jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bai‐Ao Feng | Miao Xu | Ting‐an Zhang
Source: Materials (article, 2024-08-22)
Field: Materials Science — Materials Chemistry

Synthesis of MnFe2O4 Spinel on Rusted Q235 Steel Surface and Its Corrosion Resistance Properties Corrosion of steel is an issue that cannot be ignored in contemporary society. Due to large-scale corrosion, it is urgent to develop a surface treatment process that enhances the corrosion resistance of steel, allowing for application in various scenarios as needed. This study aims to investigate a novel surface treatment process to extend the service life of corroded Q235 steel, reduce its sensitivity to corrosion, and enable its use in multiple environments. This study employs the sol-gel method, using manganese nitrate solutions of varying concentrations to treat the surface of Q235 steel after different electrolysis times. The optimal conditions for precursor preparation were found to be a Mn<sup>2+</sup> concentration of 0.1 mol/L and an electrolysis time of 2 h. Electrochemical tests using NaCl solutions of different concentrations revealed a significant reduction in the corrosion current for the composite coating based on Q235 steel treated with this method in NaCl solutions with wt.% = 1, 2, 3, 4, 5. Furthermore, the resistance to corrosion was strongest in the NaCl solution with a concentration of 1 wt.% where the corrosion current decreased from 24.8 µA/cm<sup>2</sup> to 6.79 µA/cm<sup>2</sup>. Additionally, the coating was found to be diffusion-controlled in the early stages of the corrosion process and charge transfer-controlled in the later stages. The MnFe<sub>2</sub>O<sub>4</sub> spinel coating demonstrated the greatest enhancement in corrosion resistance in the wt.% = 1 NaCl solution. Corrosion ; Spinel ; Metallurgy ; Materials science Corrosion Behavior and Inhibition ; Advanced materials and composites ; Metallurgical Processes and Thermodynamics
Authors: Glyn Rossiter | Kerr Fitzgerald | Aiden Peakman
Source: Nuclear Engineering and Design (article, 2024-10-22)
Field: Materials Science — Materials Chemistry

Development of the ENIGMA fuel performance code for LWR applications with chromium-coated cladding • A Cr-coated Zr-alloy cladding capability has been incorporated into the ENIGMA code. • Thermo-mechanical behaviour of near-term accident tolerant fuel concept simulated. • Focus on behaviour during a design-basis loss-of-coolant accident in an LWR. • New models for cladding oxidation, hydriding & creep in LWR irradiation conditions. • Coating thinning via high-temperature diffusion of Cr into base alloy also modelled. Zirconium-alloy cladding with a chromium coating is the most advanced of the near-term concepts amongst Accident Tolerant Fuel (ATF) materials for Light Water Reactor (LWR) applications. The ENIGMA fuel performance code has been updated to model the thermo-mechanical behaviour of such cladding in both normal and off-normal operating conditions. The focus was on accurately simulating the behaviour in Loss Of Coolant Accident (LOCA) conditions to evaluate the increase in coping time during design-basis accidents. New low-temperature and high-temperature models were incorporated for cladding oxidation and hydriding and cladding creep which take into account the impact of the chromium coating on the overall cladding behaviour. Furthermore, the consumption of the chromium coating due to high-temperature diffusion of chromium into the cladding base alloy’s β-Zr phase is simulated. The new models have been validated using measurements on chromium-coated cladding from irradiated rods, high-temperature annealing experiments and semi-integral LOCA tests. The validation showed good agreement between ENIGMA’s predictions and the experimental data; thereby demonstrating the applicability of the new models for simulating the performance of LWR fuel rods with chromium-coated cladding in both normal operation and accident conditions. Cladding (metalworking) ; Nuclear engineering ; Materials science ; Chromium ; Engineering ; Metallurgy Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Efimia Dermesonlouoglou | Lefteris Pittas | Petros Taoukis | Maria C. Giannakourou
Source: Foods (article, 2024-08-26)
Field: Chemistry — Analytical Chemistry

