jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ismail M. Ahmed
Source: Arab Journal of Nuclear Sciences and Applications (article, 2021-03-01)
Field: Materials Science — Materials Chemistry

Mg-Cr layered double hydroxide (LDH) intercalated with sodium dodecyl sulfate as sorbent for Alizarine Red-S in aqueous solutions Mg2+/Cr3+-LDH, (LDH-CO3) with Mg/Cr molar ratio 2.0 and intercalated LDH with an anionic surfactant, sodium dodecyl sulphate, SDS-LDH were synthesized by co-precipitation method and was used for the sorption of Alizarine Red-S (ARS) as anionic organic dye. The prepared adsorbents were characterized by FTIR, XRD, TGA and surface area. The influence of pH of the medium, shaking time, dye concentration and adsorbents dose on the sorption process were investigated. The kinetics of the sorption process was extimated using the pseudo first-order, pseudo second-order, intra particle diffusion and Elovich kinetic model. The results of LDH-CO3 fitted well with the pseudo -first-order model while the pseudo -second-order model fitted with SDS-LDH results. The obtained results indicate that the intercalation with SDS enhanced the sorption process and can be considered as a promising adsorbent for the removal of anthraquinone compounds from wastewater. Regeneration of the adsorbent was achieved using 0.1 M sodium hydroxide solution. Sorption ; Chemistry ; Sodium dodecyl sulfate ; Aqueous solution ; Adsorption ; Nuclear chemistry ; Sorbent ; Hydroxide ; Sodium hydroxide ; Inorganic chemistry ; Intercalation (chemistry) ; Chromatography ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Chen Shahar | Yaron Tidhar | Yunmin Jung | Haim Weissman | Sidney Cohen | Ronit Bitton | Iddo Pinkas | Gilad Haran | Boris Rybtchinski
Source: Beilstein Journal of Organic Chemistry (article, 2021-01-06)
Field: Materials Science — Materials Chemistry

Control over size, shape, and photonics of self-assembled organic nanocrystals The facile fabrication of free-floating organic nanocrystals (ONCs) was achieved via the kinetically controlled self-assembly of simple perylene diimide building blocks in aqueous medium. The ONCs have a thin rectangular shape, with an aspect ratio that is controlled by the content of the organic cosolvent (THF). The nanocrystals were characterized in solution by cryogenic transmission electron microscopy (cryo-TEM) and small-angle X-ray scattering. The ONCs retain their structure upon drying, as was evidenced by TEM and atom force microscopy. Photophysical studies, including femtosecond transient absorption spectroscopy, revealed a distinct influence of the ONC morphology on their photonic properties (excitation energy transfer was observed only in the high-aspect ONCs). Convenient control over the structure and function of organic nanocrystals can enhance their utility in new and developed technologies. Perylene ; Chemistry ; Nanocrystal ; Transmission electron microscopy ; Diimide ; Femtosecond ; Dynamic light scattering ; Nanotechnology ; Self-assembly ; Absorption (acoustics) ; Chemical engineering ; Nanoparticle ; Materials science ; Organic chemistry ; Molecule ; Optics Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Nanoplatforms for cancer theranostics
Authors: Mingchao Ma | Yunlong Guo
Source: Journal of Polymer Science (article, 2021-01-12)
Field: Materials Science — Polymers and Plastics

