jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fatih Özbaş
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2023-12-24)
Field: Materials Science — Materials Chemistry

Sustainable Synthesis of Green Cu2O Nanoparticles using Avocado Peel Extract as Biowaste Source In recent years, there has been a significant shift towards the production of advanced nanomaterials using sustainable methods, reflecting a heightened focus on reducing environmental impact and optimizing resource utilization. This growing interest stems from the necessity to address environmental concerns and embrace eco-friendly practices in material synthesis. The primary objective of this study is to explore the eco-friendly synthesis of novel metal oxide nanoparticles (NPs) by utilizing bio-waste as a sustainable precursor. The central theme revolves around employing ultrasound-assisted techniques for Cu2O NP synthesis, with a specific emphasis on utilizing avocado peel waste as an effective phytochemical compound for capping. Through systematic process optimization, we conducted a comprehensive assessment of the resulting NPs, delving into their chemical, thermal, and surface properties. Advanced characterization techniques, including X-ray Diffraction analysis (XRD), Transmission Electron Microscopy (TEM), Thermogravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC), and Fourier-transform Infrared Spectroscopy (FT-IR), were employed to gain profound insights into the attributes of the synthesized NPs. Our experimental results conclusively demonstrate the successful synthesis of spherical Cu2O NPs, each with a diameter of 25 ± 2 nm. This was achieved by utilizing avocado peel waste (APW) and ultrasound-assisted cavitation at room temperature. The study significantly contributes to our understanding of the potential applications of green synthesis methods, paving the way for environmentally friendly and cost-effective Cu2O NPs. Environmentally friendly ; Thermogravimetric analysis ; Nanomaterials ; Chemistry ; Green chemistry ; Nanotechnology ; Nanoparticle ; Fourier transform infrared spectroscopy ; Chemical engineering ; Materials science ; Organic chemistry ; Catalysis Copper-based nanomaterials and applications ; Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Yufan Feng | Jie Yu | Changyou Shao | Run‐Cang Sun
Source: Paper and Biomaterials (article, 2023-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advances Toward Sustainable Lignin-based Gel for Energy Storage and Smart Sensing Polymers obtained from biomass are promising alternatives to petro-based polymers owing to their low cost, biocompatibility, and biodegradability. Lignin, a complex aromatic polymer containing several functional hydrophilic and active groups including hydroxyls, carbonyls, and methoxyls, is the second most abundant biopolymer in plants. In particular, sustainable lignin-based gels are emerging as an appealing material platform for developing energy- and sensing-related applications owing to their attractive and tailorable physiochemical properties. This study describes the preparation strategies of lignin-based gels according to previously reported methods, with significant attention on the diverse performance of lignin-derived gel materials. Additionally, a detailed review of lignin-based gels utilized as an important resource in diverse fields is provided. Finally, a future vision on challenges and their possible solutions is presented. Lignin ; Biopolymer ; Biocompatibility ; Polymer ; Biomass (ecology) ; Biodegradation ; Materials science ; Nanotechnology ; Organic chemistry ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Yooseok Kim | Irma Kuljanishvili
Source: Frontiers in Carbon (article, 2023-10-03)
Field: Materials Science — Materials Chemistry

Recent advances in carbon nanotube patterning technologies for device applications Carbon nanotubes (CNTs) have gained significant attention in the scientific and technology sectors due to their exceptional physical, chemical, and electronic properties. These qualities make them excellent candidates for several electronic applications, such as ballistic conduction, high current densities, low power consumption, outstanding single-photon capacity, and excellent nano-mechanical resonators. However, incorporating CNTs into specific micro- and nano-architectures and hybrid structures remains challenging. Developing fabrication and patterning technologies, involving CNTs, that can scale up while utilizing their exceptional properties has received significant attention in the last two decades. Various approaches have been investigated, including top-down and bottom-up methods, and new techniques have been used to achieve selective CNTs production through patterning. The continued developments of patterning technologies is critical for fully exploiting CNTs’ practical applicability. This mini-review looks at recent advances in fabrication and patterning of CNTs with micro- and nanoscale resolution, such as using pre-patterned substrates, dielectrophoresis, oxidative etching, and selective production and growth for CNTs, or direct printing of CNT-containing inks, etc. Article discusses advantages and limitations of various approaches for achieving accurate and scalable CNT patterning. Overcoming fabrication challenges will pave the way for a widespread use of CNTs in various applications including electronics, photonics, mechanical and biomedical devices and hybrid systems, etc. Nanotechnology ; Carbon nanotube ; Materials science ; Fabrication ; Electronics ; Dielectrophoresis ; Microfluidics ; Engineering ; Electrical engineering Carbon Nanotubes in Composites ; Neuroscience and Neural Engineering
Authors: Eli K. C. Moens | Yoshi W. Marien | Alessandro D. Trigilio | Kevin M. Van Geem | Paul Van Steenberge | Dagmar D’hooge
Source: Processes (article, 2023-05-26)
Field: Materials Science — Polymers and Plastics

