jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Can LIU | Bang Lu | Hiroko Ariga-Miwa | Shohei OGURA | T. Ozawa | Katsuyuki Fukutani | Min Gao | Jun-ya Hasegawa | Ken-ichi Shimizu | Kiyotaka Asakura | Satoru Takakusagi
Source: Institutional Repositories DataBase (IRDB) (article, 2023-08-16)
Field: Materials Science — Materials Chemistry

Dynamic Behavior of Intermediate Adsorbates to Control Activity and Product Selectivity in Heterogeneous Catalysis : Methanol Decomposition on Pt/TiO2(110) Dynamic behavior of intermediate adsorbates, such as diffusion, spillover, and reverse spillover, has a strong influence on the catalytic performance in oxide-supported metal catalysts. However, it is challenging to elucidate how the intermediate adsorbates move on the catalyst surface and find active sites to give the corresponding products. In this study, the effect of the dynamic behavior of methoxy intermediate on methanol decomposition on a Pt/TiO2(110) surface has been clarified by combination of scanning tunneling microscopy (STM), temperature-programmed desorption (TPD), and density functional theory (DFT) calculations. The methoxy intermediates were formed by the dissociative adsorption of methanol molecules on Pt nanoparticles at room temperature followed by spillover to the TiO2(110) support surface. TPD results showed that the methoxy intermediates were thermally decomposed at >350 K on the Pt sites to produce CO (dehydrogenation) and CH4 (C-O bond scission). A decrease of the Pt nanoparticle density lowered the activity for the decomposition reaction and increased the selectivity toward CH4, which indicates that the reaction is controlled by diffusion and reverse spillover of the methoxy intermediates. Time-lapse STM imaging and DFT calculations revealed that the methoxy intermediates migrate on the five-fold coordinated Ti (Ti-5c) sites along the [001] or [1 (1) over bar 0] direction with the aid of hydrogen adatoms bonded to the bridging oxygens (O-br) and can move over the entire surface to seek and find active Pt sites. This work offers an in-depth understanding of the important role of intermediate adsorbate migration in the control of the catalytic performance in oxide-supported metal catalysts. Catalysis ; Hydrogen spillover ; Reaction intermediate ; Density functional theory ; Adsorption ; Methanol ; Selectivity ; Heterogeneous catalysis ; Scanning tunneling microscope Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Manuel Rivas | Manuel Reina
Source: Symmetry (article, 2023-12-31)
Field: Chemistry — Organic Chemistry

Effect of Calcium and Fullerene Symmetry Spatial Minimization on Angiogenesis The topological partition theory states that icosahedral group affine extensions (fullerenes symmetry) are the most effective way to energetically optimize the surface covering. In recent decades, potential applications of fullerene symmetry have emerged in the major fields of biology, like enzyme inhibition and antiviral therapy. This research suggests a novel perspective to interpret the underlying spatial organization of cell populations in tissues from the polyhedral graph theory. We adopted this theoretical framework to study HUVEC cell in vitro angiogenesis assays on Matrigel. This work underscores the importance of extracellular Ca2+ gradients, both from conditioned BJ and pretreated HUVEC cells, in angiogenesis fullerene-rule spatial minimization. Angiogenesis ; Fullerene ; Symmetry (geometry) ; Matrigel ; Chemistry ; Biophysics ; Physics ; Biology ; Mathematics ; Geometry ; Cancer research ; Quantum mechanics Fullerene Chemistry and Applications ; Computational Drug Discovery Methods ; Photochromic and Fluorescence Chemistry
Authors: André R. Fajardo | Robson S. Oliboni | Carlos E. C. Magalhães | Maria G. M. Chaves | Francisco H. A. Rodrigues
Source: Research Square (preprint, 2023-08-17)
Field: Materials Science — Biomaterials

