jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Magda H. Abdellattif | Eman O. Hamed | Nourhan Kh. R. Elhoseni | Mohamed G. Assy | Abdul‐Hamid Emwas | Mariusz Jaremko | İsmail Çeli̇k | Abderrahim Titi | Krishna Kumar Yadav | Marwa S. Elgendy | Wesam S. Shehab
Source: Scientific Reports (article, 2023-11-06)
Field: Chemistry — Organic Chemistry

Synthesis of novel pyrazolone candidates with studying some biological activities and in-silico studies Pyranopyrazole derivatives have a vital role in the class of organic compounds because of their broad spectrum of biological and pharmacological importance. Our current goal is the [3 + 3] cycloaddition of benzoyl isothiocyanate and pyrazolone 1 to undergo oxidation cyclization, producing pyrazoloxadiazine 3. The diol 5 was obtained as a condensation of two equivalents of 1 with thiophene-2-carboxaldehyde in acetic acid above the sodium acetate mixture. When the condensation was carried out in piperidine under fusion, unsaturated ketone 4 was obtained. The pyrazolo pyran derivative 11 resulted from the [3 + 3] cycloaddition of 1 and cinnamic acid, while the Pyrone derivative was prepared by acylation of 12 with two equivalents of acetic anhydride. Phthalic anhydride undergoes arylation using zinc chloride as a catalyst. The cyclic keto acid 23 was synthesized by the action of succinic anhydride on 12 in the acetic medium, while the latter reacted with cinnamic acid, leading to pyrazole derivative 24. All of these reactions were through the Michael reaction mechanism. All the tested compounds showed good antimicrobial activity against pathogenic microorganisms; newly synthesized compounds were also screened for their antioxidant activity. Rational studies were carried out by the ABTs method to allow a broader choice of activities. In addition, similar off-compounds were conducted. Molecular docking studies with the CB-Dock server and MD simulations were created with the default settings of the Solution Builder on the CHARMM-GUI server at 150 nm. A good correlation was obtained between the experimental results and the theoretical bioavailability predictions using POM theory. Chemistry ; Cycloaddition ; Acetic anhydride ; Acetic acid ; Organic chemistry ; Acetyl chloride ; Hydrazide ; Acylation ; Sodium acetate ; Catalysis Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation
Authors: Jessica Rimsza | Tina M. Nenoff
Source: Journal of Molecular Liquids (article, 2023-02-26)
Field: Chemistry — Organic Chemistry

Design of enhanced porous organic cage solubility in Type 2 porous liquids Porosity ; Solvent ; Solubility ; Porous medium ; Chemical engineering ; Molecule ; Steric effects ; Materials science ; Chemistry ; Solvent effects ; Selectivity ; Organic chemistry ; Catalysis Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Brandon Faceira | Lionel Teulé‐Gay | Jade Le Hébel | Christine Labrugère‐Sarroste | Fabienne Ibalot | Hou‐Yi Huang | Yucheng Huang | Chung‐Li Dong | Jean‐Paul Salvetat | Mario Maglione | Aline Rougier
Source: Advanced Materials Interfaces (article, 2023-08-03)
Field: Materials Science — Polymers and Plastics

Origin of the Memory Effect in Electrochromic Sputtered WO<sub>3</sub> Films: Composition, Structure, or Morphology? Abstract The memory effect property, described as a reversible color persistence while the potential is withdrawn, is of particular importance to reaching zero‐energy consumption electrochromic devices. Nevertheless, often observed in organic materials, it is poorly studied in oxides. In this study, electrochromic tungsten oxide thin films are elaborated at different working pressures by radiofrequency magnetron sputtering. The influence of the deposition pressure on the electrochemical properties of WO 3 films as well as on their memory effect is investigated. Three kinds of WO 3 films can be distinguished: with irreversible blue coloration, with reversible coloration presenting a high memory effect, and with reversible coloration with a low memory effect. The origin of these discrepancies is studied through the composition, the local atomic environment, and the morphology of the WO 3 thin films. An increase of transmittance at 550 nm as low as 15.8% in 48 h in air and 5.2% in 24 h in the electrolyte is recorded. This study highlights a better understanding of the memory effect property of electrochromic oxides for low‐consumption energy electrochromic devices, pointing out morphology as a key parameter. Electrochromism ; Materials science ; Thin film ; Electrolyte ; Transmittance ; Electrochromic devices ; Sputter deposition ; Tungsten oxide ; Chemical engineering ; Optoelectronics ; Sputtering ; Morphology (biology) ; Tungsten ; Nanotechnology ; Electrode ; Metallurgy ; Physical chemistry ; Chemistry Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; Advanced Memory and Neural Computing
Authors: Kuo Zhan | Yunzhe Jiang | Lars Heinke
Source: Chemical Communications (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Optical sensor array of chiral MOF-based Fabry–Pérot films for enantioselective odor sensing An optical sensor array based on photonic Fabry-Pérot films of surface-mounted metal-organic-frameworks (SURMOFs) with different homochiral structures is presented. It is used to detect and enantioselectively discriminant 3 pairs of chiral odor molecules, either pure or in binary mixtures. Enantioselective synthesis ; Odor ; Materials science ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Gas Sensing Nanomaterials and Sensors
Authors: Guadalupe Cuahuizo-Huitzil | Octavio Olivares‐Xometl | María Eugenia Castro | Paulina Arellanes-Lozada | Francisco J. Meléndez | Ivo Torres | Claudia Santacruz-Vázquez | Verónica Santacruz-Vázquez
Source: Materials (article, 2023-08-21)
Field: Materials Science — Biomaterials

