jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sunday O. Olatunji | Taoreed O. Owolabi
Source: International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde) (article, 2023-02-06)
Field: Materials Science — Materials Chemistry

Modeling the band gap of spinel nano-ferrite material using a genetic algorithm based support vector regression computational method Abstract Spinel nano-ferrite compounds have attracted significant interest in industrial, scientific and technological communities as a result of their promising and unique features especially at nano-scale range. The present and future potentials of spinel nano-ferrite materials cut across several applications such as biotechnology, magnetic storage, sensors, magnetic hyperthermia, microwave absorbance and photo-catalysis. Enhancing the photocatalytic application of spinel nano-ferrite materials involves accommodation of foreign materials into the parent compound as well as appropriate fabrication technique which respectively alter the crystal structure and nano-size of the spinel nano-ferrite materials. This work implements the crystal lattice distortion and the size of nano-particles to develop, for the first time, hybridization of a support vector regression algorithm with a genetic algorithm for estimating the energy gap of doped spinel nano-ferrite materials. The developed hybrid genetic algorithm based support vector regression model was built using two hundred different spinel nano-ferrite materials doped with varieties of materials and synthesized through various methods. The developed genetic algorithm based support vector regression model that is characterized by low root mean square error and mean squared error of 0.3075 eV and 0.095 eV respectively, was further validated using eighteen different spinel nano-ferrite materials and the estimated energy gaps agree excellently with the experimental values. The influence of magnesium, aluminum and lanthanum on the band gap of spinel ferrite nanoparticles was investigated and studied using the developed genetic algorithm based support vector regression model. The developed model in this work ultimately provides a quick, accurate and precise method of characterizing the band gap of spinel nano-ferrite materials while circumventing experimental stress with conservation of appreciable time and other valuable resources. Spinel ; Materials science ; Ferrite (magnet) ; Band gap ; Nano- ; Support vector machine ; Computer science ; Metallurgy ; Machine learning ; Optoelectronics ; Composite material Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Electromagnetic wave absorption materials
Authors: Shiva Kumar Singh | J. Munévar | L. Mendonça-Ferreira | M. A. Ávila
Source: Crystals (article, 2023-07-21)
Field: Materials Science — Materials Chemistry

Next-Generation Quantum Materials for Thermoelectric Energy Conversion This review presents the recent advances in the search for thermoelectric (TE) materials, mostly among intermetallic compounds and in the enhancement of their TE performance. Herein, contemporary approaches towards improving the efficiency of heat–electricity conversion (e.g., energy harvesting and heat pumping) are discussed through the understanding of various emergent physical mechanisms. The strategies for decoupling the individual TE parameters, as well as the simultaneous enhancement of the TE power factor and the suppression of heat conduction, are described for nanoparticle-doped materials, high entropy alloys, and nanowires. The achievement of a superior TE performance due to emergent quantum phenomena is discussed for intermetallic chalcogenides and related systems (e.g., strong and weak topological insulators, Weyl and Dirac semimetals), and some of the most promising compounds within these classes are highlighted. It was concluded that high-entropy alloying provides a methodological breakthrough for employing band engineering methods along with various phonon scattering mechanisms towards significant TE efficiency improvement in conventional TE materials. Finally, topological semimetals and magnetic semimetals with several intriguing features, such as a violation of the Wiedemann–Franz law and outstanding perpendicular Nernst signals, are presented as strong candidates for becoming next-generation TE quantum materials. Thermoelectric effect ; Materials science ; Decoupling (probability) ; Semimetal ; Intermetallic ; Condensed matter physics ; Nernst effect ; Thermoelectric materials ; Engineering physics ; Nanotechnology ; Nernst equation ; Physics ; Quantum mechanics ; Band gap Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Topological Materials and Phenomena
Authors: Jamilu Usman | Sani I. Abba | Ibrahim Muhammed | Ismail Abdulazeez | Dahiru U. Lawal | Lukka Thuyavan Yogarathinam | Abdullah Bafaqeer | Nadeem Baig | Isam H. Aljundi
Source: Water (article, 2023-10-16)
Field: Materials Science — Surfaces, Coatings and Films