Osmodehydrofreezing of Tomatoes: Optimization of Osmotic Dehydration and Shelf Life Modeling The objective was to review, using an integrated approach, all parameters related to osmotic dehydration, freezing, and frozen storage when assessing the advantages of the osmodehydrofreezing-ODF process. Peeled cherry tomatoes were treated at (T) 25, 35, and 45 °C (t) up to 180 min in glycerol-based OD-solution (50, 60, 70% <i>w</i>/<i>w</i>). OD was studied and optimized by applying the Response Surface Methodology, combined with selected desirability criteria to define the optimum process parameters. Water loss-WL, solid gain-SG, water activity reduction-a<sub>w</sub>, texture and color changes were monitored during the process. Untreated and OD-treated at optimal OD conditions (C = 61.5%, T = 36 °C; t = 72 min) samples were frozen and stored at isothermal (T, -5, -8, -14, -23 °C) and non-isothermal temperature conditions (T<sub>eff</sub>, -7.3 °C). OD samples presented acceptable color, increased firmness, low drip loss and high vitamin C/lycopene retention during frozen storage. OD increased the shelf life of frozen cherry tomato (up to 3.5 times based on sensory quality loss). The kinetic models obtained for vitamin and lycopene degradation and sensory quality loss were validated at non-isothermal conditions. Osmotic dehydration ; Shelf life ; Dehydration ; Environmental science ; Chemistry ; Horticulture ; Biology ; Food science ; Biochemistry Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Food Science and Nutritional Studies
Authors: Yue Li | Lei Wang | Junjie Li | Jincheng Wang | Zhijun Wang
Source: arXiv (Cornell University) (preprint, 2024-05-19)
Field: Materials Science — Materials Chemistry

A thermodynamic and analytical description on the quantitative phase-field model with enhanced interface diffusivity Based on the idea of maintaining physical diffuse interface kinetics, enhancing interfacial diffusivity has recently provided a new direction for quantitative phase-field simulation at microstructural length and time scale. Establishing a general relationship between interface diffusivity and width is vital to facilitate the practical application. However, it is still limited by time-consuming numerical corrections, and its relationship with non-dilute thermodynamic properties still needs to be revealed. In this study, we present a new thermodynamic and analytical method for determining interfacial diffusivity enhancement. Unlike previous numerical corrections of partition coefficients and interface temperature, this new method aims to keep several thermodynamic quantities unchanged after enlarging the interface width. These essential quantities are theoretically proven to be diffusion potential jump across the diffuse interface and free energy dissipation by trans-interface diffusion. Since no dilute approximation has been employed in model derivation, the present method is available for binary alloys with arbitrary thermodynamic properties and can be easily extended to describe multicomponent systems. Therefore, the present method is expected to advance the recent quantitative phase-field framework and facilitate its practical applications. Thermal diffusivity ; Interface (matter) ; Field (mathematics) ; Phase (matter) ; Phase field models ; Thermodynamics ; Statistical physics ; Materials science ; Mechanics ; Physics ; Mathematics ; Surface tension Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; nanoparticles nucleation surface interactions
Authors: Takamasa Hirai | Toshiaki Morita | Subrata Biswas | Jun Uzuhashi | Takashi Yagi | Yuichiro Yamashita | Varun Kushwaha Kumar | Fuya Makino | Rajkumar Modak | Yuya Sakuraba | Tadakatsu Ohkubo | Rulei Guo | Bin Xu | Junichiro Shiomi | Daichi Chiba | Ken‐ichi Uchida
Source: arXiv (Cornell University) (preprint, 2024-03-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Non-equilibrium Magnon Engineering Enabling Significant Thermal Transport Modulation Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric conversion coefficients have material-specific values, it is known that thermal conductivity can be modulated artificially via phonon engineering techniques. Here, we demonstrate another way of artificially modulating the heat conduction in solids: magnonic thermal transport engineering. The time-domain thermoreflectance measurements using ferromagnetic metal/insulator junction systems reveal that the thermal conductivity of the ferromagnetic metals and interfacial thermal conductance vary significantly depending on the spatial distribution of nonequilibrium spin currents. Systematic measurements of the thermal transport properties with changing the boundary conditions for spin currents show that the observed thermal transport modulation stems from magnon origin. This observation unveils that magnons significantly contribute to the heat conduction even in ferromagnetic metals at room temperature, upsetting the conventional wisdom that the thermal conductivity mediated by magnons is very small in metals except at low temperatures. The magnonic thermal transport engineering offers a new principle and method for active thermal management. Non-equilibrium thermodynamics ; Thermal ; Physics ; Engineering physics ; Materials science ; Thermodynamics Magnetic and transport properties of perovskites and related materials ; Magnetic Properties of Alloys ; Superconducting Materials and Applications
Authors: Jakub Lüley | Branislav Vrban | Štefan Čerba | Vladimı́r Nečas
Source: AIP conference proceedings (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Chromium doped fuel calculation by FEMAXI-6 The current research aimed to the nuclear fuel reflects the transformation of the power generation industry and consequences of the Fukushima accident. Accident tolerant fuel should handle load follow operation longer time irradiation time and in parallel withstand Design Basis Conditions. To reasonable predict and validate designed fuel performance it is necessary to benchmark the computational tools against high quality experimental data. Therefore, this paper demonstrates computational capabilities of the FEMAXI-6 code to predict thermomechanical parameters of ATF type fuel. Two rods with Cromium dopped fuel with large grain size were of interest within Halden High Initial Rating experiment, where the fuel was exhibited to high power rate at the level of 400 W/cm directly from the beginning of experiment. The calculations of FEMAXI-6 code were carried out with its standard capabilities and available models and sensitivity analyses was performed to identify the most representing definitions. Prediction of the fuel center temperature was in good agreement with measurements, where the main discrepancies were obtained in the first period of the irradiation. FGR as well as rod pressure were underpredicted in both rods and the code limitations were identified. Rod ; Nuclear engineering ; Benchmark (surveying) ; Power (physics) ; Chromium ; Nuclear fuel ; Computer science ; Code (set theory) ; Materials science ; Environmental science ; Engineering ; Thermodynamics ; Metallurgy ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Jeonghun Sohn | Jongjun M. Lee | Hyun‐Woo Lee
Source: arXiv (Cornell University) (preprint, 2024-04-17)
Field: Chemistry — Spectroscopy