Physical aging of polystyrene blocks under three‐dimensional soft confinement in <scp>PS‐<i>b</i>‐</scp>poly(n‐butyl methacrylate) diblock copolymer: Two equilibrations on the way Abstract Polystyrene‐ block ‐poly(n‐butyl methacrylate) (PS‐ b ‐PnBMA) was used to investigate three‐dimensional (3D) soft confinement effect on physical aging of the PS block therein. The soft confinement is constructed by phase‐separated PnBMA domains, as PnBMA is liquid on the aging temperatures of PS blocks due to its low glass transition temperature. In enthalpy recovery, aging response of PS blocks is represented by a low and broad heat capacity peak associated with an enhanced aging rate with respect to homo‐PS, when the aging temperature is relatively low. However, the aging response exhibits opposite characteristics at relatively high temperatures, compared with the results of homo‐PS. The phase‐separated morphology and thus the soft confinement on PS blocks was confirmed by atomic force microscope imaging using the Peak Force quantitative nanomechanical mapping (QNM) technique. Two local maximums of recovered enthalpy versus aging temperature indicate that two equilibration processes exist during aging of confined PS blocks, within a substantially shorter timescale to the bulk. The 3D soft confinement effect on aging of PS blocks is attributed to dual equilibration mechanisms: one dominates at higher aging temperatures, leading to a restrained aging rate, while the other plays a key role at lower aging temperatures, resulting in accelerated physical aging. Polystyrene ; Materials science ; Copolymer ; Methacrylate ; Enthalpy ; Phase (matter) ; Glass transition ; Molecular dynamics ; Methyl methacrylate ; Polymer chemistry ; Composite material ; Chemistry ; Thermodynamics ; Polymer ; Computational chemistry ; Physics ; Organic chemistry Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Block Copolymer Self-Assembly
Authors: Chaimaa Mahmou | E Bouissoui | Fatima Bouhlal | Najoua Labjar | Imane Merimi | Savaş Kaya | Brahim El Ibrahimi | Mohamed Chellouli | Abdelouahed Dahrouch | S El | Z Panossian | N De Almeida | R De Sousa | G | S Pimenta | L Marques | M Gough | J Haslegrave | W Hedges | M Migahed | I Nassar | A De | Q Baddini | S Cardoso | E Hollauer | J De | C Gomes | D Brondel | R Edwards | A Hayman | D Hill | S Mehta | T Semerad | C Smith | F Dollarhide | N Byth | W Frenier | A Popova | M Christov | A Zwetanova | J Aljourani | K Raeissi | M Goloza | K Khaled | N Hackerman | K Babi-Samardzija | J Cruz | T Pandiyan | E Garcia-Ochoa | Z Chikh | D Chebabe | A Dermaj | N Hajjaji | A Srhiri | M Montemor | M Ferreira | A Bastos | O Abiola | M Elachouri | M Hajji | S Kertit | E Essassi | M Salem | R Coudert | L Tang | X Li | L Li | Q Qu | G Mu | G Liu | E Sherif | S Park | M Ehteshamzadeh | T Shahrabi | M Hosseini | H Ma | S Chen | L Niu | S Zhao | D Li | M Petrovi | M Radovanovi | A Simonovi | S Mili | M Antonijevi | J Matos | L Pereira | S Agostinho | O Barcia | G Cordeiro | E Elia | A Nazeer | A Fouda | E Ashour
Source: International Journal of Corrosion and Scale Inhibition (article, 2021-09-22)
Field: Materials Science — Materials Chemistry

Synergistic effects of aminotris(methylene phosphonic acid) and Zn2+ on the carbon steel corrosion in acid media: An experimental and theoretical approach The corrosion of metals and alloys causes considerable material losses, both in direct and indirect ways, for industry and society every year. Each year, corrosion destroys an amount of steel equivalent to one quarter of annual global production. Across a variety of industries, corrosion results in equipment break down which leads to a major financial loss. While there are several methods to prevent and/or retard corrosion of metallic materials, the use of inhibitors is one of the most effective strategies to ensure the protection of these materials, in environments characterized by contact with aggressive acid media. This study utilized gravimetric analysis, polarization, EIS, adsorption, and computational methods to research the synergistic effects of aminotris(methylenephosphonic acid) (ATMP) and (Zn 2+ ) on corrosion inhibition of carbon steel in hydrochloric acid. The study revealed that the efficiency of the inhibition varies depending on the ATMP/Zn 2+ ratio. For 10 -2 M of ATMP and 10 -3 M of Zn 2+ , the maximum inhibition effect value is obtained. The effects of the synergism depend on both the temperature and ratio of ATMP/Zn 2+ . From the results observed in this study, the synergistic parameter was found to be greater than 1. To theoretically analyze the corrosion inhibition performances of studied compounds, DFT and Monte Carlo Simulation approaches are considered. It is important to note that the theoretical acquired data support the experimental observations. Corrosion ; Carbon steel ; Methylene blue ; Methylene ; Chemistry ; Inorganic chemistry ; Carbon fibers ; Materials science ; Nuclear chemistry ; Metallurgy ; Organic chemistry ; Composite material ; Composite number ; Catalysis Corrosion Behavior and Inhibition
Authors: Morgane Mokhtari | Christophe Le Bourlot | Jérôme Adrien | Anne Bonnin | Wolfgang Ludwig | Pierre-Antoine Geslin | Takeshi Wada | Jannick Duchet‐Rumeau | Hidemi Kato | Éric Maire
Source: Materialia (article, 2021-05-26)
Field: Materials Science — Materials Chemistry

