jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shahnaz Bassim | Alyaa K. Mageed | Adnan A. AbdulRazak
Source: Research Square (preprint, 2022-11-02)
Field: Chemistry — Organic Chemistry

Green Synthesis of Fe3O4 Nanoparticles and its Applications in Wastewater Treatment. <title>Abstract</title> In this paper, extract of <italic>Citrus aurantium</italic> (CA) was used as a green approach for the preparation of Fe<sub>3</sub>O<sub>4</sub> nanoparticles. The green Fe<sub>3</sub>O<sub>4</sub> (Fe<sub>3</sub>O<sub>4</sub>/CA) was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy analysis (EDX), Fourier-transform infrared (FTIR) spectroscopy, Brunauer–Emmett–Teller (BET) surface area measurement, vibrating sample magnetometry (VSM), and zeta potential (ZP) measurements. The synthesized Fe<sub>3</sub>O<sub>4</sub>/CA was used to remove methylene blue (MB) dye from an aqueous solution. A four-factor central composite design (CCD) combined with response surface modeling (RSM) was used to maximize the MB dye removal. The four independent variables, which were initial dye concentration (10-50 mg/L), solution pH (3-9), adsorbent dose (ranging from 200-1000 mg/L), and contact time (30-90 min), served as inputs to the model of the % dye removal. The findings yielded by an analysis of variance (ANOVA) confirmed the high significance of the regression model. The predicted values of the MB dye removal were in good agreement with the corresponding experimental values. Optimized conditions for the maximum MB dye removal (93.14%) by Fe<sub>3</sub>O<sub>4</sub>/CA were the initial dye concentration (10.02 mg/L), pH (8.98), adsorbent mass (997.99 mg/L), and contact time (43.71 min). The validity of the quadratic model was examined, and good agreement was found between the experimental and predicted values. Our findings demonstrated that green Fe<sub>3</sub>O<sub>4</sub> NPs can be used as an adsorbent for MB dye removal. Response surface methodology ; Fourier transform infrared spectroscopy ; Zeta potential ; Analytical Chemistry (journal) ; Adsorption ; Nuclear chemistry ; Aqueous solution ; Central composite design ; Scanning electron microscope ; Malachite green ; Methylene blue ; Materials science ; Brilliant green ; Nanoparticle ; Chemistry ; Chromatography ; Chemical engineering ; Nanotechnology ; Photocatalysis ; Composite material Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Nanoparticles: synthesis and applications
Authors: Tianning Zhang | Chun Yun Kee | Yee Sin Ang | Er‐Ping Li | L. K. Ang
Source: IEEE Access (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Symmetry Enhanced Network Architecture Search for Complex Metasurface Design Using machine learning (ML) techniques like deep learning (DL) for accelerated design (forward and inverse) of metasurfaces has attracted great interest. However, most studies are focused on using relatively regular and less complex patterns for specific photonics applications. In this paper, we report significant improvements of our prior developed DL model tested on complex and random metasurfaces by combining the the Network Architecture Search (NAS) method and the spatial symmetry information of the complex metasurfaces. It is found that a shallow and wide neural network will provide better performance for the complex and physics based metasurfaces problem, which is in contrast to the deep trend in existing DL models. Our method can now accurately identify the EM response locations from arbitrary random and complex metasurfaces while the conventional models fail to accomplish. It can also accurately predict the EM response curve by injecting correct symmetry information into the architecture design step. Thus this paper offers a platform to distill the influence of different fundamental operations for complex metasurface design problems. In future, it may play an essential role in determining the most suitable neural network for the complex metasurface problems. Finally, we are sharing this home-generated physics-based dataset [SUTD polarized reflection of complex metasurfaces (SUTD-PRCM)] for future testings from the research community that we believe the best DL model is yet to be found. Computer science ; Architecture ; Reflection symmetry ; Artificial neural network ; Photonics ; Symmetry (geometry) ; Deep learning ; Complex network ; Key (lock) ; Reflection (computer programming) ; Inverse ; Artificial intelligence ; Theoretical computer science ; Topology (electrical circuits) ; Computer engineering ; Physics ; Mathematics ; Optics ; Geometry ; Engineering ; Electrical engineering Metamaterials and Metasurfaces Applications ; Animal Vocal Communication and Behavior ; Advanced Antenna and Metasurface Technologies
Authors: Christophe Legein | Monique Body | Jérôme Lhoste | Wei Li | Thibault Charpentier | Damien Dambournet
Source: Journal of Solid State Chemistry (article, 2022-12-16)
Field: Chemistry — Inorganic Chemistry