Kinetic Monte Carlo Convergence Demands for Thermochemical Recycling Kinetics of Vinyl Polymers with Dominant Depropagation As societal interest in recycling of plastics increases, modeling thermochemical recycling of vinyl polymers, e.g., via pyrolysis or reactive extrusion, becomes increasingly important. A key aspect remains the reliability of the simulation results with fewer evaluation studies regarding convergence as in the polymerization or polymer reaction engineering field. Using the coupled matrix-based Monte Carlo (CMMC) framework, tracking the unzipping of individual chains according to a general intrinsic reaction scheme consisting of fission, β-scission, and termination, it is however illustrated that similar convergence demands as in polymerization benchmark studies can be employed, i.e., threshold values for the average relative error predictions on conversion and chain length averages can be maintained. For this illustration, three theoretical feedstocks are considered as generated from CMMC polymer synthesis simulations, allowing to study the effect of the initial chain length range and the number of defects on the convergence demands. It is shown that feedstocks with a broader chain length distribution and a long tail require a larger Monte Carlo simulation volume, and that the head–head effects play a key role in the type of degradation mechanism and overall degradation rate. A minimal number of chains around 5 × 105 is needed to properly reflect the degradation kinetics. A certain degree of noise can be allowed at the higher carbon-based conversions due to the inevitable decrease in number of chains. Monte Carlo method ; Polymer ; Kinetic Monte Carlo ; Polymerization ; Convergence (economics) ; Chemistry ; Thermodynamics ; Statistical physics ; Materials science ; Mathematics ; Physics ; Organic chemistry ; Statistics Polymer crystallization and properties ; Recycling and Waste Management Techniques ; Polymer Science and PVC
Authors: G. Shreeraj | Arkaprabha Giri | Abhijit Patra
Source: ChemNanoMat (article, 2023-10-24)
Field: Materials Science — Materials Chemistry

Pushing the Boundaries of Covalent Organic Frameworks through Postsynthetic Linker Exchange Abstract Covalent organic frameworks (COFs) are a fast‐developing family of porous organic materials that have received substantial research interest during the last two decades. Dynamic covalent chemistry (DCC) is the cornerstone of COF fabrication. DCC is a process that entails reversible bond breaking‐reforming under equilibrium to attain the thermodynamically most stable structure. Due to the reversible nature of the covalent linkages, the building blocks of pre‐synthesized COF or pre‐assembled chemical entities, like network polymers and supramolecular hosts, can be replaced postsynthetically under appropriate reaction conditions. The technique is known as postsynthetic linker exchange (PLE). PLE provides an easy way to introduce functional building blocks into the COF backbone and control its chemical and physical properties. In this article, we have highlighted the recent advancements (from 2017 to 2023) in the postsynthetic linker exchange strategy for constructing highly crystalline and porous COFs that are often unattainable via de novo fabrication. The mechanistic insights of the linker exchange process for transforming various parent entities, such as COFs, amorphous covalent organic networks, linear polymers, and molecular cages to daughter COFs, have been deliberated with fascinating examples. We have also outlined some future avenues for applying the PLE process for the large‐scale fabrication of highly crystalline COFs for real‐time applications. Covalent bond ; Linker ; Fabrication ; Nanotechnology ; Supramolecular chemistry ; Polymer ; Covalent organic framework ; Dynamic covalent chemistry ; Network covalent bonding ; Materials science ; Chemistry ; Polymer science ; Molecule ; Computer science ; Organic chemistry Covalent Organic Framework Applications ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Jing Jiang | Ruifang Zhang | Wenzhuo Wu
Source: Advanced Materials Technologies (article, 2023-07-26)
Field: Materials Science — Materials Chemistry

