jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Md. Amdadul Huq | Azmat Ali Khan | Jamilah M. Alshehri | Md. Shahedur Rahman | Sri Renukadevi Balusamy | Shahina Akter
Source: Royal Society Open Science (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Bacterial mediated green synthesis of silver nanoparticles and their antibacterial and antifungal activities against drug-resistant pathogens In the healthcare sector, the production of bioactive silver nanoparticles (AgNPs) with antimicrobial properties is of great importance. In this study, a novel bacterial strain, <i>Paenibacillus</i> sp. MAHUQ-63, was identified as a potential candidate for facile and rapid biosynthesis of AgNPs. The synthesized AgNPs were used to control the growth of human pathogens, <i>Salmonella</i> Enteritidis and <i>Candida albicans</i>. The bacterial culture supernatant was used to synthesize the nanoparticles (NPs). Field emission transmission electron microscope examination showed spherical-shaped NPs with 15-55 nm in size. Fourier transform-infrared analysis identified various functional groups. The synthesized AgNPs demonstrated remarkable activity against <i>S.</i> Enteritidis and <i>C. albicans</i>. The zones of inhibition for 100 µl (0.5 mg ml<sup>-1</sup>) of AgNPs against <i>S.</i> Enteritidis and <i>C. albicans</i> were 18.0 ± 1.0 and 19.5 ± 1.3 mm, respectively. The minimum inhibitory concentrations were 25.0 and 12.5 µg ml<sup>-1</sup> against <i>S.</i> Enteritidis and <i>C. albicans</i>, respectively. Additionally, the minimum bactericidal concentrations were 25.0 µg ml<sup>-1</sup> against both pathogenic microbes. The field emission scanning electron microscopy analysis showed that the treatment of AgNPs caused morphological and structural damage to both <i>S.</i> Enteritidis and <i>C. albicans</i>. Therefore, these AgNPs can be used as a new and effective antimicrobial agent. Salmonella enteritidis ; Silver nanoparticle ; Candida albicans ; Antimicrobial ; Corpus albicans ; Microbiology ; Chemistry ; Minimum inhibitory concentration ; Antibacterial activity ; Klebsiella pneumoniae ; Bacteria ; Nuclear chemistry ; Nanoparticle ; Biology ; Materials science ; Escherichia coli ; Nanotechnology ; Biochemistry ; Salmonella Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection
Authors: Hsueh‐Hsing Lu | Ming‐Chun Lu | Thi-Cuc Le | Zhiping An | David Y.H. Pui | Chuen‐Jinn Tsai
Source: Aerosol and Air Quality Research (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Continuous Improvements and Future Challenges of Air Pollution Control at an Advanced Semiconductor Fab This study reviews the air pollution control strategy at an advanced semiconductor fab focusing on its continuous improvements and future challenges. A wide range of air pollutants is emitted from various sources classified as organic solvents, corrosive, toxic and combustible gases. This effective strategy employs a two-stage treatment method to comply with national emission regulations. Eight different types of local scrubbers (typ. gas flow rate: 0.3–2.0 CMM for the dry type or 60–83.3 CMM for the wet type) are used as pre-treatment devices at the first stage to remove specific target pollutants with high concentrations emitted from process chambers. Exhaust gases from local scrubbers are then grouped and further treated by central control facilities at the second stage, including the dual zeolite rotor-concentrator plus the thermal oxidizer for VOCs (typ. gas flow rate: 2500 CMM), the dual-central wet scrubbers (CWS) and alkaline CWS (typ. gas flow rate: 2000 CMM) for acid and alkaline gases, respectively. After the two-stage treatment, the removal efficiency of the VOCs can reach higher than 98.4%, surpassing the emission standard of 90%. The design parameters and operating conditions of the CWSs meet the criteria set in the emission standard for the semiconductor industry. In the future, CWS performance can further be improved by using advanced structured packing materials with larger specific surface areas to shorten the residence time and lower the chemical dosing amount and pressure drop while achieving higher removal efficiency for acid and alkaline gases at a reduced operating cost. The challenges to removing derived fine PM and white smoke still remain which can be resolved by using efficient control devices in the pre- and post-treatment stages, such as wet electrostatic precipitators. Finally, the by-product NOx can be minimized by using low-NOx burners or de-NOx control technologies in the future. Scrubber ; Wet scrubber ; Volumetric flow rate ; Acid gas ; Process engineering ; Secondary air injection ; Wet cleaning ; Waste management ; Environmental science ; Chemistry ; Engineering Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Vehicle emissions and performance
