jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sylvian Cadars | Olivier Masson | Jean-Philippe Laval | Firas Shuaib | Andrea Piarristeguy | Gaëlle Delaizir | Assil Bouzid
Source: Physical Chemistry Chemical Physics (article, 2024-12-10)
Field: Materials Science — Materials Chemistry

Insights into the structural complexity and local disorder of crystalline AsTe<sub>3</sub> from semi-automated first-principles modelling A semi-automated workflow relying on atomic-scale modelling is introduced to explore and understand the yet-unsolved structure of the crystalline AsTe<sub>3</sub> material, recently obtained from crystallization of the parent AsTe<sub>3</sub> glass, which shows promising properties for thermoelectric applications. The seemingly complex crystal structure of AsTe<sub>3</sub> is investigated with density functional theory, from the stand point of As/Te disorder, in a structural template derived from elemental-Te (Te<sub>el</sub>), following experimental findings from combined X-ray total scattering and diffraction. Our workflow includes a combinatorial structure generation step followed by successive structure selection and relaxation steps with progressively-increasing accuracy levels and a multi-criterion evaluation procedure. A small set of high quality models with common structural features emerge, all consisting of intergrowth domains typically below 1 nm in thickness and with the local compositions and structures of Te<sub>el</sub> and α-As<sub>2</sub>Te<sub>3</sub>, but with different thicknesses and relative arrangements, which points to the presence of such defects in crystalline AsTe<sub>3</sub>. While predictions of the electronic bandgaps are in excellent agreement with the experimental value for our best models, we find that some of these defects may be associated with the locally-increased density of states around the Fermi level, potentially contributing to the overall electronic conductivity, which, along with intrinsic structural complexity, is among the key features of the reported outstanding thermoelectric properties of this compound. Structural complexity ; Statistical physics ; Computer science ; Physics ; Artificial intelligence Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Phase-change materials and chalcogenides
Authors: Н. А. Погорелова | Ilya Digel
Source: BIO Web of Conferences (article, 2024-01-01)
Field: Materials Science — Biomaterials

Expression of genes involved in the biosynthesis of bacterial cellulose by symbiotic culture of Medusomyces gisevii, depending on the available carbon source Scientific and practical interest in the design of symbiotic cultures is determined by their potential for use in biotechnological processes for the production of a wide range of biogenic molecules. We have determined the expression levels of genes involved in the biosynthesis of cellulose by the symbiotic culture Medusomyces gisevii that had been statically grown either on glucose or sucrose or fructose, considered as three most economically justified carbon sources. 16S ribosomal RNA was used as a reference gene. The PCR primers used were bcsA1, bcsA2, bcsA3, bcsA4, bcsB, DGC, PDE, UDP GT. Overall higher gene expression levels were observed when cultivating a symbiotic culture of Medusomyces gisevi on glucose or sucrose substrates compared with fructose. Furthermore, the expression of these genes in the synthesized BC gel films is significantly higher compared to that in the bacterial culture medium. Bacterial cellulose ; Biosynthesis ; Carbon source ; Cellulose ; Gene ; Carbon fibers ; Microbiological culture ; Gene expression ; Chemistry ; Expression (computer science) ; Bacteria ; Microbiology ; Biology ; Biochemistry ; Cell biology ; Computational biology ; Genetics ; Computer science Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Enzyme Production and Characterization
Authors: Talem Rebeda Roy | Shourya Dutta‐Gupta | Balaji V. S. Iyer
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Deformation induced evolution of plasmonic responses in polymer grafted nanoparticle thin films Multi-functional nanoparticle thin films are being used in various applications ranging from biosensing to photo-voltaics. In this study, we integrate two different numerical approaches to understand the interplay between the mechanical deformation and optical response of polymer grafted plasmonic nanoparticle (PGPN) arrays. Using numerical simulations we examine the deformation of thin films formed by end-functionalised polymer grafted nanoparticles subject to uniaxial elongation. The induced deformation causes the particles in the thin film network to rearrange their positions by two different mechanisms <i>viz.</i> sliding and packing. In sliding, the particles move in the direction of induced deformation. On the other hand, in packing, the particles move in a direction normal to that of the induced deformation. By employing a Green's tensor formulation in polarizable backgrounds for evaluating the optical response of the nanoparticle network, we calculate the evolution of the plasmonic response of the structure as a function of strain. The results indicate that the evolution of plasmonic response closely follows the deformation. In particular, we show that the onset of relative electric field enhancement of the optical response occurs when there is significant rearrangement of the constituent PGPNs in the array. Furthermore, we show that depending on the local packing/sliding and the polarization of the incident light there can be both enhancement and suppression of the SERS response. Materials science ; Nanoparticle ; Deformation (meteorology) ; Plasmon ; Polymer ; Thin film ; Plasmonic nanoparticles ; Composite material ; Nanotechnology ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Nonlinear Optical Materials Studies ; Plasmonic and Surface Plasmon Research
Authors: Yoon-Hee Kim | Hye-Seong Cho | Kwanghee Yoo | Kyeong-Min Ham | Homan Kang | Xuan‐Hung Pham | Bong‐Hyun Jun
Source: International Journal of Molecular Sciences (article, 2024-01-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Throughput Synthesis of Nanogap-Rich Gold Nanoshells Using Dual-Channel Infusion System Gold nanoshells have been actively applied in industries beyond the research stage because of their unique optical properties. Although numerous methods have been reported for gold nanoshell synthesis, the labor-intensive and time-consuming production process is an issue that must be overcome to meet industrial demands. To resolve this, we report a high-throughput synthesis method for nanogap-rich gold nanoshells based on a core silica support (denoted as SiO<sub>2</sub>@Au NS), affording a 50-fold increase in scale by combining it with a dual-channel infusion pump system. By continuously dropping the reactant solution through the pump, nanoshells with closely packed Au nanoparticles were prepared without interparticle aggregation. The thickness of the gold nanoshells was precisely controlled at 2.3-17.2 nm by regulating the volume of the reactant solution added dropwise. Depending on the shell thickness, the plasmonic characteristics of SiO<sub>2</sub>@Au NS prepared by the proposed method could be tuned. Moreover, SiO<sub>2</sub>@Au NS exhibited surface-enhanced Raman scattering activity comparable to that of gold nanoshells prepared by a previously reported low-throughput method at the same reactant ratio. The results indicate that the proposed high-throughput synthesis method involving the use of a dual-channel infusion system will contribute to improving the productivity of SiO<sub>2</sub>@Au NS with tunable plasmonic characteristics. Nanoshell ; Throughput ; Nanotechnology ; Dual (grammatical number) ; Materials science ; Chemistry ; Computer science ; Nanoparticle ; Telecommunications Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Laser-Ablation Synthesis of Nanoparticles
Authors: Simone Prili | Valeria Bragaglia | Vara Prasad Jonnalagadda | Jesse Luchtenveld | F. Arciprete | Bart J. Kooi | Abu Sebastian | Syed Ghazi Sarwat
Source: arXiv (Cornell University) (preprint, 2024-11-28)
Field: Materials Science — Materials Chemistry

Understanding the Growth and Properties of Sputter-Deposited Phase-Change Superlattice Films Highly textured chalcogenide films have recently gained significant interest for phase-change memory applications. Several reports have highlighted that programming efficiency improves in devices featuring superlattice stacks, such as Ge2Sb2Te5/Sb2Te3. However, to be technologically relevant, these films must be deposited on foundry-scale wafers using processes compatible with back end of the line (BEOL) integration and complementary metal-oxide-semiconductor (CMOS) technology, such as, for example, sputter deposition. In this work, we present our observations on the influence of temperature, pressure, and seeding layer parameters on the sputter growth processes of superlattice films. By measuring various material properties, we construct a pseudo-phase diagram to illustrate the growth of both individual and superlattice films with different periodicities on technologically relevant substrates, namely SiO2 and carbon. These results provide important insights into the structure, intermixing and electro-optical properties of superlattice films, Superlattice ; Materials science ; Sputtering ; Phase change ; Sputter deposition ; Phase (matter) ; Optoelectronics ; Thin film ; Engineering physics ; Nanotechnology ; Chemistry ; Physics Phase-change materials and chalcogenides
Authors: El Tayeb Bentria | Prathamesh M. Shenai | Stefano Sanvito | Heesoo Park | Laurent Karim Béland | Nicholas Laycock | Fedwa El‐Mellouhi
Source: npj Materials Degradation (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