Systematic evaluation of cellulose nanowhiskers effect on the Pb(II) adsorption by superabsorbent hydrogels nanocomposites: An experimental and theoretical study Abstract The incorporation of cellulose nanowhiskers (CNWs) in superabsorbent hydrogels of starch grafted with poly(acrylic acid) (ST-g-PAAc) is proposed as a strategy to obtain adsorbent materials with superior performance for Pb(II) removal. The functionalized surface of CNWs provides additional interaction sites, contributing to the high adsorption capacity (935.8 mg/g) of the composite hydrogel. The presence of CNWs also minimizes the effects of temperature and competition with other ions, making the adsorption process more stable and efficient. Density functional theory (DFT) calculations revealed that the hydroxyl groups of CNWs play a crucial role in providing additional binding energies (approximately 30 kcal/mol) for the Pb(II) ions, favoring the spontaneity and kinetics of the adsorption process. The adsorption process on the CNWs-containing hydrogel involves chemisorption and intra-particle diffusion, indicating multiple steps occurring during the adsorption of Pb(II) ions. Also, the CNWs-containing hydrogel demonstrates excellent reusability, showing minimal loss of adsorption capacity after consecutive reuses. This characteristic makes the composite highly attractive for practical applications in real-world scenarios. In short, the systematic evaluation of different experimental conditions has confirmed the superior adsorption performance of the composite hydrogel and gives light on the role of CNWs as a valuable nanofiller to enhance the adsorption properties of these materials. Adsorption ; Chemical engineering ; Self-healing hydrogels ; Nanocomposite ; Nanoporous ; Cellulose ; Materials science ; Composite number ; Nanocellulose ; Silanization ; Acrylic acid ; Chemisorption ; Diffusion ; Chemistry ; Nanotechnology ; Polymer chemistry ; Composite material ; Organic chemistry ; Polymer ; Copolymer Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Hydrogels: synthesis, properties, applications
Authors: Ruqaiya Al‐Abri | Nawal Al‐Amairi | Conor Byrne | Sudhakar Sivakumar | Alex S. Walton | Martin Magnusson | Patrick Parkinson
Source: arXiv (Cornell University) (preprint, 2023-01-25)
Field: Materials Science — Materials Chemistry

Sub-Picosecond Carrier Dynamics Explored using Automated High-Throughput Studies of Doping Inhomogeneity within a Bayesian Framework Bottom-up production of semiconductor nanomaterials is often accompanied by inhomogeneity resulting in a spread in electronic properties which may be influenced by the nanoparticle geometry, crystal quality, stoichiometry or doping. Using photoluminescence spectroscopy of a population of more than 20,000 individual Zn-doped GaAs nanowires, we reveal inhomogeneity in, and correlation between doping and nanowire diameter by use of a Bayesian statistical approach. Recombination of hot-carriers is shown to be responsible for the photoluminescence lineshape; by exploiting lifetime variation across the population, we reveal hot-carrier dynamics at the sub-picosecond timescale showing interband electronic dynamics. High-throughput spectroscopy together with a Bayesian approach are shown to provide unique insight in an inhomogeneous nanomaterial population, and can reveal electronic dynamics otherwise requiring complex pump-probe experiments in highly non-equilibrium conditions. Picosecond ; Photoluminescence ; Materials science ; Doping ; Nanomaterials ; Population ; Spectroscopy ; Chemical physics ; Optoelectronics ; Nanotechnology ; Chemistry ; Physics ; Optics Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; Machine Learning in Materials Science
Authors: Christian G. Bustillos | Mihail Bora | Gabriella King | Sarah M. Matt | Carol Haertling | Wyatt L. Du Frane
Source: Packaging Technology and Science (article, 2023-01-18)
Field: Materials Science — Materials Chemistry