Synthesis, crystal structure and 19F NMR parameters modelling of CaTiF6(H2O)2 yielding to a revision of the bond-valence parameters for the Ti4+/F− ion pair Chemistry ; Octahedron ; Crystallography ; Valence (chemistry) ; Isostructural ; Crystal structure ; Isotropy ; Molecular geometry ; Bond length ; Ion ; Molecule Inorganic Fluorides and Related Compounds ; Advanced NMR Techniques and Applications ; Crystal Structures and Properties
Authors: Peng Liu | Yilian Kong | Xiaoliang Liang | Yuxi Liao | Tan Li | Daoyong Tan | Runliang Zhu | Mingli Fu | Steven L. Suib | Daiqi Ye
Source: Journal of Hazardous Materials (article, 2022-06-06)
Field: Chemistry — Inorganic Chemistry

Effect of iron substitution in cryptomelane on the heterogeneous reaction with isoprene Isoprene ; Cryptomelane ; Chemistry ; Manganese ; Adsorption ; Inorganic chemistry ; Dissolution ; Oxide ; Organic chemistry ; Manganese oxide ; Polymer Radioactive element chemistry and processing ; Atmospheric chemistry and aerosols ; Catalytic Processes in Materials Science
Authors: Amit Kumar | Sandeep Yadav | Dilbag Singh Mondloe | Vinayak Barewar | Yogender Kumar | Vinay Pandit | J Taborek | R Mukherjee | A Karabelas | F Brahim | Augustin Bohnet | M | M Khan | M Budair | S Zubair | W Langelier | D Caldwell | W Lawrence | C Spaulding | Z Xu | Z Han | J Wang | Y Li | Y Lv | K Lu | Y Ren | D Kern | L Bornstein | H Mller-Steinhagen | Q Zhao | A Watkinson | D Wilson | M Bohnet | K Song | J Lim | S Yun | D Kim | Y Kim | Al-Ahmad M Aleem | F | Q Ma | R Tipping | C Boulet | S Isogai | M Nakamura | H Inokuchi | H Kimura | Y Koga | B Reitzer | T Pkknen | M Riihimki | C Simonson | E Muurinen | R Keiski | N Epstein | U Ojaniemi | T Pttikangas | M Manninen | A Nikoo | M Malayeri | Al-Janabi A | S Sundar | M Rajagopal | H Zhao | G Kuntumalla | Y Meng | H Chang | L Dong | B Crittenden | M Yang | Y Zhao | F Schlter | Augustin Scholl | S
Source: International Journal of Advanced Technology and Engineering Exploration (article, 2022-01-31)
Field: Materials Science — Biomaterials

CFD analysis of Gypsum crystallization fouling in 2D plate heat exchangers The most common equipment used in processes industries are heat exchangers. These devices are used for exchanging heat between two process fluid streams. The heat exchanger is an essential modern tool in the process industry. The objectives of heat exchangers in the process industries are to meet boiling, condensation, bulk heating, and cooling or evaporation requirements. Gypsum ; Fouling ; Crystallization ; Heat exchanger ; Materials science ; Computational fluid dynamics ; Chemical engineering ; Composite material ; Chemistry ; Mechanical engineering ; Mechanics ; Engineering ; Physics ; Membrane Calcium Carbonate Crystallization and Inhibition
Authors: M. Mustafa Azeem | Di Yan | Irfan Jamil | Muhammad Bilal Khan
Source: International Journal of Engineering Works (article, 2022-12-28)
Field: Materials Science — Materials Chemistry

Multiscale Modeling of Radiation Damage in Oxide Dispersed Strengthened Steel Alloys: A Perspective Currently, state-of-the-art reactors concept is based upon higher efficiency and better utilization of nuclear power. This energy is considered an alternate source replacing conventional methods. The materials used in nuclear power plants (NPP) suffer long term degradation due to radiation exposure and corrosive environments. This concerns the safety and reliability of NPP. The choice of material to sustain extreme conditions is crucial for developing safe and reliable systems. There are several candidate materials for advancedgeneration reactors, out of which nano-dispersed oxides based have shown higher radiation stability at extreme irradiation conditions. This is due uniformly distributed nano oxides in the matrix having interfaces which make them a gutter for defects. The radiation damage is multiscale which requires integrated simulation and experimental techniques to understand and explain temporal/length scales for simulating the macroscopic nature of materials. For better visualization, it is necessary to have integrated multi-scale modeling and experimental approaches for explaining the associated mechanisms at atomic scales associated with dispersed oxides. This short review will summarize the current development state and modeling radiation damage studies to understand irradiation response of oxide-dispersed strengthened steels (ODS). Materials science ; Oxide ; Reliability (semiconductor) ; Nuclear engineering ; Radiation ; Nuclear power plant ; Radiation damage ; Multiscale modeling ; Nuclear power ; Irradiation ; Computer science ; Visualization ; Process engineering ; Mechanical engineering ; Power (physics) ; Physics ; Metallurgy ; Chemistry ; Engineering ; Nuclear physics Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear materials and radiation effects
Authors: Daniel Barter | Evan Walter Clark Spotte‐Smith | Nikita S. Redkar | Aniruddh Khanwale | Shyam Dwaraknath | Kristin A. Persson | Samuel M. Blau
Source: ChemRxiv (preprint, 2022-06-29)
Field: Materials Science — Materials Chemistry

