor exhibit unprecedentedly high color rendering index ~96.4, and correlated color temperature ~4450 K. Phosphor ; Materials science ; Nanowire ; Color rendering index ; Doping ; Diode ; Transmission electron microscopy ; Nanosheet ; Optoelectronics ; Scanning electron microscope ; Light-emitting diode ; Luminescence ; High-resolution transmission electron microscopy ; Nanotechnology ; Composite material Luminescence Properties of Advanced Materials ; Ga2O3 and related materials ; Inorganic Fluorides and Related Compounds
Authors: Noor Waleed Ibrahim | Monther Faisal Mahdi | Ayad M.R. Raauf
Source: Egyptian Journal of Chemistry (article, 2021-09-01)
Field: Chemistry — Organic Chemistry

Design, Molecular Docking, Synthesis and Evaluation of New Isatin Derivatives Bearing Pyridine Moiety as Potential Tyrosine Kinase Inhibitors A series of new 1-(3-imino-2-oxoindolin-5-yl)-3-phenylurea derivatives were synthesized starting from 5-aminoisatin; as a part of our program to compose multicomponent hybrid templates with potential pharmaceutical recognition and evaluate them as inhibitors of receptor tyrosine kinase. The proposed chemicals were synthesized and purified satisfactorily; They were classified and identified using a variety of methods: melting point, IR spectroscopy, 1H-NMR and13C-NMR; The effectiveness of these novel chemicals was tested for their in vitro cytotoxic activity and In silico tyrosine kinase selectivity through molecular docking via GOLD Suite (v.5.7.1); There is a good agreement between our docked results and the experimental results (In vitro study) since the compound 3a was the most potent cytotoxic scaffold shows the highest docking results and at the same time showing a promising antitumor activity among the tested compounds when tested against (A549) cancer cell lines by the MTT assay with IC50= 30.4 μM in comparison with erlotinib. Furthermore, using SWISS ADME, the drug likeness of these selected anti-proliferative drugs was anticipated based on their pharmacokinetics profiles. By not violating Lipinski's rule of five, the anti-proliferative drugs were determined to be orally safe. This study proposed a method for developing effective anti-proliferative drugs that target their target enzyme. Isatin ; Moiety ; Docking (animal) ; Pyridine ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Tyrosine kinase ; Biochemistry ; Organic chemistry ; Signal transduction ; Medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives