jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Juan Carlos Bravo | Joan Josep Sirvent-Verdú | José Carlos García-Vázquez | Andrés Pérez-Bernabeu | Jaume Colomina-Martínez | Roberto Fernández | Andrés Márquez | Sergi Gallego
Source: Journal of the European Optical Society Rapid Publications (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis of the recording of Fibonacci lenses on photopolymers with 3-D diffusion model In this work a three-dimensional diffusion model is used to model photopolymers as a recording media. This model allows us to predict the properties of the Diffractive Optical Elements (DOEs) once we recorded into the photopolymer. This model had never been tested with more complex elements, such as multifocal diffractive lenses, as presented in the following in this work. In addition, the model includes; the estimation of the refractive index modulation, the low-pass filtering effect due to the experimental optical setup, and the evolution of the transverse intensity distribution. In this way, the selection of the appropriate material characteristics depending on the intended DOE application is made possible. Specifically, an acrylamide-based PVA/AA photopolymer is simulated using the proposed model. Moreover, coverplating and index matching systems are considered together to avoid the effects of thickness variation. Furthermore, in order to compare their properties using the proposed model, we focus on Fibonacci lenses (FL), a type of bifocal lenses. This allows us to evaluate the dependence of the focii intensity on the polymerisation rate, the diffusivity parameter, low-pass filtering effect and the use of the index matching system for these lenses. This enables us to know the recording parameters in order to produce this type of multifocal diffractive lenses with higher quality and precision. Optics ; Refractive index ; Diffusion ; Materials science ; Thermal diffusivity ; Photopolymer ; Microlens ; Intensity (physics) ; Lens (geology) ; Focus (optics) ; Computer science ; Physics ; Polymerization ; Polymer Liquid Crystal Research Advancements ; Phase-change materials and chalcogenides ; Photonic Crystals and Applications
Authors: Muhammad Saqib Elahi | Muhammad Babar Taj | Afaf Almasoudi | Doaa F. Baamer | Reema H. Aldahiri | Eman Aldosari | Omar M. Ali | Sadia Aroob | Heba Alshater
Source: ChemistrySelect (article, 2024-10-01)
Field: Materials Science — Materials Chemistry

Biogenic Synthesis of Cr‐Doped NiO/Clay Composite for Improved Dye Removal and CO <sub>2</sub> Capture Studies Abstract The current work was designed to eliminate reactive yellow 18 dye (RY‐18) via adsorption from water, and CO 2 from the gas stream, using the tragacanth gum‐based Cr doped NiO N.P.s/Clay (GCNC) composite. The one‐pot synthesis approach was used to produce the adsorbent, and physical and chemical properties were assessed using techniques like XRD, FTIR, UV‐visible spectroscopy, SEM, DLS, Zeta Potential, and adsorption–desorption isotherm. The GCNC composite demonstrated an impressive adsorption potential and percentage removal of 398 mg/g and 91.28%, respectively. Temkin and intraparticle diffusion models with R 2 values of 0.98401 and 0.99918 were the most effective at fitting the experimental adsorption model. The thermodynamics parameters, including the change in enthalpy ( H ), entropy ( S ), and Gibbs free energy ( G ), demonstrated the endothermic and spontaneous nature of the adsorption process. A positive H value indicates an endothermic process, while a negative G value indicates a spontaneous process. According to the isotherms fitting model, the capacity for adsorbing CO 2 at 25 °C and 1 atm was 4.8 mmol/g. The significant correlation between the slope in the log‐linear plot of the isosteric heat of adsorption and CO 2 adsorption performance indicates that the isosteric heat of adsorption can be used as a predictive tool for CO 2 adsorption performance. These significant results underscore the potential of the GCNC composite to revolutionize the water treatment field and CO 2 capture, offering hope for a more sustainable and cleaner future. Non-blocking I/O ; Composite number ; Doping ; Materials science ; Chemical engineering ; Nuclear chemistry ; Chemistry ; Composite material ; Optoelectronics ; Organic chemistry ; Catalysis Catalytic Processes in Materials Science ; Magnesium Oxide Properties and Applications ; Pigment Synthesis and Properties
Authors: Anton Pfannstiel | Mirco Imlau | Marco Bazzan | Laura Vittadello
Source: Scientific Reports (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