Authors: Brecklyn R. Groce | Alexandra V. Aucoin | Md Asmat Ullah | J. C. DiCesare | C H WINGFIELD | Jonathan Sardin | Jackson T. Harris | John C. Nguyen | Patrick Raley | Svetlana S. Stanley | Geneviève Palardy | John A. Pojman
Source: ACS Applied Polymer Materials (article, 2023-12-15)
Field: Chemistry — Organic Chemistry

Free-Standing 3D Printing of Epoxy-Vinyl Ether Structures Using Radical-Induced Cationic Frontal Polymerization The application of frontal polymerization to additive manufacturing has advantages in energy consumption and speed of printing. Additionally, with frontal polymerization, it is possible to print free-standing structures that require no supports. A resin was developed using a mixture of epoxies and vinyl ether with an iodonium salt and peroxide initiating system that frontally polymerizes through radical-induced cationic frontal polymerization. The formulation, which was optimized for reactivity, physical properties, and rheology, allowed the printing of free-standing structures. Increasing ratios of vinyl ether and reactive cycloaliphatic epoxide were found to increase the front velocity. Addition of carbon nanofibers increased the front velocity more than the addition of milled carbon fibers. The resin filled with carbon nanofibers and fumed silica exhibited shear-thinning behavior and was suitable for extrusion-based printing at a weight fraction of 4 wt %. A desktop 3D printer was modified to control resin extrusion and deposition with a digital syringe dispenser. Flexural properties of molded and 3D-printed specimens showed that specimens printed in the transverse direction exhibited the lowest strength, likely due to the presence of voids, adhesion issues between filaments, and preferential carbon nanofiber alignment along the filaments. Finally, free-standing printing of single, angled filaments and helical geometries was successfully demonstrated by coordinating ultraviolet-based reaction initiation, low air pressure for resin extrusion, and printing speed to match front velocity. Materials science ; Composite material ; Extrusion ; Cationic polymerization ; Polymerization ; Reactive extrusion ; Polymer chemistry ; Polymer Photopolymerization techniques and applications ; Additive Manufacturing and 3D Printing Technologies ; Dyeing and Modifying Textile Fibers
Authors: Basma Ibrahiem | Rehab Nabil Shamma | Abeer Salama | Hanan Refai
Source: Drug Delivery and Translational Research (article, 2023-12-29)
Field: Materials Science — Biomaterials

Magnetic targeting of lornoxicam/SPION bilosomes loaded in a thermosensitive in situ hydrogel system for the management of osteoarthritis: Optimization, in vitro, ex vivo, and in vivo studies in rat model via modulation of RANKL/OPG Osteoarthritis is a bone and joint condition characterized pathologically by articular cartilage degenerative damage and can develop into a devastating and permanently disabling disorder. This investigation aimed to formulate the anti-inflammatory drug lornoxicam (LOR) into bile salt-enriched vesicles loaded in an in situ forming hydrogel as a potential local treatment of osteoarthritis. This was achieved by formulating LOR-loaded bilosomes that are also loaded with superparamagnetic iron oxide nanoparticles (SPIONs) for intra-muscular (IM) administration to improve joint targeting and localization by applying an external magnet to the joint. A 3<sup>1</sup>.2<sup>2</sup> full factorial design was employed to develop the bilosomal dispersions and the optimized formula including SPION (LSB) was loaded into a thermosensitive hydrogel. Moreover, in vivo evaluation revealed that the IM administration of LSB combined with the application of an external magnet to the joint reversed carrageen-induced suppression in motor activity and osteoprotegerin by significantly reducing the elevations in mitogen-activated protein kinases, extracellular signal-regulated kinase, and receptor activator of nuclear factor kappa beta/osteoprotegerin expressions. In addition, the histopathological evaluation of knee joint tissues showed a remarkable improvement in the injured joint tissues. The results proved that the developed LSB could be a promising IM drug delivery system for osteoarthritis management. Ex vivo ; Lornoxicam ; In vivo ; In vitro ; Osteoarthritis ; In situ ; Pharmacology ; Chemistry ; Biomedical engineering ; Medicine ; Pathology ; Biology ; Biochemistry Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Inflammatory mediators and NSAID effects