Artificial Neural Networks for Predicting the Diameter of Electrospun Nanofibers Synthesized from Solutions/Emulsions of Biopolymers and Oils In the present work, different configurations of nt iartificial neural networks (ANNs) were analyzed in order to predict the experimental diameter of nanofibers produced by means of the electrospinning process and employing polyvinyl alcohol (PVA), PVA/chitosan (CS) and PVA/<i>aloe vera</i> (Av) solutions. In addition, gelatin type A (GT)/alpha-tocopherol (α-TOC), PVA/olive oil (OO), PVA/orange essential oil (OEO), and PVA/anise oil (AO) emulsions were used. The experimental diameters of the nanofibers electrospun from the different tested systems were obtained using scanning electron microscopy (SEM) and ranged from 93.52 nm to 352.1 nm. Of the three studied ANNs, the one that displayed the best prediction results was the one with three hidden layers with the flow rate, voltage, viscosity, and conductivity variables. The calculation error between the experimental and calculated diameters was 3.79%. Additionally, the correlation coefficient (R<sup>2</sup>) was identified as a function of the ANN configuration, obtaining values of 0.96, 0.98, and 0.98 for one, two, and three hidden layer(s), respectively. It was found that an ANN configuration having more than three hidden layers did not improve the prediction of the experimental diameter of synthesized nanofibers. Nanofiber ; Polyvinyl alcohol ; Electrospinning ; Materials science ; Scanning electron microscope ; Chemical engineering ; Porosity ; Gelatin ; Composite material ; Conductivity ; Chitosan ; Polymer ; Chemistry ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Hunter B. Andrews | Luke R. Sadergaski | Samantha K. Cary
Source: ACS Omega (article, 2023-01-03)
Field: Chemistry — Analytical Chemistry

Pursuit of the Ultimate Regression Model for Samarium(III), Europium(III), and LiCl Using Laser-Induced Fluorescence, Design of Experiments, and a Genetic Algorithm for Feature Selection Laser-induced fluorescence spectroscopy, Raman scattering, and partial least squares regression models were optimized for the quantification of samarium (0-150 μg mL<sup>-1</sup>), europium (0-75 μg mL<sup>-1</sup>), and lithium chloride (0.1-12 M) with a transformational preprocessing strategy. Selecting combinations of preprocessing methods to optimize the prediction performance of regression models is frequently a major bottleneck for chemometric analysis. Here, we propose an optimization tool using an innovative combination of optimal experimental designs for selecting preprocessing transformation and a genetic algorithm (GA) for feature selection. A D-optimal design containing 26 samples (i.e., combinations of preprocessing strategies) and a user-defined design (576 samples) did not statistically lower the root mean square error of the prediction (RMSEP). The greatest improvement in prediction performance was achieved when a GA was used for feature selection. This feature selection greatly lowered RMSEP statistics by an average of 53%, resulting in the top models with percent RMSEP values of 0.91, 3.5, and 2.1% for Sm(III), Eu(III), and LiCl, respectively. These results indicate that preprocessing corrections (e.g., scatter, scaling, noise, and baseline) alone cannot realize the optimal regression model; feature selection is a more crucial aspect to consider. This unique approach provides a powerful tool for approaching the true optimum prediction performance and can be applied to numerous fields of spectroscopy and chemometrics to rapidly construct models. Feature selection ; Chemometrics ; Artificial intelligence ; Partial least squares regression ; Computer science ; Pattern recognition (psychology) ; Feature (linguistics) ; Mean squared error ; Algorithm ; Mathematics ; Statistics ; Machine learning Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Geochemistry and Geologic Mapping
Authors: Kaidi Wang | Jing Chen | Jay Martiniuk | Xiangyun Ma | Qifeng Li | Vivien Measday | Xiaonan Lu
Source: Applied and Environmental Microbiology (article, 2023-12-01)
Field: Chemistry — Analytical Chemistry