Computational demystification of iron carbonyls formation under syngas environment Abstract Iron pentacarbonyl (IPC) gas forms upon the reaction of carbon monoxide with Fe containing metallic surfaces under gas reforming conditions. IPC formation can sometimes reach alarming levels that cause metal loss, pipeline thinning corrosion, catalyst poisoning, and contamination of sensitive industrial equipment. In this work, we demystify using multiscale computational modeling the mechanism of Iron pentacarbonyl formation: Density functional theory (DFT) is used to explore various catalytic reactions that involve a Fe adatom reacting with adsorbed carbon monoxide. Our calculated carbonyls desorption barriers on a perfect and clean Fe surface are too high to allow the carbonyls to form then desorb at temperatures &lt;500 K at the rates reported experimentally. Most importantly, our calculations indicate that a high CO surface coverage, in addition to the presence of Fe adatoms, favors carbonyl formation and its desorption towards the flowing gas medium. Using insights extracted from ab initio molecular dynamics simulations, we propose that the most plausible IPC formation mechanism consists of: (1) on surface reactions of adsorbed CO molecules with an Fe adatom to form iron tricarbonyl (Fe(CO) 3 * ) molecules; (2) an adsorbate assisted movement of iron tricarbonyl on top of the CO adlayer; and (3) the interaction of iron tricarbonyl with CO molecules from the gaseous medium eventually leading to iron adatom removal as Fe(CO) 5 gas. Syngas ; Chemistry ; Computer science ; Organic chemistry ; Catalysis Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Tamás Pálla | Béla Noszál | Arash Mirzahosseini
Source: Antioxidants (article, 2024-08-29)
Field: Chemistry — Organic Chemistry

Prediction of Antioxidant Capacity of Thiolate–Disulfide Systems Using Species-Specific Basicity Values The principal reactions that maintain redox homeostasis in living systems are the deprotonation of thiols, followed by the oxidative conversion of the produced thiolates into disulfides, which thus reduce the harmful oxidizing agents. The various biological thiols have different molecule-specific propensities to carry on the co-dependent deprotonation and redox processes. This study utilizes the known correlation between thiolate basicities and oxidizabilities, to quantify antioxidant or reducing capacities and pH-dependences of thiol-disulfide antioxidant systems, as a tool to find adequate molecules against oxidative stress. Chemistry ; Disulfide bond ; Antioxidant capacity ; Antioxidant ; Biochemistry Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Thermal and Kinetic Analysis
Authors: Omayra Ferreiro | Rodrigo Mallorquín | Jorge Rodas | Violeta Vargas | Aida Flecha | José Roberto Vega‐Baudrit | Shirley Duarte | Juan Daniel Rivaldi
Source: Preprints.org (preprint, 2024-03-07)
Field: Materials Science — Polymers and Plastics