Moisture ingress in commercial steel drums: Water content determination, diffusion modelling and predicted permeation rates Abstract Commercial steel drums underpin the global economy, playing a pivotal role in the storage and transportation of critical materials. Transported and stored materials, such as food, chemical and nuclear waste, can be sensitive to ambient conditions, particularly moisture that can enhance negative effects such as corrosion and material degradation. Although international standards and regulations are in place for the qualification of steel drums, there are no current testing requirements, established limits or boundaries for the permeation of moisture into the drums during transportation or storage. This work aims to provide insights into the moisture ingress over time into properly sealed steel drums and provides estimated moisture ingress rates over time through extrapolation. Water vapour transmission rate (WVTR) measurements through the gasket material at 10–40°C were 0.11–2.1 g/m 2 /day resulting in a permeation activation energy of 30.2 kJ/mol. Water sorption measurements and Karl Fischer titration (KFT) on ethylene propylene diene monomer (EPDM) gasket material revealed a decrease in equilibrium moisture saturation with increasing temperature. KFT measurements also revealed the presence of moisture within the adhesive and drum wall after exposure to ambient conditions. KFT and Fourier transform infrared spectroscopy (FTIR) show that moisture will desorb from the EPDM and drum wall after exposure to desiccating conditions, although a minimal amount of moisture will remain present. When sealed to the manufacturer's recommendations, the steel drums are effective in minimizing moisture ingress. In sealed empty drums, moisture ingress rates for 19‐L drums were 0.4–1.5 mg/day at 25°C 15% relative humidity (RH) and increased to 7.1–8.8 mg/day at 40°C 90% RH, and moisture ingress rates for 210‐L drums were 2.5 and 3.5 mg/day at field deployment conditions of 15.5°C 51.5% RH and 23°C 40% RH, respectively. Moisture ; Water content ; Materials science ; Permeation ; Sorption ; Composite material ; Waste management ; Chemistry ; Geotechnical engineering High voltage insulation and dielectric phenomena ; Concrete Corrosion and Durability ; Corrosion Behavior and Inhibition
Authors: Fatemeh Kiani | Alan R. Bowman | Milad Sabzehparvar | Omer Can Karaman | Ravishankar Sundararaman | Giulia Tagliabue
Source: arXiv (Cornell University) (preprint, 2023-07-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interfacial Hot Carrier Collection Controls Plasmonic Chemistry Harnessing non-equilibrium hot carriers from plasmonic metal nanostructures constitutes a vibrant research field. It promises to enable control of activity and selectivity of photochemical reactions, especially for solar fuel generation. However, a comprehensive understanding of the interplay of plasmonic hot carrier-driven processes in metal/semiconducting heterostructures has remained elusive. In this work, we reveal the complex interdependence between plasmon excitation, hot carrier generation, transport and interfacial collection in plasmonic photocatalytic devices, uniquely determining the charge injection efficiencies at the solid/solid and solid/liquid interfaces. Interestingly, by measuring the internal quantum efficiency of ultrathin (14 to 33 nm) single-crystalline plasmonic gold (Au) nanoantenna arrays on titanium dioxide substrates, we find that the performance of the device is governed by hot hole collection at the metal/electrolyte interface. In particular, by combining a solid- and liquid-state experimental approach with ab initio simulations, we show a more efficient collection of high-energy d-band holes traveling in [111] orientation, resulting in a stronger oxidation reaction at the {111} surfaces of the nanoantenna. These results thus establish new guidelines for the design and optimization of plasmonic photocatalytic systems and optoelectronic devices. Plasmon ; Heterojunction ; Materials science ; Charge carrier ; Semiconductor ; Photocatalysis ; Optoelectronics ; Nanotechnology ; Ab initio ; Chemistry ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Solar-Powered Water Purification Methods
Authors: Okechukwu Paul Nsude | Kingsley John Orie | Elechi Owhoeke
Source: Research Square (preprint, 2023-03-08)
Field: Materials Science — Biomaterials