In situ observation of liquid metal dealloying and etching of porous FeCr by X-ray tomography and X-ray diffraction Materials science ; Dissolution ; Diffraction ; Microporous material ; Etching (microfabrication) ; X-ray ; Alloy ; Porosity ; Phase (matter) ; X-ray crystallography ; Metal ; Atom probe ; Tomography ; Crystallography ; Chemical engineering ; Analytical Chemistry (journal) ; Metallurgy ; Composite material ; Optics ; Chemistry ; Organic chemistry Nanoporous metals and alloys ; Magnetic properties of thin films
Authors: Ahmed A. Oun | Kholod H. Kamal | Khaled Y. Farroh | Esmat F. Ali | Mohamed A. Hassan
Source: Research Square (preprint, 2021-03-10)
Field: Materials Science — Biomaterials

Preparation and characterization of multifunctional sponge-gourd fibers (Luffa cylindrica)/ hydroxyapatite composites for removal of lead and methylene blue Gourd ; Sponge ; Methylene blue ; Materials science ; Composite material ; Characterization (materials science) ; Chemistry ; Nanotechnology ; Botany ; Organic chemistry ; Biology ; Food science Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Nanocomposite Films for Food Packaging
Authors: Nesibe Dilmaç
Source: DergiPark (Istanbul University) (article, 2021-06-22)
Field: Materials Science — Materials Chemistry

Gördes Lateritinin CO Atmosferinde İzotermal Olmayan İndirgenme Kinetiği The growing demand for nickel metal and the depletion of high-grade sulfide ore reserves have turned the direction of industry towards laterites which are not desirable as the primary source due to their low Ni content and more energy-intensive processing. Thus, alternative routes are essential for effectively processing these ores while reducing the costs and greenhouse gas emissions. Solid-state reduction followed by magnetic separation is an attractive option for recovering the nickel in laterites. Hereby, this study analyzed the non-isothermal reduction kinetics of nickel laterite from Gördes (Manisa, Turkey) by CO at different heating rates of 20, 25, 30, 35, and 45 ºC/min. The activation energies were determined by Friedman (FR), Kissinger-Akahira-Sunose (KAS), and Flynn-Wall-Ozawa (FWO) methods, and the controlling mechanisms were determined by the Malek interpretation of the Sestak-Berggren Equation. The reduction process was divided into three stages which take place between &quot;0 to 0.16&quot;, &quot;0.16 to 0.45&quot;, and &quot;0.45 to 0.7&quot; reduction degrees respectively according to the kinetic analysis results. The first stage was determined to be interface reaction controlled (with &quot;Ea&quot; of 53 kJ/mol), while the second and third were determined to be mixed controlled (with &quot;Ea&quot; of 126 kJ/mol and 379 kJ/mol, respectively). Nickel ; Roasting ; Isothermal process ; Chemistry ; Activation energy ; Nickel sulfide ; Laterite ; Mineralogy ; Analytical Chemistry (journal) ; Metallurgy ; Thermodynamics ; Materials science ; Physical chemistry ; Physics ; Environmental chemistry Thermal and Kinetic Analysis ; Iron and Steelmaking Processes ; Advanced materials and composites
Authors: Angelo Morro
Source: Recent Progress in Materials (article, 2021-04-12)
Field: Materials Science — Materials Chemistry