Wearable Sensors Based on Atomically Thin P‐Type Semiconductors Abstract 2D materials have exceptional physical and chemical characteristics, which makes them attractive for wearable technology. These characteristics include high carrier mobility, outstanding mechanical performance, abundant chemistry, and excellent electrostatic tunability. However, due to the high electron doping effect of interfacial charge impurities and intrinsic defects, most reported 2D materials are n‐type. Complementary electronic devices and high‐performance wearable sensors necessitate the development of p‐ type 2D semiconductors, which have superior electrocatalytic performance in oxidative processes compared to their n‐type counterparts. This review paper thoroughly accounts for recent advancements in 2D p‐ type semiconductor‐based wearable sensors, covering basic understandings, synthesis and fabrication, functional devices, and sensor performance insights. Finally, challenges and future opportunities for 2D p‐ type semiconductor‐based wearable sensors are discussed. Wearable computer ; Semiconductor ; Materials science ; Wearable technology ; Nanotechnology ; Doping ; Optoelectronics ; Fabrication ; Computer science ; Embedded system 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Ikechukwu C. Nwobodo | Hitler Louis | Tomsmith O. Unimuke | Onyinye J. Ikenyirimba | Anthony C. Iloanya | Gideon E. Mathias | Vincent N. Osabor | Eze Frank Ahuekwe | Adedapo S. Adeyinka
Source: ACS Omega (article, 2023-05-09)
Field: Materials Science — Materials Chemistry

Molecular Simulation of the Interaction of Diclofenac with Halogen (F, Cl, Br)-Encapsulated Ga<sub>12</sub>As<sub>12</sub> Nanoclusters Diclofenac is one of the most frequently consumed over-the-counter anti-inflammatory agents globally, and several reports have confirmed its global ubiquity in several environmental compartments. Therefore, the need to develop more efficient monitoring/sensing devices with high detection limits is still needed. Herein, quantum mechanical simulations using density functional theory (DFT) computations have been utilized to evaluate the nanosensing efficacy and probe the applicability of Ga<sub>12</sub>As<sub>12</sub> nanostructure and its engineered derivatives (halogen encapsulation F, Br, Cl) as efficient adsorbent/sensor materials for diclofenac. Based on the DFT computations, it was observed that diclofenac preferred to interact with the adsorbent material by assuming a flat orientation on the surface while interacting via its hydrogen atoms with the As atoms at the corner of the GaAs cage forming a polar covalent As-H bond. The adsorption energies were observed to be in the range of -17.26 to -24.79 kcal/mol and therefore suggested favorable adsorption with the surface. Nonetheless, considerable deformation was observed for the Br-encapsulated derivative, and therefore, its adsorption energy was observed to be positive. Additionally, encapsulation of the GaAs nanoclusters with halogens (F and Cl) enhanced the sensing attributes by causing a decrease in the energy gap of the nanocluster. And therefore, this suggests the feasibility of the studied materials as potentiometric sensor materials. These findings could offer some implications for the potential application of GaAs and their halogen-encapsulated derivatives for electronic technological applications. Nanoclusters ; Adsorption ; Halogen ; Hydrogen bond ; Materials science ; Density functional theory ; Nanostructure ; Covalent bond ; Halogen bond ; Supramolecular chemistry ; Nanotechnology ; Potentiometric titration ; Chemical physics ; Computational chemistry ; Physical chemistry ; Chemistry ; Molecule ; Organic chemistry ZnO doping and properties ; Quantum Dots Synthesis And Properties ; nanoparticles nucleation surface interactions
Authors: Don McTaggart | Jack D. Sundberg | Lauren M. McRae | Scott C. Warren
Source: Scientific Data (article, 2023-02-11)
Field: Chemistry — Inorganic Chemistry

