jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Péter Kalmár | Ferenc Hegedűs | Dániel Nagy | Levente Sándor | Kálmán Klapcsik
Source: Ultrasonics Sonochemistry (article, 2023-08-03)
Field: Materials Science — Materials Chemistry

Memory-friendly fixed-point iteration method for nonlinear surface mode oscillations of acoustically driven bubbles: from the perspective of high-performance GPU programming A fixed-point iteration technique is presented to handle the implicit nature of the governing equations of nonlinear surface mode oscillations of acoustically excited microbubbles. The model is adopted from the theoretical work of Shaw [1], where the dynamics of the mean bubble radius and the surface modes are bi-directionally coupled via nonlinear terms. The model comprises a set of second-order ordinary differential equations. It extends the classic Keller-Miksis equation and the linearized dynamical equations for each surface mode. Only the implicit parts (containing the second derivatives) are reevaluated during the iteration process. The performance of the technique is tested at various parameter combinations. The majority of the test cases needs only a single reevaluation to achieve 10<sup>-9</sup> error. Although the arithmetic operation count is higher than the Gauss elimination, due to its memory-friendly matrix-free nature, it is a viable alternative for high-performance GPU computations of massive parameter studies. Nonlinear system ; Computation ; Mode (computer interface) ; Mathematics ; Mathematical analysis ; Surface (topology) ; Differential equation ; Applied mathematics ; Fixed point ; Ordinary differential equation ; Physics ; Computer science ; Algorithm ; Geometry ; Quantum mechanics Ultrasound and Cavitation Phenomena ; Lattice Boltzmann Simulation Studies ; Fluid Dynamics and Turbulent Flows
Authors: Andrea Speltini | Giancarla Alberti | Riccardo Rovida | Chiara Milanese | Giulia De Soricellis | Francesca Rinaldi | Gabriella Massolini | Angelo Gallo | Enrica Calleri
Source: International Journal of Environmental Research and Public Health (article, 2023-03-10)
Field: Chemistry — Analytical Chemistry

Synthesis, Characterization and Application of a MIP-polyHIPE for Selective Extraction of Angiotensin II Receptor Antagonists Residues in Natural Waters Polymers via high internal phase emulsion (polyHIPEs) were molecularly imprinted with Irbesartan, an antihypertensive drug belonging to the class of angiotensin II receptor antagonists (sartan drugs), chosen for the proof-of-concept extraction of hazardous emerging contaminants from water. Different analyte-functional monomer molar ratios (1:100, 1:30 and 1:15) were investigated, and the MIP polyHIPEs have been characterized, parallel to the not imprinted polymer (NIP), by batch sorption experiments. The material with the highest template-functional monomer ratio was the best for Irbesartan removal, showing a sorption capacity fivefold higher than the NIP. Regarding the adsorption kinetics, the analyte-sorbent equilibrium was reached after about 3 h, and the film diffusion model best fitted the kinetic profile. Selectivity was further demonstrated by testing Losartan, another sartan drug, observing a fourfold lower sorption capacity, but still higher than that of NIP. The polymers were also synthesized in cartridges for solid-phase extraction (SPE), which was helpful for evaluating the breakthrough curves and performing pre-concentrations. These have been done in tap and river water samples (100-250 mL, 15-500 µg L<sup>-1</sup> Irbesartan), obtaining quantitative sorption/desorption on the MIP-polyHIPE (RSD < 14%, <i>n</i> = 3). The NIP provided a recovery of just around 30%, evidence of partial uptake of the target from water. Sorption ; Sorbent ; Molecularly imprinted polymer ; Chromatography ; Chemistry ; Solid phase extraction ; NIP ; Extraction (chemistry) ; Desorption ; Analyte ; Adsorption ; Selectivity ; Materials science ; Organic chemistry Analytical chemistry methods development ; Forensic Toxicology and Drug Analysis ; Pickering emulsions and particle stabilization
Authors: Evan Kim | S. V. Dordevic
Source: Journal of Physics Condensed Matter (article, 2023-09-27)
Field: Materials Science — Materials Chemistry

ScGAN: a generative adversarial network to predict hypothetical superconductors Despite having been discovered more than three decades ago, high temperature superconductors (HTSs) lack both an explanation for their mechanisms and a systematic way to search for them. To aid this search, this project proposes ScGAN, a generative adversarial network (GAN) to efficiently predict new superconductors. ScGAN was trained on compounds in Open Quantum Materials Database and then transfer learned onto the SuperCon database or a subset of it. Once trained, the GAN was used to predict superconducting candidates, and approximately 70% of them were determined to be superconducting by a classification model-a 23-fold increase in discovery rate compared to manual search methods. Furthermore, more than 99% of predictions were novel materials, demonstrating that ScGAN was able to potentially predict completely new superconductors, including several promising HTS candidates. This project presents a novel, efficient way to search for new superconductors, which may be used in technological applications or provide insight into the unsolved problem of high temperature superconductivity. Superconductivity ; Generative grammar ; Computer science ; Generative adversarial network ; Adversarial system ; Artificial intelligence ; Physics ; Deep learning ; Condensed matter physics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Topic Modeling
Authors: Boyan Guo | Li Deng | Hongtao Zhang
Source: Optics Express (article, 2023-05-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Non-local generative machine learning-based inverse design for scattering properties Metamaterials are created by arranging small scatterers in a regular array throughout a space to manipulate electromagnetic waves. However, current design methods view metasurfaces as independent meta-atoms, which limits the range of geometrical structures and materials used, and prevents the generation of arbitrary electric field distributions. To address this issue, we propose an inverse design method based on generative adversarial networks (GANs), which includes both a forward model and an inverse algorithm. The forward model utilizes dyadic Green's function to interpret the expression of non-local response, realizing the mapping from scattering properties to generated electric fields. The inverse algorithm innovatively transforms the scattering properties and electric fields into images and generates datasets with methods in computer vision (CV), proposing an architecture of GAN with ResBlock to achieve the design for the target electric field pattern. Our algorithm improves upon traditional methods, as it achieves greater time efficiency and generates higher quality electric fields. From a metamaterial perspective, our method can find optimal scattering properties for specific generated electric fields. Training results and extensive experiments demonstrate the algorithm's validity. Electric field ; Metamaterial ; Computer science ; Scattering ; Inverse scattering problem ; Inverse problem ; Inverse ; Algorithm ; Field (mathematics) ; Optics ; Physics ; Mathematics ; Mathematical analysis ; Geometry Metamaterials and Metasurfaces Applications ; Animal Vocal Communication and Behavior ; Antenna Design and Analysis
Authors: Pengfei Chu | Hu Liu | Kaiyong Cai | Yunduo Liu | Ying Li | Yue Wang | Shengping Wang | Shouying Huang | Xinbin Ma
Source: Chemical Engineering Science (article, 2023-03-06)
Field: Chemistry — Inorganic Chemistry

Influence of pseudoboehmite on the performance of shaped mordenite catalyst for dimethyl ether carbonylation Mordenite ; Dimethyl ether ; Catalysis ; Peptization ; Chemical engineering ; Carbonylation ; Zeolite ; Chemistry ; Syngas ; Materials science ; Diffusion ; Organic chemistry ; Carbon monoxide ; Thermodynamics Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis and Oxidation Reactions
Authors: Xuejun Cheng | Yingming Pu | Songtao Ye | Xiao Xiao | Xin Zhang | Hongyu Chen
Source: Advanced Materials (article, 2023-09-29)
Field: Materials Science — Materials Chemistry