Classical and Quantum Models of Diffusion The objective of the paper is twofold: first, to review the classical diffusion models and show the approximations at the origin of the parabolic character of the classical equations; second, to demonstrate a connection between the quantum and classical models of diffusion. As diffusion is inherently related to the motion of constituents, the consistent models are framed within the dynamics of mixtures. The derivation of diffusion equations is then determined based on the related, pertinent approximations. Diffusion ; Character (mathematics) ; Quantum ; Connection (principal bundle) ; Motion (physics) ; Statistical physics ; Mathematics ; Dynamics (music) ; Classical mechanics ; Physics ; Quantum mechanics ; Geometry Solidification and crystal growth phenomena ; nanoparticles nucleation surface interactions ; Phase Equilibria and Thermodynamics
Authors: Dirk Otter | Max Dieler | Volker Dänekas | Christian Geitner | Lorenz Krätz | Hans‐Jürgen Holdt | Hans‐Jörg Bart
Source: The Canadian Journal of Chemical Engineering (article, 2021-08-10)
Field: Chemistry — Inorganic Chemistry

Modelling adsorption based on an isoreticular <scp>MOF</scp> ‐series of <scp>IFPs</scp> —Part <scp>II</scp> : Dynamic adsorption in fixed beds Abstract Based on experimental pure component data for the characterization of the isostructural imidazolate framework Potsdam (IFP) series reported in Part I, a model for the simulation of non‐isothermal dynamic adsorption of CO 2 /CH 4 ‐mixtures in fixed‐bed columns is presented in this Part II. The robustness of the model is examined and validated, by comparison to experimental breakthrough data at different process conditions, such as varying concentration, temperature, and pressure. Thereby, different predictive methods for the estimation of adsorption equilibria of mixtures are compared (RAST, IAST, ML). The results show that ideal behaviour can be assumed with good accuracy for the system under consideration, except for IFP‐2, which shows significant deviations at increased pressures and temperatures. A detailed kinetic analysis reveals that mass transfer is significantly influenced by micropore diffusion. Thus, only for IFP‐1 the dynamic separation of CO 2 and CH 4 is equilibrium‐driven, while for the remaining IFPs the kinetic regime dominates the process, which in some cases increases the separation efficiency (IFP‐2 to ‐7) but can also inhibit it (IFP‐8). The determined intracrystalline diffusion coefficients show very good agreement with values for metal organic framework (MOF) compounds of similar structure reported in the literature. Adsorption ; Isothermal process ; Chemistry ; Diffusion ; Microporous material ; Kinetic energy ; Thermodynamics ; Pressure swing adsorption ; Mass transfer ; Chromatography ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Graziano Mario Valenti | Chadi El Khoury
Source: Nexus Network Journal (article, 2021-01-13)
Field: Materials Science — Biomaterials

Let’s Join: A Pavilion Inspired by the Weaire and Phelan Space Tessellation Abstract The pavilion presented in this paper is an articulation of space based on the Weaire and Phelan tessellation. In this pavilion a second generative pattern is partially engraved and cut out of the polygonal surfaces that bind the polyhedron. This pattern is made up of cubic curves that aim to spatially engage with the tessellation. The design and prototyping process was implemented and controlled using parametric and procedural models. The use of these models made it possible to define the shape, orientation, and size of each element of the pavilion: from the polyhedron and the pattern’s curves, to smaller components like the shape of the panels’ joints, holes, and the countersinks that hold the screws. This research illustrates the geometric, formal, and procedural design that was used to shape the pavilion in its current spatial configuration, to draw the pattern cut and engraved into the polyhedron’s surface, and finally, to determine the shape and scale of the joints that hold the faces of the polyhedron together and characterize the internal space. Regarding the topic of Patterns and Spatial Organization , the paper investigates shape design methodologies, which are based on historical practices but updated using new technologies. Pavilion ; Polyhedron ; Tessellation (computer graphics) ; Surface (topology) ; Engraving ; Space (punctuation) ; Computer science ; Geometry ; Mathematics ; Computer graphics (images) ; Art ; Geography ; Visual arts Diatoms and Algae Research ; Optics and Image Analysis ; 3D Surveying and Cultural Heritage
Authors: M. Marvi-Mashhadi | Wahaaj Ali | Muzi Li | Carlos González | Javier LLorca
Source: Journal of the mechanical behavior of biomedical materials/Journal of mechanical behavior of biomedical materials (preprint, 2021-10-08)
Field: Materials Science — Biomaterials