Species identification and strain discrimination of fermentation yeasts <i>Saccharomyces cerevisiae</i> and <i>Saccharomyces uvarum</i> using Raman spectroscopy and convolutional neural networks The use of <i>S. cerevisiae and S. uvarum</i> yeast starter cultures is a common practice in the alcoholic beverage fermentation industry. As yeast strains from different or the same species have variable fermentation properties, rapid and reliable typing of yeast strains plays an important role in the final quality of the product. In this study, Raman spectroscopy combined with CNN achieved accurate identification of <i>S. cerevisiae</i> and <i>S. uvarum</i> isolates at both the species and strain levels in a rapid, non-destructive, and easy-to-operate manner. This approach can be utilized to test the identity of commercialized dry yeast products and to monitor the diversity of yeast strains during fermentation. It provides great benefits as a high-throughput screening method for agri-food and the alcoholic beverage fermentation industry. This proposed method has the potential to be a powerful tool to discriminate <i>S. cerevisiae and S. uvarum</i> strains in taxonomic, ecological studies and fermentation applications. Saccharomyces cerevisiae ; Yeast ; Fermentation ; Strain (injury) ; Wine ; Biology ; Raman spectroscopy ; Food science ; Saccharomyces ; Biological system ; Artificial intelligence ; Biochemistry ; Computer science ; Physics ; Optics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Identification and Quantification in Food
Authors: L. Verma | François Kremer | Karine Chevalier-Jabet
Source: Progress in Nuclear Energy (article, 2023-04-06)
Field: Materials Science — Materials Chemistry

Defective PWR fuel rods detection and characterization using an Artificial Neural Network Coolant ; Rod ; Materials science ; Nuclear engineering ; Pellet ; Cladding (metalworking) ; Fission ; Diffusion ; Nuclear fission product ; Sensitivity (control systems) ; Artificial neural network ; Biological system ; Mechanics ; Fission products ; Environmental science ; Computer science ; Nuclear physics ; Thermodynamics ; Neutron ; Composite material ; Physics ; Artificial intelligence Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear Engineering Thermal-Hydraulics
Authors: Jean‐Marc Joubert | Bartek Kaplan | Malin Selleby
Source: Calphad (article, 2023-05-16)
Field: Materials Science — General Materials Science

The specific heat of Al-based compounds, evaluation of the Neumann-Kopp rule and proposal for a modified Neumann-Kopp rule Von Neumann architecture ; Melting point ; Neumann boundary condition ; Thermodynamics ; Mathematics ; Materials science ; Physics ; Mathematical analysis ; Boundary value problem ; Pure mathematics ; Composite material Metallurgical and Alloy Processes ; Thermodynamic and Structural Properties of Metals and Alloys ; Surface and Thin Film Phenomena
Authors: Yuejiao Zhang | Yin‐Ti Ren | Xiao-Huan Lv | Xiaolin Zhao | Rui Yang | Nie-Wei Wang | Chendong Jin | Zhang Hu | Ruqian Lian | Peng-Lai Gong | Ruining Wang | Jiang-Long Wang | Xingqiang Shi
Source: Physical review. B./Physical review. B (article, 2023-06-20)
Field: Materials Science — Materials Chemistry