Measuring Solvent Exchange in Silica Nanoparticles with Rotor‐Based Fluorophore Measuring the diffusivity of molecules is the first step toward understanding their dependence and controlling diffusion, but the challenge increases with the decrease of molecular size, particularly for non-fluorescent and non-reactive molecules such as solvents. Here, the capability to monitor the solvent exchange process within the micropores of silica with millisecond time resolution is demonstrated, by simply embedding a rotor-based fluorophore (thioflavin T) in colloidal silica nanoparticles. Basically, the silica provides an extreme case of viscous microenvironment, which is affected by the polarity of the solvents. The fluorescence intensity traces can be well fitted to the Fickian diffusion model, allowing analytical solution of the diffusion process, and revealing the diffusion coefficients. The validation experiments, involving the water-to-ethanol and ethanol-to-water solvent exchange, the comparison of different drying conditions, and the variation in the degree of cross-linking in silica, confirmed the effectiveness and sensitivity of this method for characterizing diffusion in silica micropores. This work focuses on the method development of measuring diffusivity and the high temporal resolution in tracking solvent exchange dynamics over a short distance (within 165 nm) opens enormous possibilities for further studies. Fluorophore ; Materials science ; Thermal diffusivity ; Diffusion ; Solvent ; Nanoparticle ; Fluorescence ; Rotational diffusion ; Molecule ; Chemical physics ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Thermodynamics ; Optics Mesoporous Materials and Catalysis ; Surfactants and Colloidal Systems ; Analytical Chemistry and Chromatography
Authors: Sergio David García Schejtman | Pablo A. Mercadal | Matías L. Picchio | Alicia V. Veglia | Eduardo A. Coronado
Source: ACS Applied Nano Materials (article, 2023-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Biphasic Approach for the Synthesis of Au Nanoparticles via Diffusional Release of Gallic Acid from Supramolecular Hydrogels to Aqueous Solutions: Implications for Biomedical Applications Owing to the unique optical and chemical properties of plasmonic nanoparticles, new synthetic approaches for their fabrication are constantly being developed to control their size, shape, colloidal stability, and surface functionalization. This work presents a biphasic method based on the controlled release of a reducing agent from a supramolecular polymer hydrogel to produce gold nanoparticles (Au NPs). Specifically, Au NPs are obtained by gallic acid (GA) diffusion from a poly(vinyl alcohol) (PVA)/GA hydrogel to a Au3+ solution using the reducing properties of polyphenols. The formation process of Au NPs is investigated under different conditions, such as changing the PVA/GA stochiometric ratio and Au3+ concentration. It is demonstrated that a subtle change in the conditions leads to different Au NPs sizes and morphologies. Au NPs of small size can be obtained (<20 nm) using this method, in contrast with Au NPs produced by simply mixing GA with Au3+ at any GA/Au3+ concentration ratio. For instance, when 5 wt % GA in the PVA-GA hydrogels in combination with 0.25 mM Au3+ solution is used, spherical and highly monodispersed (7 ± 2 nm) GA-functionalized Au NP colloidal dispersions can be obtained, giving a suitable substrate for biomedical applications. The results are rationalized in terms of different standard diffusional models, morphological characterization of the PVA-GA hydrogels, and UV–vis spectroscopy in combination with electrodynamic simulations. Vinyl alcohol ; Self-healing hydrogels ; Nanoparticle ; Materials science ; Chemical engineering ; Aqueous solution ; Colloid ; Gallic acid ; Colloidal gold ; Surface modification ; Diffusion ; Supramolecular chemistry ; Polymer ; Nanotechnology ; Dispersity ; Fabrication ; Polymer chemistry ; Chemistry ; Organic chemistry ; Molecule ; Composite material Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Nanoparticle-Based Drug Delivery
Authors: Antonio Baldanza | Cosimo Brondi | Valerio Loianno | Giuseppe Mensitieri | Giuseppe Scherillo
Source: Polymer (article, 2023-12-19)
Field: Materials Science — Polymers and Plastics

Modelling relative humidity and temperature effects on CO2 gas transport in polyetherimide Polyetherimide ; Relative humidity ; Materials science ; Humidity ; Environmental science ; Thermodynamics ; Composite material ; Polymer ; Physics Polymer Foaming and Composites ; Membrane Separation and Gas Transport ; Polymer crystallization and properties
Authors: Ning Yu | Hui Jiang | Zhengwei Luo | Wenhua Geng | Jianliang Zhu
Source: Polymers (article, 2023-05-10)
Field: Materials Science — Biomaterials