Dyakonov-Perel-like Orbital and Spin Relaxations in Centrosymmetric Systems The Dyakonov-Perel (DP) mechanism of spin relaxation has long been considered irrelevant in centrosymmetric systems since it was developed originally for non-centrosymmetric ones. We investigate whether this conventional understanding extends to the realm of orbital relaxation, which has recently attracted significant attention. Surprisingly, we find that orbital relaxation in centrosymmetric systems exhibits the DP-like behavior in the weak scattering regime. Moreover, the DP-like orbital relaxation can make the spin relaxation in centrosymmetric systems DP-like through the spin-orbit coupling. We also find that the DP-like orbital and spin relaxations are anisotropic even in materials with high crystal symmetry (such as face-centered cubic structure) and may depend on the orbital and spin nature of electron wavefunctions. Physics ; Spin (aerodynamics) ; Condensed matter physics ; Thermodynamics Advanced NMR Techniques and Applications ; Crystal Structures and Properties ; Astro and Planetary Science
Authors: Luigi Barletti | Lucio Demeio | Sara Nicoletti
Source: ZAMM ‐ Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik (article, 2024-12-15)
Field: Materials Science — Materials Chemistry

Quantum Navier–Stokes equations for electrons in graphene Abstract The Chapman–Enskog method, in combination with the quantum maximum entropy principle (QMEP), is applied to the Wigner equation in order to obtain quantum Navier–Stokes equations for electrons in graphene in the isothermal case. The derivation is based on the quantum version of the maximum entropy principle and follows the lines of Ringhofer–Degond–Méhats' theory ( J. Stat. Phys . 112 , 2003 and Z. Angew. Math. Mech . 90 , 2010). The model obtained in this way is then semiclassically expanded up to . Graphene ; Electron ; Physics ; Quantum ; Quantum mechanics Graphene research and applications ; Quantum Electrodynamics and Casimir Effect ; Advanced Thermodynamics and Statistical Mechanics
Authors: Zhiwei Zheng | Yujia Li | Meiting Han | Xin Liu | Chenglv Hong | Linya Hu | Jianzhang Wu | Jingsong Wang
Source: Bioorganic & Medicinal Chemistry Letters (article, 2024-12-27)
Field: Chemistry — Organic Chemistry

Design and synthesis of novel antioxidants derived from chalcones and their protective effects on cardiomyocytes by activating Nrf2/HO-1 pathway Chemistry ; Chemical synthesis ; Stereochemistry ; Pharmacology ; Biochemistry ; In vitro Free Radicals and Antioxidants ; Piperaceae Chemical and Biological Studies ; Genomics, phytochemicals, and oxidative stress
Authors: Xinyue Du | Congjing Ren | Xiaodong Hong | Jingdai Wang | Yongrong Yang | Zuwei Liao
Source: Polymers (article, 2024-11-22)
Field: Chemistry — Organic Chemistry