Authors: Darius Lingė | Marius Gedgaudas | Andrius Merkys | Vytautas Petrauskas | Antanas Vaitkus | Algirdas Grybauskas | Vaida Paketurytė | Asta Zubrienė | Audrius Zakšauskas | Aurelija Mickevičiūtė | Joana Smirnovienė | Lina Baranauskienė | Edita Čapkauskaitė | Virginija Dudutienė | Ernestas Urniežius | Aleksandras Konovalovas | Egidijus Kazlauskas | Kirill Shubin | Helgi B. Schiöth | Wen‐Yih Chen | John E. Ladbury | S. Gražulis | Daumantas Matulis
Source: Database (article, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

PLBD: protein–ligand binding database of thermodynamic and kinetic intrinsic parameters We introduce a protein-ligand binding database (PLBD) that presents thermodynamic and kinetic data of reversible protein interactions with small molecule compounds. The manually curated binding data are linked to protein-ligand crystal structures, enabling structure-thermodynamics correlations to be determined. The database contains over 5500 binding datasets of 556 sulfonamide compound interactions with the 12 catalytically active human carbonic anhydrase isozymes defined by fluorescent thermal shift assay, isothermal titration calorimetry, inhibition of enzymatic activity and surface plasmon resonance. In the PLBD, the intrinsic thermodynamic parameters of interactions are provided, which account for the binding-linked protonation reactions. In addition to the protein-ligand binding affinities, the database provides calorimetrically measured binding enthalpies, providing additional mechanistic understanding. The PLBD can be applied to investigations of protein-ligand recognition and could be integrated into small molecule drug design. Database URL https://plbd.org/. Kinetic energy ; Ligand (biochemistry) ; Chemistry ; Database ; Computer science ; Thermodynamics ; Physics ; Biochemistry thermodynamics and calorimetric analyses ; Protein Structure and Dynamics ; ATP Synthase and ATPases Research
Authors: Pascal Puech | Mathilde Jeanningros | David Neumeyer | Marc Monthioux
Source: Carbon Trends (article, 2023-11-16)
Field: Materials Science — Materials Chemistry

Addressing the effect of stacking faults in X-ray diffractograms of graphite through atom-scale simulations Determining the average contribution and actual distribution of rhombohedral stacking sequences within the average graphitic crystallite remained unsolved. To address this issue, we used a bottom-up approach to simulate X-ray diffractograms of graphite crystallites up to one million atoms in various graphene stacking configurations to find out how to match experimental data. The 100-101 2θ range was highly sensitive to the presence of C layers and can be used to accurately characterize the stacking disorder. On the opposite, the 110-112 2θ range was not sensitive to stacking disorder and thus can be taken as a reference to obtain the average in-plane size La of the crystallites, faulted or not. We used the principle of the L'c parameter, introduced in a former work, which corresponds to the height of the coherent sub-domains within the average crystallite obtainable through the shape of the hkl peaks involving both in-plane and out-of-plane directions. Three types of defects within a Bernal sequence were analyzed, which do not affect the peaks the same way: (i) a substitution of A or B by C, (ii) an insertion of C leading to destructive interferences, and (iii) a so-called "block shifting". It is thus possible to go further in the interpretation of X-Ray diffraction. Finally, we discuss how the overall crystallite size Lc can be obtained from all the 00l peaks. Crystallite ; Stacking ; Diffraction ; Materials science ; Crystallography ; Atom (system on chip) ; Graphite ; Block (permutation group theory) ; Plane (geometry) ; Condensed matter physics ; Physics ; Geometry ; Chemistry ; Optics ; Composite material ; Nuclear magnetic resonance ; Mathematics ; Computer science Graphene research and applications ; Graphite, nuclear technology, radiation studies ; Surface and Thin Film Phenomena