Assessing ternary materials for fluoride-ion batteries Abstract Although lithium-ion batteries have transformed energy storage, there is a need to develop battery technologies with improved performance. Fluoride-ion batteries (FIBs) may be promising alternatives in part due to their high theoretical energy density and natural elemental abundance. However, electrode materials for FIBs, particularly cathodes, have not been systematically evaluated, limiting rapid progress. Here, we evaluate ternary fluorides from the Materials Project crystal structure database to identify promising cathode materials for FIBs. Structures are further assessed based on stability and whether fluorination/defluorination occurs without unwanted disproportionation reactions. Properties are presented for pairs of fluorinated/defluorinated materials including theoretical energy densities, cost approximations, and bandgaps. We aim to supply a dataset for extracting property and structural trends of ternary fluoride materials that may aid in the discovery of next-generation battery materials. Ternary operation ; Fluoride ; Battery (electricity) ; Materials science ; Limiting ; Lithium (medication) ; Cathode ; Ion ; Energy density ; Disproportionation ; Inorganic chemistry ; Computer science ; Chemistry ; Engineering physics ; Physical chemistry ; Thermodynamics ; Catalysis ; Organic chemistry ; Physics Inorganic Fluorides and Related Compounds ; Inorganic Chemistry and Materials ; Machine Learning in Materials Science
Authors: Noemi Carosella | Kelly P. Brock | Barbara Zambelli | Francesco Musiani | Chris Sander | Stefano Ciurli
Source: Frontiers in Chemical Biology (article, 2023-10-11)
Field: Materials Science — Materials Chemistry

Functional contacts for activation of urease from Helicobacter pylori: an integrated approach using evolutionary couplings, in-cell enzymatic assays, and computational docking Introduction: Urease is an enzyme exploited by many virulent bacteria and fungi to infect the host and exert their virulence. The Gram-negative bacterium Helicobacter pylori relies on the activity of urease to infect the highly acidic human stomach. The activity of urease depends on the presence of a catalytic site containing two Ni(II) ions. In vivo , urease is initially synthesized as an inactive apo-enzyme and requires a post-translational activation process that involves the incorporation of the metal ions into its buried active site. In H. pylori , as well as in other bacteria, this activation process is mediated by four accessory proteins, named UreD, UreF, UreG, and UreE. Targeting the interactions between urease chaperones could potentially inhibit the activation of urease through blocking the Ni(II) ions incorporation, providing a route for the development of antimicrobial strategies against ureolytic pathogens. Methods: In this paper, an evolutionary couplings (EC) approach was adopted to determine the interaction surface between urease and UreD, the first protein that binds the enzyme, preparing it for the subsequent activation steps. Site-directed mutagenesis and an in-cell assay were used to detect urease activity in recombinant bacteria expressing the mutated operon. The obtained data were used to drive a protein-protein docking computational approach. Results and Discussion: The EC prediction retrieved ten pairs of residues lying at the interface between UreD and the urease subunit UreB, likely involved in contacts essential to build the protein complex. These contacts were largely confirmed experimentally, leading to the obtainment of a model for the urease-UreD complex that agrees well with the recently reported experimental cryo-EM structure. This work represents a proof of concept for the calculation of reliable models of protein interaction surfaces in the absence of experimental structures of critical assemblies. Urease ; Docking (animal) ; Enzyme ; Helicobacter pylori ; Bacteria ; Virulence ; Operon ; Chemistry ; Biochemistry ; Active site ; Mutagenesis ; Virulence factor ; Microbiology ; Protein subunit ; Biology ; Escherichia coli ; Mutant ; Genetics ; Gene Enzyme Structure and Function ; Microbial Applications in Construction Materials ; Biochemical and Molecular Research
Authors: Hajar Khaliliyan | Justine Lin | Paul Jusner | Sonja Schiehser | Markus Bacher | Mirjana Kostić | Thomas Rosenau | Antje Potthast | Stefan Böhmdorfer
Source: Carbohydrate Polymers (article, 2023-11-17)
Field: Materials Science — Biomaterials