Theoretical Study on the High Polymer Molecular Weight of Heteroatom-Substituted Constrained Geometry Catalyst This theoretical study investigates the high molecular weight (Mw) production in copolymerization of ethylene and 1-octene using heteroatom-substituted constrained geometry catalysts (CGCs). The research explores the correlation between chain termination reactions and polymer molecular weight, revealing that the Gibbs free energy barrier of the chain termination reactions is positively linked to the molecular weight. Quantitative structure-property relationship models were constructed, indicating that molecular descriptors such as atom charge, orbital energy, and buried volume significantly influence the polymer molecular weight. Heteroatom ; Catalysis ; Polymer ; Materials science ; Polymer science ; Geometry ; Polymer chemistry ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Mathematics ; Engineering Organometallic Complex Synthesis and Catalysis ; Catalytic Processes in Materials Science ; Carbon dioxide utilization in catalysis
Authors: S. Arun Prabhu | Rathakrishnan Samiyappan | Balakrishnan Anitha | G.K. Ayyadurai | Jayaprakash Rajendran
Source: Biomedical & Pharmacology Journal (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

Theoretical and Pharmacological Investigations of Phenylthiazol-2, 4 Dihydroxybenzaldehyde Condensed Schiff Base The ability of thiazole derivatives to alter the activity of numerous metabolic enzymes suggests that they have promising therapeutic applications. Their antimicrobial, antifungal, anti-inflammatory, antioxidant, and antiproliferative properties were also established. The Schiff base, which was formed by combining 2, 4-dihydrxy benzaldehyde with phenyl thiazole amine, was studied using UV, FTIR, 1H, and 13C-NMR. The significant absorption (283 nm) and vibrational peaks at 1625 cm-1 were observed for the imine group. The compound was confirmed by the presence of a free proton and carbon peak following the aromatic peaks. The derivative underwent theoretical and biological evaluations, such as antibacterial, inhibition of alpha amylase, and DPPH scavenging assays. Using an online server, QSAR parameters were predicted for the synthesised molecule and compared with drug likeness using Lipinski five rules. The experimental results are compared with theoretical DFT and docking outcomes. The DFT results revealed the compound's reactivity and decreased hardness feature. Docking interaction score ranges from -5.2 to -11.2 kcal/mol. The antimicrobial activity against the pathogens Acinetobacter baumannii, Methicillin-resistant Staphylococcus aureus, and Staphylococcus aureus was observed between 12 and 15 mm inhibition zone with the minimum inhibition concentration maximum of 150±0.28 µg/mL. Likely, antidiabetic and antioxidant outcomes showed the effective concentration from 428.73±0.32 to 590.36± 0.34 µg/mL. There was excellent agreement with theoretical QSAR and docking values in the prepared Schiff base. Schiff base ; Chemistry ; Mathematics ; Polymer chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Metal complexes synthesis and properties
Authors: Wisnu Pambudi | Winarto Haryadi | Sabirin Matsjeh | Chairil Anwar
Source: Molekul (article, 2024-03-14)
Field: Chemistry — Organic Chemistry

Molecular Docking Analysis of Hydroxy Chalcones and Flavones from Anisaldehyde and Veratraldehyde as EGFR Inhibitors: Predicting Anticancer Potential This study aimed to investigate the potential of hydroxy chalcone and flavone derivatives as inhibitors of the epidermal growth factor receptor (EGFR) with anticancer properties. Molecular docking simulations were conducted using Autodock Tools 1.5.6 and Discovery Studio visualizer. The EGFR protein structure with the PDB code 1M17 was utilized as the receptor, explicitly targeting the binding pocket. Redocking of the reference ligand erlotinib yielded a binding energy of -7.51 kcal mol-1 with an RMSD of 0.54 Å, confirming the accuracy of the docking protocol. The hydroxy chalcone and flavone derivatives exhibited binding energies ranging from -6.50 to -7.67 kcal mol-1 when interacting with the EGFR protein. Among the studied compounds, compound 2',5'-dihydroxy-3,4-dimethoxychalcone (1g) displayed the lowest binding energy. Interactions involving amino acids such as Met769, Ala719, Thr766, Lys721, and Glu738 were identified as crucial hydrogen bonding interactions between the ligands and the EGFR protein. These findings suggest that 2',5'-dihydroxy-3,4-dimethoxychalcone holds strong potential as a tyrosine kinase inhibitor, positioning it as a promising candidate for further development as an anticancer agent. The outcomes of the computational analysis conducted through the pkCSM online platform indicated that the chemical 2',5'-dihydroxy-3,4-dimethoxychalcone had favorable pharmacokinetic characteristics and showed low toxicity levels.&#x0D; &#x0D; Keywords: molecular docking, hydroxy chalcone, flavone, egfr, ADMET Flavones ; Chemistry ; Docking (animal) ; Combinatorial chemistry ; Pharmacology ; Computational biology ; Biology ; Medicine ; Chromatography Synthesis and biological activity ; Computational Drug Discovery Methods
Authors: Ümmühan Solmaz
Source: Osmaniye Korkut Ata Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2024-09-16)
Field: Chemistry — Physical and Theoretical Chemistry