Predictive stochastic analysis of massive filter-based electrochemical reaction networks Chemical reaction networks (CRNs) are powerful tools for obtaining insight into complex reactive processes. However, they are difficult to employ when reaction mechanisms and products are not thoroughly understood. Here we report new methods of CRN generation and analysis that seek to overcome these limitations. We construct CRNs by enumerating and then filtering all stoichiometrically valid reactions, avoiding the need to know reaction templates a priori. By applying efficient stochastic algorithms, we can interrogate CRNs to predict network products and reveal reaction pathways to species of interest. We apply this methodology to study solid-electrolyte interphase (SEI) formation in Li-ion batteries, automatically recovering products from the literature and predicting previously unknown species. We validate these results by combining CRN-predicted pathways with first-principles mechanistic analysis, discovering novel mechanisms which could realistically occur during SEI formation. This methodology enables the de novo exploration of vast chemical spaces, with the potential for diverse applications throughout electrochemistry. Computer science ; A priori and a posteriori ; Construct (python library) ; Biochemical engineering ; Filter (signal processing) ; Engineering Machine Learning in Materials Science ; Advanced Battery Technologies Research ; Electrochemical Analysis and Applications
Authors: Kenneth Mensah | Ayda Mostafa Abdelmageed | Hassan Shokry
Source: Journal of Engineering and Applied Science (article, 2022-02-03)
Field: Materials Science — Biomaterials

Effect of eggshell/N,N-dimethylformamide (DMF) mixing ratios on the sonochemical production of CaCO3 nanoparticles Abstract Bio-CaCO 3 nanoparticles have several applications and have attracted significant attention in current research. N,N-dimethylformamide (DMF) has been proven to be an effective non-volatile solvent for synthesizing bio-CaCO 3 nanomaterials from eggshell. However, the optimum ratio of eggshell and DMF need to be specified to achieve maximum nano-CaCO 3 production for large-scale purposes. Thus, this work investigated the effect of eggshell/DMF mixing ratios on the production of CaCO 3 nanoparticles from the chicken eggshell. The nano-CaCO 3 were synthesized via dry milling and then sonication at a frequency of 40 kHz for 6 h in the presence of DMF. The eggshell mass was varied from 0.5 to 20 g per 100 mL of DMF. The synthesized CaCO 3 materials were characterized using SEM, TEM, EDX, XRD, and BET surface analysis. The eggshell/DMF ratio was optimized to maximize the production of CaCO 3 nanoparticles, and its effect on the size, crystallinity, surface area, and porosity of the CaCO 3 particles were discussed. Increasing eggshell/DMF ratio decreased the sonication efficiency with increasing crystallite and particle size. The specific surface area of the synthesized CaCO 3 particles decreased with increasing eggshell/DMF ratio. 1 g/100 mL was the optimum or highest ratio to obtain 100% nano-CaCO 3 . At 1 g/100mL ratio, the bio-CaCO 3 contained a crystallite size of 23.08 nm, particle size between 5 and 30 nm and surface area of 47.44 m 2 g −1 . Eggshell ; Crystallinity ; Sonication ; Crystallite ; Nanoparticle ; Particle size ; Specific surface area ; Chemical engineering ; Materials science ; Solvent ; Surface-area-to-volume ratio ; Nanomaterials ; Chemistry ; Nanotechnology ; Chromatography ; Organic chemistry ; Composite material ; Catalysis ; Metallurgy Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Microplastics and Plastic Pollution
Authors: Tingting Zhang | Liyun Wu | Pei Jun-chang | Xuefeng Li | Haowen Li | Frank Inscore
Source: Sensors (article, 2022-02-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Part-Per-Billion Level Chemical Sensing with a Gold-Based SERS-Active Substrate We used surface-enhanced Raman spectroscopy (SERS) for the rapid and sensitive detection and quantification of caffeine in solution. Such a technique incorporated into a portable device is finding wide applications in trace chemical analysis in various fields, including law enforcement, medicine, environmental monitoring, and food quality control. To realize such applications, we are currently developing portable and handheld trace chemical analyzers based on SERS, which are integrated with a sensor embedded with activated gold nanoparticles in a porous glass matrix. In this study, we used this gold SERS-active substrate to measure aqueous solutions of the drug caffeine as a test chemical to benchmark sensor performance by defining sensitivity (lowest measured concentration (LMC) and estimated limit of detection (LOD)), determining concentration dependence and quantification capabilities by constructing calibration curves; by evaluating the effects of pH values of 3, 7, and 11; and by examining the reproducibility of the SERS measurements. The results demonstrate that the SERS sensor is sensitive, with caffeine detected at an LMC of 50 parts per billion (ppb) with an LOD of 0.63 ppb. The results further show that the sensor is very stable and can be used to make reproducible measurements, even under extremely acidic to basic pH conditions. Vibrational assignments of all observed SERS peaks are made and reported for the first time for caffeine on a gold substrate. Detection limit ; Substrate (aquarium) ; Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Parts-per notation ; Colloidal gold ; Materials science ; Calibration curve ; Calibration ; Analytical Chemistry (journal) ; Drug detection ; Nanotechnology ; Chemistry ; Nanoparticle ; Chromatography ; Raman scattering ; Optics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Electrochemical Analysis and Applications
Authors: Fadam M. Abdoon | Mustafa J. Bichan | Abdelrahman Mohamed Ibrahim | Alnoman Mundher Tayyeh | Medikondu Kishore | Azam Abdelhakeem Khalid
Source: Advances in Materials Science and Engineering (article, 2022-01-25)
Field: Chemistry — Electrochemistry