Advancing Sustainable Wastewater Treatment Using Enhanced Membrane Oil Flux and Separation Efficiency through Experimental-Based Chemometric Learning Efficient oil–water separation using membranes directly aligns with removing oil pollutants from water sources, promoting water quality. Hence, mitigating environmental harm from oil spills and contamination and fostering ecosystem health for sustainable development. Computational learning, such as artificial intelligence (AI), enhances membrane oil flux and separation efficiency by optimizing process parameters, leading to improved oil–water separation and aligning AI with sustainable environmental protection and resource efficiency solutions. This study employed phase-inversion coupled with sintering to create the ceramic membrane. The Stöber method was adopted to prepare the superhydrophobic silica sol-gel solutions. The data from the mentioned experiment were imposed into regression models, namely, multilinear regression analysis (MLR), support vector regression (SVR), and robust linear regression (RLR), to simulate three different scenarios (oil flux, separation efficiency, and oil flux and separation efficiency). The outcomes were validated and evaluated using several statistical (R2, MSE, R, and RMSE) and graphical visualizations. For oil flux, the results show that the most effective simulation was achieved in SVR-M2 and the statistical criteria for the testing phase were R2 = 0.9847, R = 0.9923, RMSE = 0.0333, and MSE = 0.0011. Similarly, SVR-M2 was superior to other modeling techniques for the separation efficiency in the testing phase (R2 = 0.9945, R = 0.9972, RMSE = 0.0282, MSE = 0.0008). Reliability outcomes promise to revolutionize how we model and optimize membrane-based oil–water separation processes, with implications for various industries seeking sustainable and efficient solutions. Mean squared error ; Environmental science ; Support vector machine ; Environmental engineering ; Machine learning ; Computer science ; Statistics ; Mathematics Surface Modification and Superhydrophobicity ; Membrane Separation Technologies
Authors: Zhan Li | Tiantian Du | Wen Yang | Shenni Yi | Na Zhang
Source: Journal of Experimental Nanoscience (article, 2023-08-12)
Field: Chemistry — Inorganic Chemistry

One-pot construction of gemcitabine loaded zeolitic imidazole framework for the treatment of lung cancer and its apoptosis induction The zeolitic imidazole framework (ZIF) is a novel metal-organic framework with distinctive properties, including crystalline form, controllable pore size, wide surface area and biocompatibility. ZIF-L is a good candidate for biological applications due to its outstanding thermal and chemical stabilities. The current study aimed to develop gemcitabine (GEM) encapsulated ZIF-L in a single pot and assess its anticancer efficacy against lung cancer. The GEM@ZIF-L nanoparticles were studied using microscopic and spectroscopic measurements. The outcomes of cell counting kit-8 (CCK-8) demonstrated that two lung cancer cells were significantly cytotoxic to the IC50 values GEM@ZIF-L in A549 and H1299 cells were 9.12 ± 1.28 µg/mL, 5.47 ± 2.90 µg/mL, respectively. A dose-dependent decrease of lung cancer cells (A549 and H1299) was found using GEM@ZIF-L. Additionally, remarkably induced apoptosis was observed in GEM@ZIF-L, validated by fluorescence staining techniques (including acridine orange and ethidium bromide) (AO-EB and nuclear DAPI staining). The mode of cell death was examined by flow cytometry (dual staining Annexin V-FITC/PI) methods. Further, the ELISA analysis confirmed that GEM@ZIF-L induced apoptosis through caspase activation. The multifunctional GEM@ZIF-L nanoparticles may be suitable for biological applications, as the current work demonstrates. Apoptosis ; DAPI ; Materials science ; Acridine orange ; HeLa ; Flow cytometry ; Ethidium bromide ; Gemcitabine ; Staining ; Cancer cell ; Annexin ; Biocompatibility ; Biophysics ; Molecular biology ; Nuclear chemistry ; Nanotechnology ; Chemistry ; Cell ; Cancer ; Biochemistry ; Biology ; Pathology ; Medicine Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Dendrimers and Hyperbranched Polymers
Authors: Manh‐Thuong Nguyen | Vassiliki‐Alexandra Glezakou | Roger Rousseau | Patricia Paviet
Source: Applied Materials Today (article, 2023-10-09)
Field: Materials Science — Materials Chemistry

Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory Molecular dynamics ; Molten salt ; Chemistry ; Intermolecular force ; Structure factor ; Actinide ; Ab initio ; Chemical physics ; Computational chemistry ; Thermodynamics ; Inorganic chemistry ; Molecule ; Crystallography ; Organic chemistry ; Physics Nuclear Materials and Properties ; Machine Learning in Materials Science ; Molten salt chemistry and electrochemical processes
Authors: B Uthira Kumar | D.S. Robinson Smart | M Ramachandran | Vimala Saravanan
Source: Journal on Electronic and Automation Engineering (article, 2023-05-31)
Field: Materials Science — Materials Chemistry

Influence of Chemical Treatment of Natural Fibre using Shape Memory Alloy for Aeronautics This article offers a thorough review of shape memory alloys' (SMAs') uses in the Space research field. The utility of SMAs in a variety of applications, including morphing wings (using both experimental and modelling methods), customising orientation and inlet shapes for various propulsion systems, implementing flexible chevrons to improve thrust while lowering noise, and reducing overall power consumption, is the main topic of this paper. The use of SMAs in applications in space is also covered in the paper, including how they may be used to create low-shock launchers, isolate micro-vibrations, and enable self-deployable solar sails. The essay also emphasises the novel structures and tools made possible by SMAs. One noteworthy method covered in the article is putting SMA wires in the laminate's midplane and embedding them into the fabric a layer of composite laminates. When compared to traditional composite constructions, the incorporation of SMAs into composite has shown better damage resistance and ductility. The reaction of a bright hybrid plastic composite plates to a very low-velocity impact is examined experimentally and numerically in this paper, which highlights the benefits of inserting SMA wires. Among these benefits are improved damage resistance, better ductility, higher composite hardness, and increased energy absorption before failure. Shape memory alloy (SMA) are the subject of extensive industrial applications and ongoing study in the field of materials. Its two distinguishing qualities, the shape memory impact and superelasticity, are mostly to blame for this. A composition's structure that suffered a phase transition as a result of temperatures, pressures, mechanical forces, and other factors is implies to as having a "shape memory effect". The composition, despite the very significant plastic deformation to which its surface is susceptible to, may recover to its original form under the influence of temperature as well as other factors. Shape-memory alloy ; Materials science ; SMA* ; Pseudoelasticity ; Structural engineering ; Ductility (Earth science) ; Composite number ; Computer science ; Actuator ; Composite material ; Mechanical engineering ; Aerospace engineering ; Engineering ; Microstructure Shape Memory Alloy Transformations
Authors: Carlos Romero‐Muñiz | Jia Yan Law | Luis M. Moreno-Ramírez | Álvaro Díaz‐García | V. Franco
Source: Journal of Physics Energy (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides Abstract In most cases, substitution studies that aim to optimize magnetic properties are performed at the magnetic atomic site. However, in the case of MnB, magnetic substitutions at the Mn site significantly decrease the once promising magnetocaloric and magnetic properties. This study employs computationally directed search to optimize the magnetocaloric properties of MnB where partial substitutions of boron atoms (Mn 50 B 50− x Si x and Mn 50 B 50− x Ge x where x = 3.125, 6.25, and 12.5) reveal new compounds with a greater magnetocaloric effect than pure MnB at the same Curie temperature. These new compounds were obtained by arc melting the pure elements and further characterized. The computationally driven screening process is based on density functional theory calculations that do not require large databases of known compounds. This work demonstrates that using simple computational screening procedures to search for new magnetocaloric materials with improved properties can be done quickly, cost-effectively, and while maintaining reliability. Magnetic refrigeration ; Materials science ; Arc melting ; Density functional theory ; Curie temperature ; Boron ; Reliability (semiconductor) ; Work (physics) ; Thermodynamics ; Condensed matter physics ; Magnetic field ; Ferromagnetism ; Metallurgy ; Chemistry ; Computational chemistry ; Microstructure ; Magnetization ; Physics ; Organic chemistry MXene and MAX Phase Materials ; Inorganic Chemistry and Materials ; Rare-earth and actinide compounds
Authors: Richard A. J. O’Hair
Source: Israel Journal of Chemistry (article, 2023-05-25)
Field: Chemistry — Organic Chemistry