Authors: Gbolade O. Kayode | Avery F. Hill | M. M. Montemore
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO<sub>2</sub> reduction, and hydrogen evolution We leveraged Bayesian optimization (BO) to search for potential high-performing catalysts. Our BO workflow can be initialized with as few as 2 to 8 data points, and often identifies the optimal single-atom alloy surface in just a few iterations. Workflow ; Reduction (mathematics) ; Bayesian optimization ; Bayesian probability ; Hydrogen ; Catalysis ; Alkane ; Atom (system on chip) ; Hydrogen atom ; Computer science ; Chemistry ; Materials science ; Mathematics ; Parallel computing ; Artificial intelligence ; Organic chemistry ; Database Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Mohamed A. Abdelbar | James P. Ewen | Daniele Dini | Stefano Angioletti‐Uberti
Source: Biointerphases (review, 2023-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Polymer brushes for friction control: Contributions of molecular simulations When polymer chains are grafted to solid surfaces at sufficiently high density, they form brushes that can modify the surface properties. In particular, polymer brushes are increasingly being used to reduce friction in water-lubricated systems close to the very low levels found in natural systems, such as synovial joints. New types of polymer brush are continually being developed to improve with lower friction and adhesion, as well as higher load-bearing capacities. To complement experimental studies, molecular simulations are increasingly being used to help to understand how polymer brushes reduce friction. In this paper, we review how molecular simulations of polymer brush friction have progressed from very simple coarse-grained models toward more detailed models that can capture the effects of brush topology and chemistry as well as electrostatic interactions for polyelectrolyte brushes. We pay particular attention to studies that have attempted to match experimental friction data of polymer brush bilayers to results obtained using molecular simulations. We also critically look at the remaining challenges and key limitations to overcome and propose future modifications that could potentially improve agreement with experimental studies, thus enabling molecular simulations to be used predictively to modify the brush structure for optimal friction reduction. Brush ; Polymer ; Molecular dynamics ; Polymer brush ; Materials science ; Polyelectrolyte ; Nanotechnology ; Adhesion ; Surface forces apparatus ; Chemical physics ; Composite material ; Chemistry ; Polymerization ; Computational chemistry Polymer Surface Interaction Studies ; Force Microscopy Techniques and Applications ; Lubricants and Their Additives
Authors: Farshid Mahmouditabar | Nick J. Baker
Source: Energies (review, 2023-12-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review on the Effect of Electrical Steel Manufacturing Processes on the Performance of Electric Machines The manufacturing processing of Electrical Steel Laminations (ESLs) for electric machines comprises cutting, stacking, and housing techniques which can result in plastic deformation and residual stress in the soft magnetic material. These manufacturing processes result in decreasing the magnetic quality and a local increase in both the static and dynamic hysteresis losses near the cut edges and consequently a reduction in the performance of the designed motor. The iron losses resulting from cutting can vary by a factor of two or more depending on geometrical, material, and processing parameters as well as the magnetic field strength. It is advantageous to consider these manufacturing effects in the design stage to reduce the probability of underperforming mass production. In this paper, the manufacturing processes of ESLs and their modelling methods are comprehensively surveyed. The gaps in scientific understanding and the research need for the expansion of accurate modelling of the cutting and joining of ESLs are subsequently discussed. Residual stress ; Mechanical engineering ; Reduction (mathematics) ; Hysteresis ; Computer science ; Automotive engineering ; Quality (philosophy) ; Materials science ; Process engineering ; Manufacturing engineering ; Engineering ; Metallurgy Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Non-Destructive Testing Techniques