Characterization of Celluloic-Based Polymer of Pentaclethra macrophylla Benth Pod (PMBP) and its Copper(II) ion Adsorption Performance Abstract The interest in cellulosic-based polymer materials is rapidly growing, both in industrial and basic research applications. This is based on its availability, renewability, low density, cheapness, biodegradability, and satisfactory mechanical properties. The research reports on the characterization of cellulosic-based polymers and copper (II) ion removal via Pentaclethra macrophylla Benth Pod (PMBP). Cellulose was successfully isolated from PMBP biomass via delignification and bleaching. X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier Transform Infrared Spectrometry (FTIR), thermal gravimetric analysis (TGA), and deformation gravimetric analysis (DGA) were used to characterise the raw and isolated cellulose. The adsorbents were further characterized using adsorption isotherms, kinetics, and thermodynamic models. The isolated cellulose has better thermal stability, crystallinity, and porosity than the raw cellulose. The removal of the matrix material (most hemicelluloses and almost all the lignin) led to an increase in the crystallinity, morphology, and maintenance of the thermal stability of the cellulosic-based polymer. The functional group elucidation showed that both raw and isolated contained cellulose, hemicelluloses, and lignin. The kinetic investigation was fitted with a pseudo second-order model. Thermodynamic parameters affirmed that the evacuation of Cu(II)ions was plausible, unconstrained, and exothermic in nature. The adsorption isotherm, kinetics, and thermodynamic studies show that both raw and cellulosic-based polymers can serve as Cu(II) ion removers, with a preference for cellulosic-based polymers. It therefore implies that cellulosic-based polymers obtained from PMBP could be used for copper (II) ion removal in water and industrial waste. Cellulose ; Crystallinity ; Thermogravimetric analysis ; Cellulosic ethanol ; Adsorption ; Chemical engineering ; Thermal stability ; Polymer ; Materials science ; Fourier transform infrared spectroscopy ; Biosorption ; Lignin ; Chemistry ; Nuclear chemistry ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Digital Image Processing Techniques
Authors: Levi D. Palmer | Wonseok Lee | Chung‐Li Dong | Ru‐Shi Liu | Nianqiang Wu | Scott K. Cushing
Source: arXiv (Cornell University) (preprint, 2023-08-30)
Field: Materials Science — Surfaces, Coatings and Films

Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts using Photomodulated X-ray Absorption Spectroscopy Most photocatalytic and photovoltaic devices operate under broadband, constant illumination. Electron and hole dynamics in these devices, however, are usually measured using ultrafast pulsed lasers in a narrow wavelength range. In this work, we prove that steady-state, photomodulated X-ray spectra from a non-time-resolved synchrotron beamline can be used to estimate electron and hole distributions. A set of plasmonic metal core-shell nanoparticles is designed to systematically isolate photothermal, hot electron, and thermalized electron-hole pairs in a TiO2 shell. Steady-state changes in the Ti L2,3 edge are measured with and without continuous-wave illumination of the nanoparticle's localized surface plasmon resonance. Ab initio excited-state X-ray theory developed for transient X-ray measurements is then applied to model the experimental spectra in an attempt to extract the resultant steady-state carrier distributions. The results suggest that, within error, the quasi-equilibrium carrier distribution can be determined even from relatively noisy data with mixed excited-state phenomena. Plasmon ; Materials science ; Excited state ; Spectroscopy ; Electron ; Ultrafast laser spectroscopy ; Absorption (acoustics) ; Atomic physics ; Molecular physics ; Laser ; Optics ; Optoelectronics ; Physics Electron and X-Ray Spectroscopy Techniques ; Advanced Chemical Physics Studies ; Ga2O3 and related materials
Authors: Ramonna I. Kosheleva | Thodoris D. Karapantsios | Margaritis Kostoglou | Athanasios C. Mitrοpoulos
Source: Research Square (preprint, 2023-08-24)
Field: Chemistry — Inorganic Chemistry

The effect of rotation on gas storage in nanoporous materials Abstract Nanoporous materials offer a promising solution for gas storage applications in various scientific and engineering domains. However, several crucial challenges need to be addressed, including adsorptive capacity, rapid loading, and controlled gas delivery. A potential approach to tackle these issues is through rotation-based methods. In this study, we investigate the impact of rotation on CO 2 adsorption using activated carbon, both at the early and late stages of the adsorption process. Towards this direction, three sets of experiments were conducted; i) adsorption isotherm with rotation at each gas loading, ii) adsorption kinetics with multiple rotation performed in sequence 15 min after CO 2 introduction and iii) adsorption kinetics with a single rotation after 40 h of adsorption and repetition after another 20 h. For the first two cases the comparison was performed by respective measurements without rotation while for the last case, results were compared to theoretical pseudo first order kinetic curve. Our findings demonstrate that rotation enhances the adsorptive capacity by an impressive 54%, accelerates kinetics by a factor of 3.25, and enables controllable gas delivery by adjusting the angular velocity. These results highlight rotation as a promising technique to optimize gas storage in nanoporous materials, facilitating advancements in numerous scientific and engineering applications. Nanoporous ; Adsorption ; Rotation (mathematics) ; Kinetics ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Computer science ; Physics ; Physical chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Truc T. Ngo | Jae D. Kim
Source: Pharmaceutics (article, 2023-04-21)
Field: Materials Science — Polymers and Plastics