Bringing a Mechanistic Lens to the Development of New Transfer Hydroarylation Isodesmic Reactions for the Synthesis of Amides, Thioamides, Amidines, Alkenes and Ketones from Carboxylic Acids via Extrusion and Insertion Elementary Steps Abstract The wide availability, ease of handling and structural and functional diversity make carboxylic acids prized building blocks in organic synthesis. The past two decades has seen an explosion of interest in the development of new modes of reactivity of carboxylic acids and their derivatives. Of these, metal‐mediated decarboxylation reactions are attractive as they produce organometallic intermediates that can subsequently be used in C−X (where X=C, N, S etc) bond coupling reactions. Here the results of mechanistic studies integrating both gas‐ and condensed‐phase work are described for development of new extrusion‐insertion (ExIn) classes of reactions for the synthesis of amides, thioamides, amidines, alkenes and ketones from arylcarboxylic acids and suitable (hetero)cumulenes. Chemistry ; Reactivity (psychology) ; Isodesmic reaction ; Decarboxylation ; Organic chemistry ; Organic synthesis ; Combinatorial chemistry ; Molecule ; Catalysis Advanced Synthetic Organic Chemistry ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis
Authors: Ndukwe Inya | Ihuoma Onyedikachi | Chiedoziem Akuwudike | Oluehi Onyedikachi | Akaneme Arinze | Chibiko Uchenna
Source: Zastita materijala (article, 2023-12-15)
Field: Materials Science — Materials Chemistry

Predictive model for the corrosion inhibition of mild steel in 1.5 M HCl by the leaf-juice of Carica papaya This current study employed the predictive models driven by the artificial neural network (ANN) and multiple regression (MR) to forecast the corrosion inhibition of mild steel in 1.5 M HCl by the leaves of the Carica papaya plant. Corrosion studies were carried out using the weight loss method at room temperature. The corrosion rate of the mild steel coupon, obtained from the study environment was predicted taking into cognizance the influence of the independent variables viz: the time of exposure, the concentration of HCl (1.5 M), and the concentration of the papaya leaf juice. The fresh papaya leaves were obtained within the surrounding of the Federal University of Technology, Owerri, Imo State, Nigeria. A grinding machine powered by an internal combustion engine was used for grinding the fresh leaves, and a white cloth was utilized to squeeze out the juice. Filtration of the produced juice was done twice with a clean white cloth. Different bowls containing mild steel coupons (5.0 x 5.0 x 0.1 cm) and HCl (1.5 M) solutions were treated with Carica papaya leaf extracts at concentrations of 5 ml, 10 ml, 15 ml, and 20 ml. Results indicated that the highest inhibition efficiency of 95.91% was observed after 120 hours when 20 ml of papaya leaf extract was added. Conversely, the highest corrosion rate of 114.19 mpy was recorded after 24 hours of exposure to HCl (1.5 M) with 5 ml of papaya leaf extract. Generally, the addition of papaya leaf extract in different concentrations added to 1.5 M HCl resulted in a decrease in the rate of mild steel corrosion over time. It was noted that the prediction of the experimental corrosion rate by the artificial neural network offered a lesser error in comparison with that obtained by multiple regression according to the error margin obtained after the prediction of the experimental corrosion rate. Carica ; Corrosion ; Chemistry ; Horticulture ; Metallurgy ; Materials science ; Biology Corrosion Behavior and Inhibition ; Papaya Research and Applications
Authors: Dhurgham A. Mohsin | Haider Mahdi Lieth | Murtadha Abbas Jabbar
Source: Basrah journal of engineering science (article, 2023-07-02)
Field: Materials Science — Materials Chemistry