Momentum matching and band-alignment type in van der Waals heterostructures: Interfacial effects and materials screening Momentum-matched type II van der Waals heterostructures (vdWHs) have been designed by assembling layered two-dimensional semiconductors (2DSs) with special band-structure combinations----that is, the valence band edge at the \ensuremath{\Gamma} point (the Brillouin-zone center) for one 2DS and the conduction-band edge at the \ensuremath{\Gamma} point for the other [Ubrig et al., Nat. Mater. 19, 299 (2020)]. However, the band offset sizes, band-alignment types, and whether momentum matched or not, all are affected by the interfacial effects between the component 2DSs, such as the quasichemical-bonding (QB) interaction between layers and the electrical dipole moment formed around the vdW interface. Here, based on density-functional theory calculations, first we probe the interfacial effects (including different QBs for valence and conduction bands, interface dipole, and the synergistic effects of these two aspects) on band-edge evolution in energy and valley (location in the Brillouin zone) and the resulting changes in band alignment and momentum matching for a typical vdWH of monolayer InSe and bilayer $\mathrm{W}{\mathrm{S}}_{2}$, in which the band edges of subsystems satisfy the special band-structure combination for a momentum-matched type II vdWH. Then, based on the conclusions of the studied interfacial effects, we propose a practical screening method for robust momentum-matched type II vdWHs. This practical screening method can also be applied to other band-alignment types. Our current study opens a way for practical screening and designing of vdWHs with robust momentum matching and band-alignment type. Brillouin zone ; Electronic band structure ; Band offset ; Dipole ; Heterojunction ; Condensed matter physics ; Band gap ; Quasi Fermi level ; Momentum (technical analysis) ; Density functional theory ; Direct and indirect band gaps ; Electric dipole moment ; Materials science ; Physics ; Quantum mechanics ; Valence band 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Mohadeseh Abbasi | Reza Reihanisaransari | Fatemeh Poustchi | Ali Hheidari | Parizad Ghanbarikondori | Hanifeh Salehi | Vahid Salehi | Mohaddeseh Izadkhah | Farimah Moazzam | Mohammadreza Allahyartorkaman
Source: Asian Pacific Journal of Cancer Prevention (article, 2023-11-01)
Field: Materials Science — Biomaterials

Toxicity of Carboplatin-Niosomal Nanoparticles in a Brain Cancer Cell Line Based on our discoveries, it is evident that carboplatin niosomal nanocarriers hold potential as an innovative approach to chemotherapy for brain cancer therapy. Carboplatin ; Nanocarriers ; Drug ; Pharmacology ; Glioma ; Medicine ; Cytotoxicity ; Zeta potential ; Cancer ; Cisplatin ; Chemotherapy ; Oncology ; Chemistry ; Internal medicine ; Cancer research ; Nanotechnology ; In vitro ; Nanoparticle ; Materials science ; Biochemistry Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment ; RNA Interference and Gene Delivery
Authors: Bhavita Kattula | Bharati Reddi | Aruna Jangam | L.R. Naik | Bala Manikanta Adimoolam | V. Suresh | Sayanna Are | Jagadeshwar Reddy Thota | Surender Singh Jadav | Mohammed Arifuddin | A. Addlagatta
Source: International Journal of Biological Macromolecules (article, 2023-05-11)
Field: Chemistry — Organic Chemistry

Development of 2-chloroquinoline based heterocyclic frameworks as dual inhibitors of SARS-CoV-2 MPro and PLPro Chemistry ; Proteases ; Cytotoxicity ; Moiety ; Stereochemistry ; Imine ; Protease ; Enzyme ; Small molecule ; Combinatorial chemistry ; Biochemistry ; In vitro Synthesis and biological activity ; Computational Drug Discovery Methods ; Click Chemistry and Applications
Authors: Harindu Rajapaksha | Logan J. Augustine | Sara E. Mason | Tori Z. Forbes
Source: Angewandte Chemie International Edition (article, 2023-05-13)
Field: Chemistry — Inorganic Chemistry