Boron Adsorption Using NMDG-Modified Polypropylene Melt-Blown Fibers Induced by Ultraviolet Grafting Boron is in high demand in many sectors, yet there are significant flaws in current boron resource utilization. This study describes the synthesis of a boron adsorbent based on polypropylene (PP) melt-blown fiber using ultraviolet (UV)-induced grafting of Glycidyl methacrylate (GMA) onto PP melt-blown fiber, followed by an epoxy ring-opening reaction with <i>N</i>-methyl-<i>D</i>-glucosamine (NMDG). Using single-factor studies, grafting conditions such as the GMA concentration, benzophenone dose, and grafting duration were optimized. Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), X-ray diffraction (XRD), and water contact angle were used to characterize the produced adsorbent (PP-g-GMA-NMDG). The PP-g-GMA-NMDG adsorption process was examined by fitting the data with different adsorption settings and models. The results demonstrated that the adsorption process was compatible with the pseudo-second-order model and the Langmuir model; however, the internal diffusion model suggested that the process was impacted by both extra- and intra-membrane diffusion. According to thermodynamic simulations, the adsorption process was exothermic. At pH 6, the greatest saturation adsorption capacity to boron was 41.65 mg·g<sup>-1</sup> for PP-g-GMA-NMDG. The PP-g-GMA-NMDG preparation process is a feasible and environmentally friendly route, and the prepared PP-g-GMA-NMDG has the advantages of high adsorption capacity, outstanding selectivity, good reproducibility, and easy recovery when compared to similar adsorbents, indicating that the reported adsorbent is promising for boron separation from water. Adsorption ; Glycidyl methacrylate ; Thermogravimetric analysis ; Materials science ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Chemistry ; Composite material ; Polymerization ; Polymer Electrospun Nanofibers in Biomedical Applications ; Membrane Separation Technologies ; Plant Micronutrient Interactions and Effects
Authors: Vladimir Kulagin | Yu. Gasparyan
Source: Journal of Nuclear Materials (article, 2023-09-25)
Field: Materials Science — Materials Chemistry

Effect of material properties on the laser-induced desorption of hydrogen from tungsten One of the priority tasks for sustainable operations of future fusion devices is the systematic control of hydrogen isotope content in plasma-facing components. A remote non-damaging analysis of the gas content can be realised by applying laser-induced desorption (LID). LID is based on local heating of the studied surface, followed by the detection of desorbed particles. Interpretation of the LID measurements relies on the definition of effective desorption region from which particles are being released. This region strongly depends on the properties of a laser pulse, an analysed material, and defect centres containing hydrogen isotopes. To investigate the role of these properties on LID, a series of numerical simulation was conducted for the case of hydrogen release from a 10 μm tungsten layer, initiated under nanosecond , microsecond , and millisecond heat loads . The simulations were performed using a common reaction-diffusion model with sequentially varied tungsten thermal conductivity , detrapping energy of hydrogen from traps, concentration of hydrogen traps, and their initial filling ratio. Additionally, the Soret effect was considered in order to estimate its impact on the LID efficiency. Findings reveal that the peak surface temperature reached during heating can characterise the LID efficiency under a particular heat pulse. The LID efficiency dependence on the peak surface temperature weakly varies with material thermal properties , but can alter with the change of trap parameters. The detrapping energy of hydrogen from traps considerably influences the desorption efficiency, while concentration and the initial filling ratio of traps have a moderate effect. The Soret effect is shown to noticeably affect the LID efficiency per a laser pulse only at near-melting temperatures of tungsten. Finally, results demonstrate that the highest desorption efficiency from thick layers can be reached using laser pulses with millisecond duration regardless of surface effects, when the release under short-term pulses can be limited by them. • Effect of material properties on the laser-induced desorption of H from W is analysed. • Measuring of the peak surface temperature may help to reduce the post-processing uncertainty related to material properties. • Surface processes can limit the H release under nanosecond/microsecond laser pulses. • Laser-induced desorption under microsecond heat loads is mainly governed by bulk processes. Tungsten ; Hydrogen ; Desorption ; Thermal conductivity ; Analytical Chemistry (journal) ; Laser ; Microsecond ; Materials science ; Fusion power ; Thermal desorption ; Chemistry ; Atomic physics ; Plasma ; Composite material ; Adsorption ; Optics ; Nuclear physics Fusion materials and technologies ; Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Barbora Kamenická | Tomáš Weidlich | Miloslav Pouzar
Source: Water (article, 2023-09-06)
Field: Chemistry — Analytical Chemistry