Defect related anomalous mobility of small polarons in dielectric oxides at the example of congruent lithium niobate Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occurs by elementary hops among the material lattice sites. In order to compute macroscopic transport parameters such as charge mobility, normal (i.e. Fickian) diffusion laws are generally assumed. In this paper we show that when defect states able to trap the polarons for long times are considered, significant deviations from the normal diffusion behaviour arise. As an example of this behavior, we consider here the case of lithium niobate (LN). This can be considered as a prototypical system, having a rich landscape of interacting polaron types and for which a significant wealth of information is available in literature. Our analysis considers the case of a stoichiometric, defect-free lithium niobate containing a certain concentration of small electron polarons hopping on regular Nb sites, and compares it to the material in congruent composition, which is generally found in real-life applications and which is characterized by a large concentration of antisite Nb<sub>Li</sub> defects. While in the first case the charge carriers are free polarons hopping on a regular Nb sublattice, in the second case a fraction of polarons is trapped on antisite defects. Thus, in the congruent material, a range of different hopping possibilities arises, depending on the type of starting and destination sites. We develop a formalism encompassing all these microscopic processes in the framework of a switching diffusion model which can be well approximated by a mobile-immobile transport model providing explicit expressions for the polaron mobility. Finally, starting from the Marcus-Holstein's model for the polaron hopping frequency we verify by means of a Monte Carlo approach the diffusion/mobility of the different polarons species showing that, while free polarons obey the laws for normal diffusion as expected, bound polarons follow an anomalous diffusion behaviour and that in the case of the congruent crystal where mixed free and bound polaron transport is involved, our expressions indeed provide a satisfactory description. Polaron ; Condensed matter physics ; Lithium niobate ; Dielectric ; Charge carrier ; Fick's laws of diffusion ; Materials science ; Lattice (music) ; Diffusion ; Electron ; Physics ; Chemistry ; Quantum mechanics ; Optoelectronics Material Dynamics and Properties ; Ferroelectric and Piezoelectric Materials ; Electrostatics and Colloid Interactions
Authors: David Lindblom | Carl F.O. Dahlberg
Source: European Journal of Mechanics - A/Solids (article, 2024-12-08)
Field: Materials Science — Metals and Alloys

A strain gradient plasticity model to investigate diffusion and dynamic segregation of hydrogen This paper presents a finite element implementation of strain gradient plasticity (SGP) and coupled hydrogen diffusion. The model encompasses stress-assisted diffusion, solute swelling, and multiple trap sites. The primary achievement of this paper is that a new transport term, that is driven by plastic strain gradients, has been developed and implemented with the finite element method (FEM). The model is applied to the problem of biaxial loading of a solid, under plane strain conditions, featuring a circular hole to investigate the extended transport equation. The results show that the hydrogen concentration increases significantly compared to conventional stress-assisted diffusion. In addition, the localization of hydrogen occurs in regions where there is a restriction on the plastic strain state, such as is often the case around microstructural sites. Together with other mechanisms at play during hydrogen embrittlement this preferential segregation could be used to explain the intergranular fracture mode often observed in experiments. • A coupled stress-assisted diffusion and phenomenological strain gradient plasticity model has been developed. • The model encompasses solute swelling, multiple trap sites. • An extension to the diffusion model is made, where plastic strain gradients contribute to the transport of hydrogen. This is a unique feature of the model. • The model shows that the contribution of plastic strain gradients in the diffusion process can be significant and it depends primarily upon the material length scale, binding energy, and load rate. Plasticity ; Diffusion ; Strain (injury) ; Materials science ; Mechanics ; Thermodynamics ; Composite material ; Physics ; Biology Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and mechanical properties ; Microstructure and Mechanical Properties of Steels
Authors: Kazuki Yamada | Akihisa Miyagawa | Ren Honma | Shigenori Nagatomo | Kiyoharu Nakatani
Source: Langmuir (article, 2024-07-03)
Field: Chemistry — Spectroscopy