Profiling of historical rag papers by their non-cellulosic polysaccharide composition Hemicellulose and pectin are noteworthy components of historical European rag papers, and have not been studied in detail so far. Rag papers were made from used textiles, and fiber-based utilities, such as ropes and bags. These had been prepared until the mid-19<sup>th</sup> century from plant-based fibers. Their polysaccharide composition could relate to their condition and history. This information can be expected to hold importance for the preservation and conservation of historical objects. We investigated a collection of rag papers of different age for their composition of non-cellulosic polysaccharides, and compared the findings with modern rag papers and wood pulps. Furthermore, a non-destructive determination of the hemicellulose and pectin content by near-infrared spectroscopy was developed. Historical rag papers had a lower hemicellulose/pectin content than pulps; the fractions of rhamnose, galactose, and arabinose were higher, while xylose was lower. In modern rag papers, xylose tended to be at the higher end of the range, which suggests a degradation of hemicelluloses/pectin over time or a change in raw materials and manufacturing. Rag papers also showed higher crystallinity than wood pulp papers. These findings provide insights into rag paper characteristics and offer potential classification methods. Hemicellulose ; Pectin ; Xylose ; Polysaccharide ; Cellulosic ethanol ; Arabinose ; Cellulose ; Pulp (tooth) ; Crystallinity ; Pulp and paper industry ; Chemistry ; Polymer science ; Food science ; Botany ; Biology ; Organic chemistry ; Engineering Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Postharvest Quality and Shelf Life Management
Authors: Nida Nur Erdoğan | Aziz Barış Başyiğit
Source: DergiPark (Istanbul University) (article, 2023-06-05)
Field: Materials Science — Materials Chemistry

AN APPROACH ON DETERMINING MICRO-STRAIN AND CRYSTALLITE SIZE VALUES OF THERMAL SPRAY BARRIER COATED INCONEL 601 SUPER ALLOY Iron-based, nickel-based, and cobalt-based superalloys are the three types of superalloys utilized in high-temperature applications. Inconel 601 is a nickel-based superalloy that&#039;s used especially in aerospace, heat treatment, and gas turbine engine applications. In this study, thermal barrier coating (TBC) was applied approximately at 100, 200 and 300 μm ceramic top coating thicknesses and X-Ray Diffraction (XRD) analyzes were performed. NiCrAlY metallic powder was used for bond coating and 8% YSZ ceramic powder was used for ceramic top coating. Crystallite sizes and micro-strain values were calculated with the Scherrer Equation, Williamson-Hall method and Modified Scherrer (Monshi-Scherrer) equation of the compounds obtained at the peak points in XRD analysis. Inconel ; Materials science ; Crystallite ; Alloy ; Metallurgy ; Thermal barrier coating ; Strain (injury) ; Thermal spraying ; Composite material ; Coating Metal Alloys Wear and Properties ; Aluminum Alloy Microstructure Properties ; High-Temperature Coating Behaviors
Authors: Madhan Muthu Ganesh K. | G. Rajeshkumar | P. Ravikumar
Source: Polymer Composites (article, 2023-09-06)
Field: Materials Science — Polymers and Plastics

Effect of hybridization on mechanical and water absorption properties of short palmyra palm leaf stalk/carbon fibers reinforced polyester composites Abstract Recently, there has been interest in the development of hybrid composites for diverse industrial applications. In this aspect, this paper explores the mechanical (tensile, flexural, impact, and dynamic mechanical analysis) and water (distilled and seawater) absorption properties of palmyra palm leaf stalk/carbon fiber‐based composites. Hybrid composites with various reinforcement weight ratios were manufactured for the experiment employing the compression molding procedure. To analyze the hybridization effect, composites with a single reinforcement were also produced and evaluated. The results demonstrated that adding carbon fiber to palmyra fiber in the matrix enhances the composites' overall mechanical properties. Field emission scanning electron microscope (FESEM) was used to assess the broken surface of mechanically tested composites to better comprehend the failure causes. The findings of the moisture absorption test have shown that using carbon fiber in composites reduces moisture absorption due to their hydrophobic behavior. In addition, the specimens dipped in seawater absorbed more water due to the higher pH value of seawater and gained more weight due to salt deposition. The results of this study indicate that the hybrid composite formulation P25C75 exhibits a balance between its mechanical properties and environmental resilience, making it a possible lightweight material for structural applications. Highlights Various properties of palmyra palm/carbon hybrid composites were investigated. Addition of carbon fibers to palmyra palm composites enhanced their properties. Hybrid composites exhibit better‐damping property. Performance, environmental effect, and cost are balanced in hybrid composites. Materials science ; Composite material ; Absorption of water ; Ultimate tensile strength ; Composite number ; Compression molding ; Flexural strength ; Fiber ; Distilled water ; Natural fiber ; Mold Natural Fiber Reinforced Composites ; Bamboo properties and applications ; Electrospun Nanofibers in Biomedical Applications