Controlled Release of Flurbiprofen from 3D-Printed and Supercritical Carbon Dioxide Processed Methacrylate-Based Polymer The ability to engineer and predict drug release behavior during treatment is critical to the design and implementation of effective drug delivery systems. In this study, a drug delivery system consisting of a methacrylate-based polymer and flurbiprofen was studied, and its release profile in a controlled phosphate-buffered saline solution was characterized. The polymer, which was 3D printed and processed in supercritical carbon dioxide under different temperature and pressure settings, showed sustained drug release over a prolonged period. A computer algorithm was used to determine the drug release time duration before reaching steady state and the maximum drug release at steady state. Several empirical models were applied to fit the release kinetic data to gain information about the drug release mechanism. The diffusion coefficients for each system were also estimated using Fick's law. Based on the results, the influence of supercritical carbon dioxide processing conditions on the diffusion behavior is interpreted, providing insights into the effective and tunable design of drug delivery systems for targeted treatment specifications. Supercritical carbon dioxide ; Methacrylate ; Flurbiprofen ; Supercritical fluid ; Polymer ; Carbon dioxide ; Chemical engineering ; Materials science ; Chemistry ; Composite material ; Organic chemistry ; Copolymer Polymer Foaming and Composites ; Injection Molding Process and Properties ; Carbon dioxide utilization in catalysis
Authors: Kiran Vaddi | Karen Li | Lilo D. Pozzo
Source: ChemRxiv (preprint, 2023-05-22)
Field: Materials Science — Materials Chemistry

Metric geometry tools for automatic structure phase mapgeneration Extracting a phase map that provides a hierarchical summary of high-throughput experiments is a long-standing bottleneck for the modern goal of achieving automation and acceleration in material discovery. A phase map that underpins the inherent properties of materials is typically denoted using a composition-structure map but can be extended to other relevant parameters such as synthesis. This paper describes a computational statistical tool to efficiently obtain a phase map from multi-scale experimental measurement profiles obtained from high-throughput measurements. We motivate the construction of a phase map as the problem of learning the underlying metric geometry defined by a set of templates in infinite-dimensional function spaces. We provide a statistical analysis tool to obtain a phase map as an asymptotic of the diffusion of resulting distance functions on the composition. Using examples from small-angle X-ray scattering experiments of polymer blend systems, we show that learned metric geometry can efficiently differentiate ordered phase regions with shifted, missing, and broad Bragg peaks along with features related to non-Bragg behavior of soft-matter systems. The metric geometry allows us to define a shape distance between scattering profiles invariant to phase-independent transformations thus valuable for obtaining a phase map. We also apply the methodology to benchmark experimental diffraction data to showcase potential utility and broad applicability. Metric (unit) ; Algorithm ; Computer science ; Geometry ; Mathematics ; Engineering Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; X-ray Diffraction in Crystallography
Authors: He Shen | Yan Li
Source: IntechOpen eBooks (review, 2023-10-09)
Field: Materials Science — Surfaces, Coatings and Films

A Brief Review of Blade Surface Icing Adhesive Theories for Wind Turbines In cold and humid areas, ice easily accumulates on the blade surface of the wind turbine. The icing on the blade surface causes the power efficiency of wind turbines to decline, even leading to safety accidents. In order to research and develop efficient anti-icing and de-icing technologies, exploring the adhesive properties between ice and the blade surface is necessary. Therefore, in this paper, the main theories of the icing adhesive mechanism have been briefly summarized, including mechanical, electronic, and wetting theories, from the aspechts of theory and experimental research, which can provide a reference for researching icing mechanisms and the development of anti-icing and de-icing technologies for wind turbines. Icing ; Wind power ; Turbine blade ; Blade (archaeology) ; Marine engineering ; Wetting ; Icing conditions ; Environmental science ; Wind tunnel ; Turbine ; Engineering ; Mechanical engineering ; Aerospace engineering ; Forensic engineering ; Meteorology ; Electrical engineering ; Physics Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Adhesion, Friction, and Surface Interactions