Effect of Organic Solvent on the Mass Transfer Mechanism of Coumarin 102 in a Single Octadecylsilyl Silica Gel/Organic Solvent–Water System by Laser Trapping and Fluorescence Microspectroscopy Understanding mass transfer kinetics within individual porous particles is crucial for theoretically explaining the retention and elution behaviors in chromatography and drug delivery. Using laser trapping and fluorescence microspectroscopy, we investigated the diffusion mechanism of coumarin 102 (C102) into single octadecylsilyl particle in acetonitrile (ACN)/water, <i>N</i>,<i>N</i>-dimethylformamide (DMF)/water, and 1-butanol (BuOH)/water solutions. The intraparticle diffusion behavior of C102 was evaluated using the spherical diffusion equation, allowing us to determine the intraparticle diffusion coefficients (<i>D</i><sub>intra</sub>): (8-10) × 10<sup>-9</sup> cm<sup>2</sup> s<sup>-1</sup> for ACN, (10-16) × 10<sup>-9</sup> cm<sup>2</sup> s<sup>-1</sup> for DMF, and (4-6) × 10<sup>-9</sup> cm<sup>2</sup> s<sup>-1</sup> for BuOH. The obtained <i>D</i><sub>intra</sub> values were further analyzed using a pore and surface diffusion model. Thus, we revealed that the diffusion mechanism of C102 differed depending on the organic solvent: surface diffusion for ACN and DMF and pore and surface diffusions for BuOH were observed. This difference is attributed to the formation of a concentrated liquid phase of ACN and DMF at the interface of the alkyl chain and the bulk solution in the pore. Chemistry ; Acetonitrile ; Mass transfer ; Solvent ; Elution ; Fluorescence ; Chromatography ; Diffusion ; Particle (ecology) ; Trapping ; Analytical Chemistry (journal) ; Mass spectrometry ; Fluorescence spectroscopy ; Photochemistry ; Organic chemistry ; Optics Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Field-Flow Fractionation Techniques
Authors: H. Bahman | Kamaladin Gharanjig | Ebrahim Ghasemi | Hossein Kazemian | Mozhgan Hosseinnezhad | Hamid Gharanjig
Source: Journal of Molecular Structure (article, 2024-08-10)
Field: Materials Science — Materials Chemistry

Stabilization and sustained release of rutin dye via eco-friendly Zn/Al-LDH adsorbent: Kinetic, thermodynamic, and antioxidant investigations Rutin ; Chemistry ; Intercalation (chemistry) ; Adsorption ; Endothermic process ; Langmuir adsorption model ; Hydrotalcite ; Nuclear chemistry ; Fourier transform infrared spectroscopy ; Inorganic chemistry ; Antioxidant ; Chemical engineering ; Organic chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Supercapacitor Materials and Fabrication
Authors: Weiqi Sun | Haohua Zhang | Qingjie He | Ruoyang Zhang | Jiaao Wu | Yazhou Wang | Yiting Bu | Bin Li | Lu Sun | Fen Xu | Lu Yang | Ting Yu | Zhi-Cheng Yang | Lu Geng
Source: Journal of Alloys and Compounds (article, 2024-10-12)
Field: Materials Science — Materials Chemistry

Monolithic nickel-doped molybdenum nitride improves hydrogen storage properties of MgH2 Materials science ; Hydrogen storage ; Doping ; Nitride ; Molybdenum ; Nickel ; Hydrogen ; Nanotechnology ; Metallurgy ; Optoelectronics ; Chemistry Hydrogen Storage and Materials ; Superconductivity in MgB2 and Alloys ; Ammonia Synthesis and Nitrogen Reduction
Authors: Nada Edres | Irada Buniyatzadeh | Solmaz Aliyeva | Sinan Mehmet Turp | Rasim Alosmanov
Source: Macromolecular Reaction Engineering (article, 2024-04-12)
Field: Materials Science — Polymers and Plastics

Thermal Degradation Kinetic Study of Expanded Perlite‐Modified Butadiene Rubber Composites Abstract Mineral–rubber composites based on phosphorylated butadiene rubber (PhBR), including pure expanded perlite (EP) and modified phosphorylated expanded perlite (PhEP) as fillers, are developed. The process involves forming PhBR and its composites—EP/PhBR and PhEP/PhBR—through the oxidative chlorophosphorylation (OxCh) reaction. An in‐depth comparative analysis is conducted on the thermal destruction of the PhBR matrix and the EP/PhBR, and PhEP/PhBR composites. The thermogravimetric (TG)/differential thermogravimetry (DTG) analyses reveal three stages of thermal degradation for the PhBR matrix and both composites, highlighting the notable effects of EP and PhEP in the second and third stages of the degradation process. In comparison, the PhEP/PhBR composite exhibits reduced weight loss, the highest integral procedural decomposition temperature (IPDT) value, and a lower T max on the DTG curve, compared with the EP/PhBR composite and the PhBR matrix. The mechanism of the thermal destruction reaction and the kinetic parameters E a and A are calculated using the model‐fitting Coats–Redfern method. Perlite ; Thermogravimetry ; Composite material ; Thermogravimetric analysis ; Materials science ; Composite number ; Natural rubber ; Thermal decomposition ; Matrix (chemical analysis) ; Thermal analysis ; Thermal ; Chemistry ; Organic chemistry ; Thermodynamics Polymer Nanocomposites and Properties ; biodegradable polymer synthesis and properties ; Thermal and Kinetic Analysis
Authors: Appie Peterson | Sheridon N. Kelly | Trevor Arino | Sebastian Günther | Erik T. Ouellette | Jennifer N. Wacker | Joshua J. Woods | Simon J. Teat | Wayne W. Lukens | John Arnold | Rebecca J. Abergel | Stefan G. Minasian
Source: Inorganic Chemistry (article, 2024-09-16)
Field: Chemistry — Inorganic Chemistry