Ternary Complexation Process for New Spectrophotometric Assay of Levodopa using Ni(II) and 2,3-Diaminopyridine A novel, accurate, precise, inexpensive, and sensitive spectrophotometric approach is established to assay levodopa (LD) in both bulk drug and its pharmaceutical formulations. The method depends on the reaction of the ternary complex of a mixed-ligand type among LD, nickel(II) (Ni(II)), and 2,3-diaminopyridine (DAP) to form a stable complex of Ni-LD-DAP which is not extractable. The complex showed maximum absorption at 478 nm, with the apparent molar absorptivity of 4.93 × 103 L·mol−1·cm−1 and Sandell’s sensitivity of 0.04 μg·cm−2. Beer’s law is obeyed within the concentration range of 2–58 μg·mL-1, and the regression line equation is as follows: Y = 0.0251X + 0.0045 (R2 = 0.9990; n = 5). The detection limit and quantitation limit are found to be 0.1388 μg·mL−1 and 0.4207 μg·mL−1, respectively. The present study achieved reasonable accuracy (average recovery of 100.17%) and good precision (RSD did not exceed 1.71%). The developed method has been validated according to the current ICH guidelines (2013). The results of pure LD and pharmaceutical preparations using the recommended spectrophotometry are promising. Molar absorptivity ; Detection limit ; Ternary operation ; Spectrophotometry ; Materials science ; Ternary complex ; Chromatography ; Absorption (acoustics) ; Analytical Chemistry (journal) ; Standard addition ; Nuclear chemistry ; Chemistry ; Physics ; Optics ; Organic chemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Methods in Pharmaceuticals
Authors: Yuang-Tung Cheng | Tsung-Lin Lu | Min-Han Hong | Jyh‐Jier Ho | Chau-Chang Chou | Jiajer Ho | Tung‐Po Hsieh
Source: Coatings (article, 2022-03-27)
Field: Materials Science — Polymers and Plastics