N2,N6-bis((2-Etoksifenil)karbamotiyoil)piridin-2,6-dikarboksamid: Moleküler Kristal Yapı, Supramoleküler Mimari, Hirshfeld Yüzey Analizi ve Etkileşim Enerjileri N2,N6-bis((2-Etoksifenil)karbamotiyoil)piridin-2,6-dikarboksamid bileşiği, iki basamakta ve yüksek verimle sentezlenmiş, bileşiğin yapısı elementel analiz, UV-Vis, 1H NMR ve tek kristal X-ışını kırınımı gibi çeşitli teknikler kullanılarak kapsamlı bir şekilde karakterize edilmiştir. Bileşiğin kristal kafesinin, molekül içi ve moleküller arası hidrojen bağlarının yanı sıra C-H⋅⋅⋅π (C16-H16C⋅⋅⋅Cg(2)) ve π⋅⋅⋅π (Cg(2)⋅⋅⋅Cg(2), Cg(1)⋅⋅⋅Cg(3)) etkileşimleri ile de stabilize olduğu belirlenmiş ve bileşiğin genel supramoleküler kristal yapısının belirlenmesinde bu etkileşimlerin çok önemli bir rol oynadığı tespit edilmiştir. Hirshfeld yüzey analizi ve iki boyutlu parmak izi analizi, diğer moleküller arası etkileşimlere oranla, H···H (%43,4), S⋯H (%10,3) ve C⋯H (%8,1) etkileşimlerinin daha belirgin olduğu ve bileşiğin kristal yapısının stabilize edilmesinde bu etkileşimlerin önemli rol oynadığını ortaya çıkartmıştır. Ayrıca enerji çerçevesi hesaplamaları ile kristal kafesteki temel etkileşimlerin üç boyutlu topolojisi ve etkileşim enerjileri belirlenmiştir. Yapılan gözlemlerle, bileşiğin dağılım enerjisinin (-462,385 kJ/mol) diğer etkileşim enerjilerine göre daha büyük bir etkiye sahip olduğu sonucuna varılmıştır. Chemistry Crystallography and molecular interactions ; Crystal structures of chemical compounds ; Chemical Thermodynamics and Molecular Structure
Authors: Anna Laguta | Petra J. van Koningsbruggen
Source: Applied Catalysis A General (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

Zinc ferro- and ferri-cyanides catalyst structures from point of colloid chemistry view Chemistry ; Catalysis ; Zinc ; Colloid ; Inorganic chemistry ; Transition metal ; Organometallic chemistry ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Peethambaran Arun | P. Jalantha | C. Soundararajan | M. R. Srinivasan
Source: The Indian Veterinary Journal (article, 2024-04-26)
Field: Chemistry — Spectroscopy

Toxicity Assessment Of Glycofurol In Zebrafish And In Silico Admet Profiling This study assessed glycofurol's embryo and adult toxicity in zebrafish, a solvent widely used in pharmaceuticals. Despite its common use, limited toxicity data exists in rodents, prompting the examination of acute toxicity in adult zebrafish and developmental toxicity in embryos. Following OECD guidelines 236 and 203, Fish Embryo Acute Toxicity (FET) and Fish Acute Toxicity Testing were conducted. Results showed concentration-dependent embryo mortality with LC50 based on the Probit method of analysis is 0.36%. The adverse effects in embryos like coagulation, lack of somite formation and various such changes were observed at 0.4% and above. Adult zebrafish exhibited no mortality or abnormal signs at the 0.2 ml/L concentration of glycofurol. Based on the results obtained, glycofurol is safe at concentration of 0.2% in zebrafish FET and 0.2 ml/L in adult zebrafish acute toxicity test. In silico prediction of pharmacokinetics and toxicity profiles showed that the glycofurol has favourable PK (pharmacokinetics) properties and no serious toxicities were predicted. In silico ; Zebrafish ; Profiling (computer programming) ; Computational biology ; Toxicity ; Biology ; Pharmacology ; Medicine ; Genetics ; Computer science ; Internal medicine ; Gene Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Metabolomics and Mass Spectrometry Studies