Advanced Extraction and Comprehensive Characterization of Sustainable Textile Fibers from Mango (&lt;i&gt;Mangifera indica L.&lt;/i&gt;) Waste The global textile sector, pivotal to economic development, significantly contributes to environmental degradation, prompting a shift towards sustainable raw material sources. Embracing circular economy principles, this industry is exploring the valorization of agricultural by-products. This study introduces an innovative approach to repurposing mango waste into valuable textile fibers, a byproduct of the fruit processing industry, predominantly generated during juice and jam production. The focus is on the lignocellulosic constituents of mango waste, specifically the peel, seed, and fibrous material, traditionally considered as refuse. Previous research has predominantly utilized mango peel in pectin extraction for food applications, whereas the potential of seed and fibrous content remains underexplored. This investigation endeavors to transform these fibrous by-products into high-value materials suitable for textile manufacturing. The process involved washing, drying, and comprehensive physicochemical characterization of mango fibers, emphasizing lignin quantification, revealing a composition of 12.2% lignin. An experimental design was employed to elucidate the impact of variables such as liquid-to-solid ratio, reaction duration, and sodium hydroxide concentration on lignin dissolution through alkaline hydrolysis. Optimal conditions&amp;mdash;10% NaOH concentration, 30 mL/g liquid-to-solid ratio over six hours&amp;mdash;achieved an 83% reduction in lignin content. The resulting fibers exhibited properties akin to conventional natural fibers, including a favorable aspect ratio indicative of their suitability for textile applications. A subsequent softening process using propylene glycol enhanced the fibers' spinability, producing a durable, textured fabric ideal for eco-conscious fashion applications, including bags, footwear, and accessories. This research demonstrates the feasibility of converting mango waste into a textile-worthy material and underscores the importance of waste revalorization in promoting sustainability within the circular economy framework. Mangifera ; Textile ; Characterization (materials science) ; Extraction (chemistry) ; Pulp and paper industry ; Business ; Waste management ; Engineering ; Chemistry ; Horticulture ; Geography ; Materials science ; Nanotechnology ; Archaeology ; Chromatography ; Biology Natural Fiber Reinforced Composites ; Textile materials and evaluations ; Consumer Packaging Perceptions and Trends
Authors: Alexandre Dieulesaint | Odette Chaix‐Pluchery | Matthieu Weber | Fabrice Donatini | A. Lacoste | Vincent Consonni | Eirini Sarigiannidou
Source: Nanomaterials (article, 2024-07-19)
Field: Materials Science — Materials Chemistry

Tunable Hydrogen-Related Defects in ZnO Nanowires Using Oxygen Plasma Treatment by Ion Energy Adjustment The chemical bath deposition (CBD) process enables the deposition of ZnO nanowires (NWs) on various substrates with customizable morphology. However, the hydrogen-rich CBD environment introduces numerous hydrogen-related defects, unintentionally doping the ZnO NWs and increasing their electrical conductivity. The oxygen-based plasma treatment can modify the nature and amount of these defects, potentially tailoring the ZnO NW properties for specific applications. This study examines the impact of the average ion energy on the formation of oxygen vacancies (V<sub>O</sub>) and hydrogen-related defects in ZnO NWs exposed to low-pressure oxygen plasma. Using X-ray photoelectron spectroscopy (XPS), 5 K cathodoluminescence (5K CL), and Raman spectroscopy, a comprehensive understanding of the effect of the oxygen ion energy on the formation of defects and defect complexes was established. A series of associative and dissociative reactions indicated that controlling plasma process parameters, particularly ion energy, is crucial. The XPS data suggested that increasing the ion energy could enhance Fermi level pinning by increasing the amount of V<sub>O</sub> and favoring the hydroxyl group adsorption, expanding the depletion region of charge carriers. The 5K CL and Raman spectroscopy further demonstrated the potential to adjust the ZnO NW physical properties by varying the oxygen ion energy, affecting various donor- and acceptor-type defect complexes. This study highlights the ability to tune the ZnO NW properties at low temperature by modifying plasma process parameters, offering new possibilities for a wide variety of nanoscale engineering devices fabricated on flexible and/or transparent substrates. Materials science ; Nanowire ; Hydrogen ; Oxygen ; Ion ; Plasma ; Doping ; Deposition (geology) ; Chemical engineering ; Nanotechnology ; Conductivity ; Optoelectronics ; Chemistry ; Physical chemistry ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: Jingwei Wu | Behnam Pourdeyhimi | Alexander L. Yarin
Source: Journal of Applied Physics (article, 2024-02-27)
Field: Materials Science — Biomaterials