Simulation of corrosion and mechanical degradation of additively manufactured Mg scaffolds in simulated body fluid Simulated body fluid ; Materials science ; Corrosion ; Immersion (mathematics) ; Alloy ; Isotropy ; Porosity ; Composite material ; Fusion ; Finite element method ; Pitting corrosion ; Structural engineering ; Scanning electron microscope ; Engineering Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Aluminum Alloys Composites Properties
Authors: Yefeng Yu | Yang Li | Wentao Yan | Feng Lin
Source: arXiv (Cornell University) (preprint, 2021-05-24)
Field: Materials Science — Materials Chemistry

A multi-grid Cellular Automaton model for simulating dendrite growth and its application in additive manufacturing The dendrite growth in casting and additive manufacturing is rather important and related to the formation of some defects. However, quantitatively simulating the growth of dendrites with arbitrary crystallographic orientations in 3-dimension(3D) is still very challenging. In the present work, we develop a multi-grid Cellular Automaton (CA) model for the dendrite growth. In this model, the interfacial area is further discretized into a child grid, on which the decentered octahedron growth algorithm is performed. The model is comprehensively and quantitatively verified by comparing with the prediction of analytical models and a published x-ray imaging observation result, proving that the model is quantitatively and morphologically accurate. After that, with the temperature gradient and cooling rate extracted from a finite-volume-method(FVM)-based thermal-fluid model, the model was applied in reproducing the dendrite growth process of nickel-based superalloy during a single-track electron beam melting process. The simulation results agree fairly well with the experimental observation, demonstrating the feasibility and effectiveness of using the model in additive manufacturing. Cellular automaton ; Dendrite (mathematics) ; Materials science ; Discretization ; Process (computing) ; Casting ; Temperature gradient ; Grid ; Superalloy ; Dimension (graph theory) ; Finite volume method ; Biological system ; Thermal ; Computer science ; Algorithm ; Mechanics ; Thermodynamics ; Metallurgy ; Geometry ; Mathematics ; Physics ; Mathematical analysis Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Additive Manufacturing Materials and Processes
Authors: Thérèse Lyons | Cormac G. M. Gahan | Timothy P. O’Sullivan
Source: Letters in Organic Chemistry (article, 2021-10-29)
Field: Chemistry — Inorganic Chemistry

Synthesis and Reactivity of Dihalofuranones Background: Halogenated furanones have been found to act as potent quorum sensing inhibitors in several bacterial species. It is believed that dihalofuranones covalently bind to the LuxS enzyme, which is necessary for autoinducer-2 synthesis. In addition to their antimicrobial activity, halogenated furanones also possess anti-cancer, antioxidant, and depigmentation properties. However, traditional routes to these compounds are low-yielding and capricious. Objective: The aim of this study was to investigate higher-yielding preparations of gemdihalofuranones and compare their reactivity using Suzuki chemistry. Methods: Ramirez dibromoolefination of maleic anhydride was optimised using a variety of conditions. A similar route was investigated for the preparation of bromofluorofuranones and dichlorofuranones. The conversion of a dichlorofuranone to the corresponding iodofuranone derivatives using microwave-assisted Finkelstein chemistry was also studied. Lastly, the reactivity of the different dihalofuranones was compared by Pd-mediated coupling with phenylboronic acid. Results: A higher-yielding, concise synthesis of dibromofuranones was developed using a modified Ramirez reaction. Additionally, a telescoped preparation of dichlorofuranone was higher yielding than previous approaches. Bromine- and iodine-substituted dihalofuranones proved more reactive than their chlorine-substituted analogues. Conclusion: Higher yielding routes to bromine-, fluorine-, chlorine- and iodine-containing dihalofuranones were successfully developed. Suzuki couplings of gem-dihalofuranones were found to proceed with high stereoselectivity. Chemistry ; Phenylboronic acid ; Reactivity (psychology) ; Bromine ; Chlorine ; Combinatorial chemistry ; Suzuki reaction ; Organic chemistry ; Palladium ; Catalysis Vanadium and Halogenation Chemistry ; Phenothiazines and Benzothiazines Synthesis and Activities ; Organic Chemistry Synthesis Methods