Sorption of Halogenated Anti-Inflammatory Pharmaceuticals from Polluted Aqueous Streams on Activated Carbon: Lifetime Extension of Sorbent Caused by Benzalkonium Chloride Action The enhancement of the adsorption capacity of activated carbon (AC) using benzalkonium chloride (BAC) within the adsorption of halogenated pharmaceuticals flufenamic acid (flufa) and diclofenac (dcf) was investigated in this study. An adsorption kinetic study was performed to evaluate the adsorption mechanisms. The adsorption mechanism of both drugs on granulated AC as well as saturated AC activated by BAC can be evaluated via pseudo-second kinetic order. The equilibrium adsorption capacity of spent granulated AC in co-action with BAC (qflufa = 195.5 mg g−1 and qdcf = 199.5 mg g−1) reached the adsorption capacity of virgin granulated AC (qflufa = 203.9 mg g−1 and qdcf = 200.7 mg g−1). Finally, batch and column arrangements were compared in an effort to possible practical application of exhausted AC in co-action with BAC. In both column and batch experiments, adsorption capacities of spent granulated AC for flufa increased using BAC by 170.4 mg g−1 and 560.4 mg g−1, respectively. The proposed mechanism of adsorption enhancement is the formation of less polar ion pairs and its better affinity to the non-polar AC surface. The drug concentrations were determined using the voltammetric method on carbon paste electrodes. The formation of ion pairs has been studied by the H1 NMR technique, and solubility in water of drugs and respective ion pairs were investigated using octan-1-ol/water coefficients (POW). Adsorption ; Chemistry ; Activated carbon ; Benzalkonium chloride ; Sorption ; Chromatography ; Aqueous solution ; Sorbent ; Nuclear chemistry ; Organic chemistry Analytical chemistry methods development ; Environmental Chemistry and Analysis ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Mostafa Mohamed | Taha M. Elmorsi | Hanan M. Abdelbary
Source: Al-Azhar Bulletin of Science (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Adsorption of Anionic Dyes using Sr-Doped ZnO Nanoparticles: Nonlinear Kinetics and Isotherm Studies Using a co-precipitation process, sr-doped ZnO was prepared and demonstrated to be effective in the removal of anionic congo red dye, since its surface positive charge was increased to 17.3 mV. To investigate the surface morphology and physicochemical characteristics of Sr-doped ZnO, FTIR spectroscopy, scanning electron microscopy (SEM), elemental analysis, and point of zero charges (pHPZC) were employed. We conducted batch adsorption experiments to investigate the effects of contact time (180 minutes), pH (3.5–11), adsorbent dosage (0.5–3.0 g L−1), and temperature (288–328 K). The kinetic study was modeled using several equations, including pseudo-firstorder (PFO), pseudo-second-order (PSO), Elovich, and intra-particle diffusion (IPD). For the purpose of describing the adsorption isotherm, Langmuir, Freundlich, and Temkin models were used. A pseudo-second-order model suggests that the adsorption process is chemisorption, which is further confirmed by the Langmuir isotherm model. The maximum capacity ( ) of Sr-doped ZnO for removing CR dye was 71.83 mg/g. At natural pH, the % removal rate of CR dye increased from 13% for pure ZnO (p-ZnO) to 82% for Sr-doped ZnO, where the change in pH significantly increased the removal rate from 7.7% at pH 11 to 92.0% at pH 3.5. The thermodynamic parameters measured at 288, 298, 318, and 328K indicate that the CR dye adsorption occurs spontaneously and endothermically. A significant role is also played by electrostatic interactions in the adsorption of anionic CR dye onto the positive surface of ZnO doped with Sr. This research study highlights the increased surface positivity of Sr-doped ZnO achieved through Sr ion doping. This resulted in a strong attraction to anionic dye molecules like Congo red dye. These findings collectively contribute to advancing the understanding of material-dye interactions and have potential implications for various applications in wastewater treatment and environmental remediation. Adsorption ; Freundlich equation ; Point of zero charge ; Langmuir adsorption model ; Langmuir ; Congo red ; Surface charge ; Chemistry ; Chemisorption ; Scanning electron microscope ; Nuclear chemistry ; Doping ; Analytical Chemistry (journal) ; Inorganic chemistry ; Materials science ; Physical chemistry ; Chromatography Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Vincent Bernardin | Laurent Vanoye | Camila Rivera‐Cárcamo | Philippe Serp | Alain Favre‐Réguillon | Régis Philippe
Source: Catalysis Today (article, 2023-05-17)
Field: Chemistry — Organic Chemistry

Acetophenone hydrogenation and consecutive hydrogenolysis with Pd/CNT catalysts: Highlighting the synergy between single atoms and nanoparticles by kinetic modeling Hydrogenolysis ; Ethylbenzene ; Palladium ; Acetophenone ; Catalysis ; Chemistry ; Transition metal ; Nanomaterial-based catalyst ; Nanoparticle ; Heterogeneous catalysis ; Combinatorial chemistry ; Organic chemistry ; Materials science ; Nanotechnology Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis ; Catalysis for Biomass Conversion