Evaluation of Transparent ITO/Nano-Ag/ITO Electrode Grown on Flexible Electrochromic Devices by Roll-to-Roll Sputtering Technology This paper explores the flexible ITO/nano-Ag/ITO multilayer electrodes grown on polyethylene terephthalate (PET) substrates and processed by a continuous roll-to-roll (R2R) sputtering system at room temperature used for flexible electrochromic device (ECD) applications. The effect of the nano-Ag interlayer thickness on the electrical and optical properties of the flexible ITO/nano-Ag/ITO multilayer was thoroughly investigated. By using R2R-sputtered at an Ag DC power of 0.2 kW, we were able to achieve optimal ITO/nano-Ag/ITO multilayer that exhibits a high optical transmittance of 87.19% and the best figure of merit value (30.93 × 10−3 Ω−1). The EC performance and stability of the flexible devices were tested by a cathodic WO3 coloration. Coloring and bleaching tests show that ITO/nano-Ag/ITO multilayers are highly effective conductors, indicating that the R2R sputtering technique is a promising continuous sputtering process in preparing for the fabrication of optical devices and flexible electronics industries. Sputtering ; Materials science ; Roll-to-roll processing ; Electrochromism ; Optoelectronics ; Nano- ; Electrode ; Transmittance ; Fabrication ; Polyethylene terephthalate ; Electrochromic devices ; Figure of merit ; Sputter deposition ; Nanotechnology ; Thin film ; Composite material ; Chemistry Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; ZnO doping and properties
Authors: S. Mehdi Rezvan | Mohammad Ahangari | Nagihan Çaylak Delibaş | Soudabeh Bahrami Gharamaleki | Asghar Moradi | Aligholi Niaei
Source: Journal of Advanced Research in Natural and Applied Sciences (article, 2022-11-25)
Field: Materials Science — Materials Chemistry

Investigation of Current, Temperature, and Concentration Distribution of a Solid Oxide Fuel Cell with Mathematical Modelling Approach The usage of environment-friendly energy converter devices is getting more and more attention as a result of environmental crises and regulations. SOFCs are among the highly efficient chemical to electrical energy converters. Thus, their effectiveness is a significant issue to improve. To increase the efficiency of SOFCs, their properties should be investigated. However, it is costly and time-consuming to test all the important characteristics of a solid oxide fuel cell by experimental methods. Computational methods can contribute to evaluate the influence of each parameter on the performance of the fuel cell. In this paper, a 3D mathematical model of a SOFC is presented. The model can describe the fuel cell’s temperature, the concentration of material, and current distribution inside the cell. Also, the influence of the flow pattern (co-current and counter-current) on the distribution plots and performance of the solid oxide fuel cell is investigated. The results demonstrate that the distribution of the current, concentration, and temperature is firmly related and wherever the concentration of reactants is higher, the temperature and current increase too. Also, the plots of power density and cell potential versus current were consistent with the results of the literature. Moreover, the comparison between two types of flow patterns shows that there is no significant variation when the type of current changes from counter to co-current. However, the performance of the SOFC is mildly better with a co-current flow pattern. Current (fluid) ; Solid oxide fuel cell ; Oxide ; Flow (mathematics) ; Materials science ; Power (physics) ; Current density ; Converters ; Fuel cells ; Nuclear engineering ; Mechanics ; Chemical energy ; Biological system ; Process engineering ; Environmental science ; Computer science ; Thermodynamics ; Chemical engineering ; Chemistry ; Electrical engineering ; Engineering ; Electrode ; Physics Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Charalampos Livas | Emmanuel Tylianakis | George E. Froudakis
Source: Chemistry (article, 2022-10-18)
Field: Chemistry — Inorganic Chemistry

Enhancing NO Uptake in Metal-Organic Frameworks via Linker Functionalization. A Multi-Scale Theoretical Study In the present work, ab initio calculations and Monte Carlo simulations were combined to investigate the effect of linker functionalization on nitric oxide (NO)’s storage ability of metal–organic frameworks (MOFs). The binding energy (BE) of nitric oxide with a set of forty-two strategically selected, functionalized benzenes was investigated using Density Functional Theory calculations at the RI-DSD-BLYP/def2-TZVPP level of theory. It was found that most of the functional groups (FGs) increased the interaction strength compared to benzene. Phenyl hydrogen sulfate (–OSO3H) was the most promising among the set of ligands, with an enhancement of 150%. The organic linker of IRMOF-8 was modified with the three top-performing functional groups (–OSO3H, –OPO3H2, –SO3H). Their ability for NO adsorption was investigated using Grand Canonical Monte Carlo (GCMC) simulations at an ambient temperature and a wide pressure range. The results showed great enhancement in NO uptake constituting the above-mentioned FGs, suggesting them to be promising modification candidates in a plethora of porous materials. Density functional theory ; Surface modification ; Linker ; Metal-organic framework ; Adsorption ; Benzene ; Ab initio ; Oxide ; Hydrogen ; Monte Carlo method ; Chemistry ; Materials science ; Functional group ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Computer science ; Polymer Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Lanthanide and Transition Metal Complexes