Formation of Fully Stoichiometric, Oxidation-State Pure Neptunium and Plutonium Dioxides from Molecular Precursors Amidate-based ligands (<i>N</i>-(<i>tert</i>-butyl)isobutyramide, <b>ITA</b>) bind κ<sup>2</sup> to form homoleptic, 8-coordinate complexes with tetravalent <sup>237</sup>Np (Np(ITA)<sub>4</sub>, <b>1-Np</b>) and <sup>242</sup>Pu (Pu(ITA)<sub>4</sub>, <b>1-Pu</b>). These compounds complete an isostructural series from Th, U-Pu and allow for the direct comparison between many of the early actinides with stable tetravalent oxidation states by nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction (SCXRD). The molecular precursors are subjected to controlled thermolysis under mild conditions with the exclusion of exogenous air and moisture, facilitating the removal of the volatile organic ligands and ligand byproducts. The preformed metal-oxygen bond in the precursor, as well as the metal oxidation state, are maintained through the decomposition, forming fully stoichiometric, oxidation-state pure NpO<sub>2</sub> and PuO<sub>2</sub>. Powder X-ray diffraction (PXRD), scanning transmission electron microscopy (STEM), and energy dispersive X-ray spectroscopy (EDS) elemental mapping supported the evaluation of these high-purity materials. This chemistry is applicable to a wide range of metals, including actinides, with accessible tetravalent oxidation states, and provides a consistent route to analytical standards of importance to the field of nuclear nonproliferation, forensics, and fundamental studies. Chemistry ; Neptunium ; Plutonium ; Stoichiometry ; Oxidation state ; Inorganic chemistry ; Radiochemistry ; Physical chemistry ; Organic chemistry ; Metal Radioactive element chemistry and processing ; Nuclear Materials and Properties ; Catalysis and Oxidation Reactions
Authors: Nuria Mancebo | Ramón G. Rubio | Francisco Ortega | Carlo Carbone | Eduardo Guzmán | Fernando Martínez‐Pedrero | Miguel A. Rubio
Source: Polymers (article, 2024-09-16)
Field: Chemistry — Organic Chemistry

Diffusion Wave Spectroscopy Microrheological Characterization of Gelling Agarose Solutions This work investigated the gelation kinetics and mechanical properties of agarose hydrogels studied at different concentrations (in the range 1-5 g/L) and temperatures. Rheological measurements were performed by diffusing wave spectroscopy (DWS) using polystyrene and titanium dioxide particles as probes. The study emphasized the influence of gelation kinetics on the mechanical behavior of the hydrogels. The results showed that the gel properties were closely related to the thermal history and aging time of the samples. The insights gained from this study are critical for optimizing the performance of agarose hydrogels in specific applications and highlight the importance of controlling the concentration and thermal conditions during hydrogel preparation. Self-healing hydrogels ; Agarose ; Rheology ; Materials science ; Kinetics ; Chemical engineering ; Diffusion ; Characterization (materials science) ; Polystyrene ; Polymer ; Polymer chemistry ; Nanotechnology ; Composite material ; Chemistry ; Thermodynamics ; Chromatography Surfactants and Colloidal Systems ; Hydrogels: synthesis, properties, applications ; Proteins in Food Systems
Authors: Lisanne Demelius | Anna Maria Coclite | Mark D. Losego
Source: Physical Chemistry Chemical Physics (article, 2024-12-09)
Field: Chemistry — Organic Chemistry