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System Together with the synthesis and experimental characterization of 14 hybrid materials containing [UO<sub>2</sub> X<sub>4</sub> ]<sup>2-</sup> (X=Cl<sup>-</sup> and Br<sup>-</sup> ) and organic cations, we report on novel methods for determining correlation trends in their formation enthalpy (ΔH<sub>f</sub> ) and observed vibrational signatures. ΔH<sub>f</sub> values were analyzed through isothermal acid calorimetry and a Density Functional Theory+Thermodynamics (DFT+T) approach with results showing good agreement between theory and experiment. Three factors (packing efficiency, cation protonation enthalpy, and hydrogen bonding energy [ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:msubsup><mml:mi>E</mml:mi> <mml:mrow><mml:mi>H</mml:mi> <mml:mo>,</mml:mo> <mml:mi>norm</mml:mi></mml:mrow> <mml:mi>total</mml:mi></mml:msubsup> <mml:annotation>${{E}_{H,{\rm { norm}}}^{{\rm { total}}}}$</mml:annotation> </mml:semantics> </mml:math> ]) were assessed as descriptors for trends in ΔH<sub>f</sub> . Results demonstrated a strong correlation between <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:msubsup><mml:mi>E</mml:mi> <mml:mrow><mml:mi>H</mml:mi> <mml:mo>,</mml:mo> <mml:mi>norm</mml:mi></mml:mrow> <mml:mi>total</mml:mi></mml:msubsup> <mml:annotation>${E_{{\rm{H}},{\rm{norm}}}^{{\rm{total}}} }$</mml:annotation> </mml:semantics> </mml:math> and ΔH<sub>f</sub> , highlighting the importance of hydrogen bonding networks in determining the relative stability of solid-state hybrid materials. Lastly, we investigate how hydrogen bonding networks affect the vibrational characteristics of uranyl solid-state materials using experimental Raman and IR spectroscopy and theoretical bond orders and find that hydrogen bonding can red-shift U≡O stretching modes. Overall, the tightly integrated experimental and theoretical studies presented here bridge the trends in macroscopic thermodynamic energies and spectroscopic features with molecular-level details of the geometry and electronic structure. This modeling framework forms a basis for exploring 3D hydrogen bonding as a tunable design feature in the pursuit of supramolecular materials by rational design. Uranyl ; Hydrogen bond ; Enthalpy ; Density functional theory ; Chemistry ; Raman spectroscopy ; Supramolecular chemistry ; Physical chemistry ; Thermodynamics ; Computational chemistry ; Protonation ; Materials science ; Molecule ; Organic chemistry ; Physics Radioactive element chemistry and processing ; Nuclear Materials and Properties ; Crystallography and molecular interactions
Authors: Christian Brütting | Tobias Standau | Johannes Meuchelböck | Peter Schreier | Holger Ruckdäschel
Source: e-Polymers (review, 2023-01-01)
Field: Materials Science — Polymers and Plastics

A review on semi-crystalline polymer bead foams from stirring autoclave: Processing and properties Abstract Bead foams have been widely used for more than 70 years, with expandable polystyrene and expanded polypropylene (EPP) being the main materials. There are different processes for producing bead foams, depending heavily on the material used (e.g., their thermal behavior). EPP is usually produced by a discontinuous stirring autoclave process, which is the main subject of this study. In this process, thermal treatment during the saturation phase leads to the formation of a second melt peak, which is considered an important prerequisite for the subsequent welding process, in which the individual foamed beads are welded into complex shaped parts by applying saturated steam to the beads in a cavity (so-called steam chest molding). To date, EPP is one of the main bead foams used industrially, but other materials such as polylactide and thermoplastic polyurethane can also be processed using the same technique. This review focuses on the important thermal and physical mechanisms during saturation and expansion and the parameters (material and process) that affect them. The process itself provides multiple possibilities to influence thermal behavior (i.e., crystallization) and expansion. Typical properties of resulting bead foams, which are found in many applications, are also considered. Materials science ; Composite material ; Bead ; Polystyrene ; Polypropylene ; Autoclave ; Saturation (graph theory) ; Polymer ; Welding ; Thermal expansion ; Polyurethane ; Thermal ; Metallurgy Polymer Foaming and Composites ; Polymer composites and self-healing ; Polymer crystallization and properties
Authors: Mohamed El Amine Ben Seghier | Ole Øystein Knudsen | Anders W. B. Skilbred | Daniel Höche
Source: npj Materials Degradation (article, 2023-11-24)
Field: Materials Science — Materials Chemistry

An intelligent framework for forecasting and investigating corrosion in marine conditions using time sensor data Abstract Corrosion of marine steel structures can be regarded as a time-dependent process that might result in critical strength loss and, eventually, failures. The availability of reliable forecasting models for corrosion would be useful, enabling intelligent maintenance program management, and increasing marine structure safety, while lowering in-service expenses. In this study, an intelligent framework based on a data-driven model is developed that employs a group method of data handling (GMDH) type neural network to forecast free atmospheric corrosion as time-series problem. Therefore, data from sensor data with a 30-min interval over a 110 day period that includes free atmospheric corrosion as well as environmental factors are used. In addition, the Shapley additive explanations (SHAP) technique is used to investigate the impact of the surrounding environmental factors on free atmospheric corrosion. For the performance evaluation of the proposed intelligent framework, selected comparative metrics are used. Findings demonstrate the high accuracy and efficiency of the time series data-driven framework for tackling free atmospheric corrosion progression in marine environments. Corrosion ; Process (computing) ; Time series ; Computer science ; Artificial neural network ; Duration (music) ; Environmental science ; Data mining ; Process engineering ; Reliability engineering ; Operations research ; Real-time computing ; Engineering ; Artificial intelligence ; Machine learning ; Materials science ; Metallurgy Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Structural Integrity and Reliability Analysis