Authors: Mahmoud Elsawy | Christina Kyrou | Elena Mikheeva | Rémi Colom | Jean‐Yves Duboz | Khosro Zangeneh Kamali | Stéphane Lanteri | Dragomir N. Neshev | Patrice Genevet
Source: Laser & Photonics Review (article, 2023-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Universal Active Metasurfaces for Ultimate Wavefront Molding by Manipulating the Reflection Singularities Abstract Optical metasurfaces are becoming ubiquitous optical components to control light properties. However, most of these devices are passive and cannot be arbitrarily reconfigured according to the change in the surrounding environment. Here the authors propose an innovative design strategy relying on the position of topological singularities to address full phase modulation of light with almost unity efficiency. The active metasurface unit cells consist of asymmetric Gires–Tournois resonators filled with either silicon or hetero‐structured materials to leverage on the thermo‐optical or electro‐optical effects, respectively. In both cases, a full phase modulation associated with 100% reflection amplitude is observed even when dealing with extremely low refractive index change, on the order of 0.01. Improving the deflection efficiencies for each deflection angle is performed by optimizing the refractive index modulation profile in the extended unit cell using an advanced statistical learning optimization methodology. Consequently, active beam steering designs for active thermo‐optical effect with ultimate performance exceeding 90% have been optimized. Furthermore, active wavefront splitting using electro‐optics materials is optimized to reach ultimate modulation performances with nearly 92% efficiency. The realization of highly efficient active beam‐forming operating at high frequencies would open important applications in imaging microscopy, and 3D light detection and ranging (LiDAR). Optics ; Wavefront ; Holography ; Beam steering ; Refractive index ; Materials science ; Phase modulation ; Optoelectronics ; Spatial light modulator ; Resonator ; Deflection (physics) ; Photonics ; Beam (structure) ; Physics ; Phase noise Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Orbital Angular Momentum in Optics
Authors: Laura Pernigoni | Antonio Mattia Grande
Source: Frontiers in Space Technologies (article, 2023-09-13)
Field: Materials Science — Materials Chemistry

Advantages and challenges of novel materials for future space applications In the last years space technologies have made giant leaps, increasing the feasibility of human exploration and colonization of other celestial bodies. The Moon and Mars have become appealing in these terms, but autonomy, adaptability and high reliability are inevitably needed in long-term missions. Furthermore, new generation spacecraft will have to face challenges related to the degradation of materials and the continuous exposure to the threats of space environment. Novel materials and technologies must hence be developed to satisfy future missions requirements. This paper aims at giving a clear and organic overview of the describes the most significant innovations in the field of materials for space applications, along with the related advantages and challenges. After introducing the main environmental factors in space and their possible risks and effects on materials, the authors proceed with the description of novel materials for space applications, subdivided into polymers, metals, semiconductors, composites, and mixtures. Innovations in manufacturing techniques and in-situ resource utilization are also briefly presented before moving to final considerations on the limitations and future challenges for these innovative materials. Spacecraft ; LEAPS ; Space exploration ; Space (punctuation) ; Systems engineering ; Resource (disambiguation) ; Space environment ; Mars Exploration Program ; Computer science ; Emerging technologies ; Reliability (semiconductor) ; Risk analysis (engineering) ; Aerospace engineering ; Nanotechnology ; Engineering ; Astrobiology ; Materials science ; Business ; Artificial intelligence Silicone and Siloxane Chemistry ; Bone Tissue Engineering Materials ; Polymer Nanocomposites and Properties