Adaptable intelligent filters based on nanotextured nonwoven membranes containing water-insoluble hydrogels The work demonstrates, for the first time, thermo-responsive, water-insoluble, hydrogel-based, nano-fibrous filter media comprised of copolymers of N-isopropylacrylamide (NIPAM) and methyl methacrylate formed by electrospinning. Moreover, a comprehensive novel physical explanation of all aspects responsible for the physical mechanisms resulting in the thermo-responsive regulation of the water flow rate and an enhanced interception of nanoparticles by such filter membranes is given. They are the wettable-non-wettable transition, pore, and fiber-size changes, as well as a diminishing filter thickness at the lower critical solution temperature (LCST) of the copolymers developed here, which interplay with a significant reduction in the water viscosity with temperature. Poly(N-isopropylacrylamide) (PNIPAM) hydrogel is an attractive material because of its thermo-responsive properties. Its wettability changes with water temperature. This characteristic holds great promise for the development of advanced filter media and related responsive materials. In this study, PNIPAM hydrogels were designed and transformed into filter membranes for applications in water filtration in biomedical and other related systems. These thermo-responsive filter membranes offer the potential for enhanced filtration efficiency, selectivity, and the overall system performance. Here, two different procedures were adopted to form water-insoluble thermo-responsive filter media based on PNIPAM hydrogels. The PNIPAM-based hydrogels were electrospun, resulting in the formation of thermo-responsive water-insoluble nanofiber membranes. These membranes underwent a series of comprehensive experiments to assess their performance and characteristics, including mass loss, water droplets for the wettability assessment, filtration tests, shrinkage measurements, and microscopic observations. These diverse experiments yield a full understanding of the PNIPAM-based nanofiber membranes’ properties and their potential applications. Membrane ; Lower critical solution temperature ; Self-healing hydrogels ; Materials science ; Filtration (mathematics) ; Chemical engineering ; Electrospinning ; Wetting ; Nanofiber ; Polymer chemistry ; Copolymer ; Polymer ; Nanotechnology ; Composite material ; Chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Andrew J. Clark | Nyle Owen Saul Jones | Abdulrahman Alhathir
Source: Polymer Chemistry (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

The synthesis of polyisoxazoles incorporating fatty acids Biobased polyisoxazoles prepared from nitrile- N -oxides and renewable fatty acid derivatives give mixtures of linear, cyclic, cross-linked or furoxan incorporated materials, ( T g = −1.1 to 62.0 °C), depending upon the substrate and conditions. Nitrile ; Furoxan ; Chemistry ; Substrate (aquarium) ; Fatty acid ; Organic chemistry ; Nitric oxide ; Biology Synthesis and properties of polymers ; Click Chemistry and Applications ; Chemical Synthesis and Reactions
Authors: Frances Towers Tompkins | Lewis G. Parker | Richard M. Fogarty | Jake M. Seymour | Ekaterina Gousseva | David C. Grinter | Robert G. Palgrave | Christopher D. Smith | Roger A. Bennett | Richard P. Matthews | Kevin R. J. Lovelock
Source: Chemical Communications (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Controlling and predicting alkyl-onium electronic structure X-ray photoelectron spectroscopy (XPS) and <i>ab initio</i> calculations show that fully alkylated onium cation electronic structure can be tuned using both the alkyl chains and the central onium atom. The key for tuning the central onium atom is methyl <i>versus</i> longer alkyl chains, allowing selection of the optimum cation for a wide range of applications, including catalysis and biocides. X-ray photoelectron spectroscopy ; Alkyl ; Onium ; Electronic structure ; Chemistry ; Spectroscopy ; Chemical physics ; Materials science ; Computational chemistry ; Organic chemistry ; Chemical engineering ; Physics ; Ion ; Engineering Antimicrobial agents and applications ; Ionic liquids properties and applications ; Inorganic and Organometallic Chemistry