Effect of Hexagonal Boron Nitride Nanoparticles Additions on Corrosion Resistance for Zinc Coatings of Weathering Steel in Rainwater Zinc and its alloy coatings are commonly used to provide cathodic protection for weathering steel. However, the steel substrate corrodes faster than the Zinc coating because of the coating's negative corrosion potential. Many studies have examined Zinc and alloy coatings' resistance to corrosion. Hot-dip galvanizing, Electrodeposition, and Zinc-rich coat (ZRC) spray are just some of the methods that can be used to deposit such coatings. Commercially available 99.95 % pure Zinc oxide was used in the electroplating process in this investigation. Steel samples were plated in Zinc sulphate and Zinc oxide solutions and were controlled by different bath parameters such as voltage, current, pH, temperature, and coating time. The addition of hexagonal Boron Nitride (h-BN) nanoparticles has also shown significant improvements in corrosion resistance. However, Zinc-based coating techniques reinforced with h-BN incorporation show the best corrosion current density (Icorr) of Hot dip 2 % wt. (2.1 μA/cm2), ZRC 2.5 % wt., (4.4 μA/cm2), and electroplating 15.75 g/L (0.081 μA/cm2), which is an order of magnitude lower than coatings without h-BNs. The corrosion rates and current densities of Zn/h-BN coated layers were investigated in a controlled laboratory environment that mimicked natural conditions (Rainwater solution) by extrapolating polarization curves. Corrosion ; Materials science ; Zinc ; Metallurgy ; Coating ; Galvanization ; Alloy ; Electroplating ; Cathodic protection ; Oxide ; Electrochemistry ; Layer (electronics) ; Composite material ; Electrode ; Chemistry Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings ; Metal and Thin Film Mechanics
Authors: Yifan Song | Yu Yin | Qinlong Chen | Alessandro Marchetti | Xueqian Kong
Source: Magnetic Resonance Letters (review, 2023-04-28)
Field: Chemistry — Spectroscopy

23Na relaxometry: An overview of theory and applications <sup>23</sup>Na is a nuclear magnetic resonance (NMR)-active isotope with a nuclear spin quantum number of 3/2. <sup>23</sup>Na relaxation phenomenon is at the core of <sup>23</sup>Na NMR measurement and analysis. Due to the dominance of quadrupolar interaction, the relaxation behavior of <sup>23</sup>Na is physically and mathematically more complex than that of a typical spin-1/2 isotope. In this review, we overview the semi-classical Redfield theory for deriving the formulations of <sup>23</sup>Na relaxation. We show that the relaxation behaviors of <sup>23</sup>Na can be quantitatively described by constructing the spectral density functions based on the second-order perturbation theory. In addition, we summarize the applications of <sup>23</sup>Na relaxometry in different research fields, including biomedicine, sodium ion batteries, and quantum information processing. Because sodium is an essential element in our body, food and industrial materials, the research on sodium by <sup>23</sup>Na NMR emerges as important future directions. The theoretical and practical understandings on <sup>23</sup>Na relaxation are the step stones for mastering advanced <sup>23</sup>Na NMR techniques. Relaxometry ; Relaxation (psychology) ; Nuclear magnetic resonance ; Chemistry ; Isotope ; Physics ; Spin echo ; Nuclear physics ; Magnetic resonance imaging Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; NMR spectroscopy and applications
Authors: John T. Lawler | Michael Lesslie | Corianne E. Randstrom | Yanqun Zhao | Zachary S. Breitbach
Source: LCGC North America (article, 2023-06-01)
Field: Chemistry — Spectroscopy

A Standardized 2D-LC Screening Platform for Peak Purity Determination in Pharmaceutical Analysis The determination of peak purity in chromatographic methods used in pharmaceutical analysis is a vital step in evaluating specificity to ensure the safe production of medicines. Current peak purity assessments accomplished through diode array detectors (DAD) and mass spectrometry (MS) have some challenges that could lead to misinterpreted purity values when the sample under evaluation is susceptible to the limitations of these techniques. Two-dimensional liquid chromatography (2D-LC) has the ability to resolve difficult-to-separate mixtures, and has been widely adapted to biological compounds. This study proposes a 2D-LC screening method as a means of determining peak purity of active pharmaceutical ingredients (API) and their related substances. Results confirm that the 2D-LC screen was successful in separating API/impurity mixtures in all 10 test cases studied. Selection of screening conditions including mobile phase choice and column selection is discussed along with the effectiveness and idiosyncrasies of peak purity analysis by 2D-LC. Chromatography ; Chemistry ; Chromatography detector ; Mass spectrometry ; Impurity ; Sample preparation ; Active ingredient ; High-performance liquid chromatography ; Liquid chromatography–mass spectrometry ; Analytical Chemistry (journal) ; Bioinformatics Analytical Chemistry and Chromatography ; Protein purification and stability ; Chromatography in Natural Products