Effects of polymer network flexibility on the kinetics of DEZ vapor phase infiltration into photo-polymerized polyacrylates Vapor phase infiltration (VPI) enables the fabrication of novel organic-inorganic hybrid materials with distinctive properties by infiltrating polymers with inorganic species through a top-down approach. However, understanding the process kinetics is challenging due to the complex interplay of sorption, diffusion and reaction processes. This study examines how polymer network flexibility affects the kinetics of diethylzinc (DEZ) infiltration into a highly crosslinked polyacrylate copolymer system composed of two monomers: trimethylolpropane triacrylate (TMPTA) and ethoxylated trimethylolpropane triacrylate (ETPTA). The findings show that increasing the ratio of ETPTA, which enhances network flexibility, facilitates precursor diffusion, resulting in deeper infiltration and faster saturation. A reaction-diffusion transport model is employed to qualitatively interpret the experimental results and gain insights into the underlying process mechanisms, thus contributing to a better understanding of VPI kinetics. Kinetics ; Vapor phase ; Polymerization ; Infiltration (HVAC) ; Polymer ; Chemical engineering ; Polymer network ; Flexibility (engineering) ; Polymer chemistry ; Materials science ; Chemistry ; Composite material ; Thermodynamics ; Engineering Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Surface Modification and Superhydrophobicity
Authors: Agata Kaczmarek | Agnieszka Wiśniewska | Tomasz Mościcki | J. Hoffman
Source: Materials (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

The Luminescence of Laser-Produced Carbon Nanodots: The Effect of Aggregation in PEI Solution Carbon nanodots (CNDs) produced in pure water by the ablation of graphite with a nanosecond laser pulse exhibit weak photoluminescence. A small addition of polyethyleneimine (PEI) to the aqueous suspension of CNDs causes a significant increase in emissions. This paper presents experimental and theoretical studies of the emission properties of CND/PEI systems. The obtained CNDs responded to even trace amounts of PEI in solution (~0.014% <i>v</i>/<i>v</i>), resulting in a significant increase in the initial weak blue emission of CNDs and PEI taken separately. Morphology and size measurements showed that particle aggregation occurred in the presence of the polymer. A decrease in the calculated Stokes shift values was observed with increasing PEI content in the solution. This indicates a reduction in the number of non-radiative transitions, which explains the increase in the emission intensity of the CND/PEI systems. These results therefore confirmed that the increase in the emission of CND/PEI systems is caused by particle aggregation. Kinetic studies proved that the process is controlled mainly by diffusion, the initial stage of which has a dominant influence on determining the optical properties of the system. Luminescence ; Nanodot ; Materials science ; Carbon fibers ; Laser ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Optics ; Composite material ; Physics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Quantum Dots Synthesis And Properties
Authors: Hongxia Du | Zihan Wang | Kinjal J. Shah | Yongjun Sun
Source: Water (article, 2024-08-29)
Field: Chemistry — Organic Chemistry

Preparation of CTAB-ATP/CTS Composite Adsorbent and Removal Performance of Norfloxacin in Water In this article, attapulgite (ATP) as a raw material, hexadecyltrimethylammonium bromide (CTAB) as a modifier, and chitosan (CTS) as a composite are used to prepare a natural mineral-based composite adsorbent CTAB-ATP/CTS for the adsorption of norfloxacin in water. Scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and specific surface area (BET) were used for characterization. When the initial pH is 7, the dosage of adsorbent is 3 g/L, and the initial concentration of norfloxacin is 50 mg/L, the reaction temperature is 25 °C, the shaking time is 4 h, and the maximum removal rate and adsorption capacity of CTAB-ATP/CTS for norfloxacin reached 94.62% and 23.66 mg/g, respectively. The adsorption of norfloxacin by CTAB-ATP/CTS is more consistent with the pseudo-second-order kinetic model (R2 = 0.9999, 0.9998, 0.9999 at initial concentrations of 25 mg/L, 50 mg/L, 75 mg/L), and the Langmuir isotherm adsorption model(R2 = 0.9903, 0.9935, 0.9933 at temperatures of 25 °C, 30 °C, 35 °C), indicating that the adsorption process of the composite material is controlled by chemical adsorption and its adsorption behavior is mainly single-layer adsorption. Adsorption ; Norfloxacin ; Fourier transform infrared spectroscopy ; Langmuir adsorption model ; Nuclear chemistry ; Chemistry ; Composite number ; Scanning electron microscope ; BET theory ; Bromide ; Specific surface area ; Chromatography ; Chemical engineering ; Materials science ; Inorganic chemistry ; Catalysis ; Organic chemistry ; Composite material ; Biochemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications