jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Saifullah Bullo | Palanisamy Arulselvan | Sharida Fakurazi | Thomas J. Webster | Naeemullah Bullo | Mohd Zobir Hussein | Mohamed E. El Zowalaty
Source: Scientific Reports (article, 2022-08-18)
Field: Materials Science — Materials Chemistry

Development of a novel anti-tuberculosis nanodelivery formulation using magnesium layered hydroxide as the nanocarrier and pyrazinamide as a model drug Designing and synthesizing biodegradable drug delivery systems are key research areas in biomedical nanotechnology. Here, we report the development of biodegradable magnesium-layered hydroxide (MgLH) based nanodelivery systems using magnesium oxide (MgO) as the precursor by a precipitation method. The designed nanocarrier does not contain any trivalent metal ions, which are most commonly used for the synthesis of layered double hydroxides (LDHs). The designed delivery system was characterized in detail using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Thermogravimetric analysis (TGA), Transmission electron microscopy (TEM) and inductively coupled plasma (ICP) analyses. The anti-tuberculosis (anti-TB) drug pyrazinamide (PZA) was successfully intercalated into interlayer galleries of MgLH, resulting in the formation of the nanocomposite, PZA-MgLH, having an average size of about 107 ± 24 nm with a uniform circular shape. The in vitro release of PZA in a human body simulated phosphate buffer saline (PBS) solution was sustained (i.e., almost 66 h) and followed a pseudo-secondorder kinetic model. Moreover, the designed nanodelivery system was found to be highly biocompatible with human normal lung cells (MRC-5) and with 3T3 fibroblast cells as controls for 24 and 48 h. Lastly, the PZA-MgLH nanocomposite showed good anti-tuberculosis activity against Mycobacterium tuberculosis and both the PZA-MgLH nanocomposite and its released free drug PZA showed antibacterial activity against tested Gram-positive and Gram-negative bacteria with percentage inhibition ranging from 5.6% to 68% against S. aureus, E. coli, and P. aeruginosa for the PZA free drug, and 32% to 32.5% against E. coli for the PZA-MgLH nanocomposite. In summary, the present results provide significant evidence that the designed nanodelivery system can be used for the delivery of PZA and, thus, should be investigated further for a wide range of anti-TB applications. Nanocarriers ; Drug delivery ; Thermogravimetric analysis ; Nuclear chemistry ; Hydroxide ; Fourier transform infrared spectroscopy ; Magnesium ; Materials science ; Chemistry ; Nanotechnology ; Chemical engineering ; Inorganic chemistry ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Ferroelectric and Piezoelectric Materials
Authors: Abdollah Karami | Reem Shomal | Rana Sabouni | Mohammad H. Al‐Sayah | Ahmed Aidan
Source: Energies (article, 2022-06-24)
Field: Chemistry — Inorganic Chemistry

Parametric Study of Methyl Orange Removal Using Metal–Organic Frameworks Based on Factorial Experimental Design Analysis Wastewater treatment plants (WWTPs) are one of the most energy-intensive industries. Every stage of wastewater treatment consumes energy, which is the primary contributor to WWTP costs. Adsorbents and process optimization are critical for energy savings. The removal of dyes from industrial wastewater by adsorption using commercially available adsorbents is inefficient. Metal–organic frameworks (MOFs) have outstanding properties that can improve separation performance over current commercial adsorbents, and thus, these materials represent a milestone in improving dye removal in water treatment methods. In this work, three types of metal–organic frameworks (Fe-BTC, Cu-BTC, and ZIF-8) have been investigated as prospective adsorbents for methyl orange removal from water in batch setups. The results showed that at 15 mg/L MO initial concentration and 100 mg dosage, Fe-BTC had the highest removal efficiency of 91%, followed by ZIF-8 (63%), and finally Cu-BTC (35%), which exhibited structural damage due to its instability in water. Fe-BTC maintained consistent adsorption capacity over a wide range of pH values. Furthermore, a 23 full factorial design analysis was implemented to evaluate the conditions for maximum MO-removal efficiency. The main effects, interaction effects, analysis of variance (ANOVA), and the Pareto chart were reported. The statistical analysis demonstrated that the MOF type was the most significant factor, followed by dosage and initial concentration. The analysis indicated that the type of MOF and dosage had a positive effect on the removal efficiency, while the initial concentration had a negative effect. The two-way and three-way interactions were also found to be significant. Adsorption ; Factorial experiment ; Wastewater ; Sewage treatment ; Methyl orange ; Fractional factorial design ; Materials science ; Orange (colour) ; Pulp and paper industry ; Chemistry ; Environmental engineering ; Environmental science ; Mathematics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Abeer Aljubailah | Saad Mohammed Alqahtani | Tahani Saad Algarni | Waseem Sharaf Saeed | Abdelhabib Semlali | Taı̈eb Aouak
Source: Polymers (article, 2022-01-23)
Field: Chemistry — Organic Chemistry

Naproxen-Loaded Poly(2-hydroxyalkyl methacrylates): Preparation and Drug Release Dynamics Poly(2-hydroxyethylmethacrylate)/Naproxen (NPX/pHEMA) and poly (2-hydroxypropyl methacrylate)/Naproxen (NPX/pHPMA) composites with different NPX content were prepared in situ by free radical photopolymerization route. The resulted hybrid materials were characterized by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), scanning Electron microscopy (SEM), and X-ray diffraction (XRD). These composites have been studied as drug carrier systems, in which a comparison of the in vitro release dynamic of NPX between the two drug carrier systems has been conducted. Different factors affecting the performance of the release dynamic of this drug, such as the amount of Naproxen incorporated in the drug carrier system, the pH of the medium and the degree of swelling, have been investigated. The results of the swelling study of pHEMA and pHPMA in different media pHs revealed that the diffusion of water molecules through both polymer samples obeys the Fickian model. The "in vitro" study of the release dynamic of Naproxen from NPX/pHEMA and NPX/pHPMA drug carrier systems revealed that the higher percentage of NPX released was obtained from each polymer carrier in neutral pH medium, and the diffusion of NPX trough these polymer matrices also obeys the Fickian model. It was also found that the less the mass percent of NPX in the composites, the better its release will be. The comparison between the two drug carrier systems revealed that the pHEMA leads to the best performance in the release dynamic of NPX. Regarding Naproxen solubility in water, the results deducted from the "in vitro" study of NPX/pHEMA10 and NPX/pHPMA10 drug carrier systems revealed a very significant improvement in the solubility of NPX in media pH1 (2.33 times, 1.43 times) and 7 (3.32 times, 2.60 times), respectively, compared to those obtained by direct dissolution of Naproxen powder. Naproxen ; Methacrylate ; Drug ; Materials science ; Polymer chemistry ; Chemical engineering ; Chemistry ; Polymer ; Organic chemistry ; Pharmacology ; Copolymer ; Medicine Advanced Polymer Synthesis and Characterization ; Analytical Chemistry and Chromatography ; Synthesis and properties of polymers
Authors: Johann Ewender | Frank Welle
Source: Packaging Technology and Science (article, 2022-01-23)
Field: Materials Science — Polymers and Plastics

A new method for the prediction of diffusion coefficients in poly(ethylene terephthalate)—Validation data Prediction of the migration is a useful tool in compliance evaluation of food contact materials. In our previous work, such a prediction model had been established for polyethylene terephthalate (PET), which is widely used as packaging material for beverages as well as for meat and cheese. Within the actual study, 263 diffusion coefficients in PET for 66 substances at temperatures between 40°C and 120°C were determined from permeation kinetic experiments. The diffusion coefficients D P were compared with the predicted values by use of a log/log plot as well as in direct comparison of the diffusion coefficients. When applying the migration prediction model for compliance evaluation of food packaging materials, it is mandatory that the migration prediction is over‐estimative in any case. As a result, the predicted values are in good agreement with the experimental results. The prediction model slightly over‐estimates the real migration by a factor of 1.3 in average. Reduction of the molecular volume of 20% results in an average over‐estimation of 3 of the migration (worst‐case). Another finding of this study is that the diffusion behaviour at the glass transition temperature not significantly change. The prediction model is applicable below and above the glass transition temperature. Diffusion ; Polyethylene terephthalate ; Ethylene ; Materials science ; Glass transition ; Volume (thermodynamics) ; Thermodynamics ; Work (physics) ; Poly ethylene ; Polyethylene ; Permeation ; Biological system ; Composite material ; Polymer ; Chemistry ; Organic chemistry ; Physics Polymer crystallization and properties ; biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging
Authors: A. A. Helal | Ahmed I. Abd‐Elhamid | R. Gamal | S.A. Abo-El-Enein
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2022-06-12)
Field: Chemistry — Inorganic Chemistry

Sorption of uranium(VI) from aqueous solution using nanomagnetite particles; with and without humic acid coating Abstract In this study, iron oxide nanoparticles (Fe 3 O 4 ) and iron oxide nanoparticles with humic acid coatings (Fe 3 O 4 /HA) were investigated for the removal of U(VI). The effect of contact time, adsorbent mass, U(VI) concentration, and pH was studied by batch technique. The sorption kinetic data follows pseudo-second order, while the isotherms obey Langmuir with Q max values of 238.0, 195.6 mg/g for Fe 3 O 4 and Fe 3 O 4 /HA, respectively. According to the study, humic acid decreases the sorption capacity of magnetite due to the formation of a polyanionic organic coating, altering the surface properties of the particles, reducing magnetite aggregation, and stabilizing magnetite suspension. Sorption ; Humic acid ; Magnetite ; Aqueous solution ; Adsorption ; Chemistry ; Uranium ; Iron oxide ; Langmuir ; Nuclear chemistry ; Langmuir adsorption model ; Inorganic chemistry ; Coating ; Oxide ; Iron oxide nanoparticles ; Nanoparticle ; Suspension (topology) ; Chemical engineering ; Materials science ; Organic chemistry ; Metallurgy Radioactive element chemistry and processing ; Extraction and Separation Processes ; Geochemistry and Elemental Analysis
Authors: Romain Vauchy | Shun Hirooka | Taku Matsumoto | Masato Kato
Source: Frontiers in Nuclear Engineering (article, 2022-12-09)
Field: Materials Science — Materials Chemistry

Cation interdiffusion in uranium–plutonium mixed oxide fuels: Where are we now? The diffusion phenomena in uranium–plutonium mixed oxides U 1−y Pu y O 2 dictate the physicochemical properties of mixed oxides (MOX) nuclear fuel throughout manufacturing, irradiation, and storage. More precisely, it is paramount to estimate the cation interdiffusion insofar as it dovetails with the actinide redistribution during sintering and under irradiation. This paper draws a critical review of the existing experimental data of U and Pu interdiffusion coefficients in MOX fuel. MOX fuel ; Plutonium ; Actinide ; Uranium ; Mixed oxide ; Sintering ; Oxide ; Radiochemistry ; Irradiation ; Materials science ; Diffusion ; Redistribution (election) ; Spent nuclear fuel ; Nuclear reprocessing ; Radioactive waste ; Nuclear fuel ; Uranium oxide ; Nuclear engineering ; Chemistry ; Metallurgy ; Nuclear chemistry ; Nuclear physics ; Physics ; Thermodynamics ; Engineering Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Nuclear reactor physics and engineering
Authors: Longhai Lai | Pierre-Antoine Geslin | Alain Karma
Source: Physical Review Materials (article, 2022-09-21)
Field: Materials Science — Materials Chemistry

Microstructural pattern formation during liquid metal dealloying: Phase-field simulations and theoretical analyses In recent years, liquid metal dealloying has emerged as a promising material processing method to generate micro- and nanoscale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of the dealloying process and on the properties of the dealloyed materials, leaving the theoretical study incomplete to fully understand the fundamental mechanisms of the liquid metal dealloying process. In this paper, we use theoretical models and phase-field simulations to clarify the kinetics and pattern formation during liquid metal dealloying. Our investigation starts from a theoretical analysis of the 1D dissolution of a binary precursor alloy, which reveals that the 1D dissolution process involves two regimes. In the first regime, due to the low solubility of one of the elements in the melt, it accumulates at the solid-liquid interface, which reduces the dissolution kinetics. In the second regime, the interface kinetics reaches a stationary regime where both elements of the precursor alloy dissolve into the melt. Previous works revealed that in the early dealloying stage, the dealloying front is destabilized by an interfacial spinodal decomposition, which triggers the formation of interconnected ligaments. We extend this line of work by proposing a linear stability analysis able to predict the initial length scale of the ligaments formed in the initial stage of the dealloying. Combining this analysis with the 1D dissolution model proposed here enables us to better understand the initial conditions (composition of the precursor alloy and the melt) leading to a planar dissolution without interface destabilization. Finally, we report a strong influence of solid-state diffusion on dealloying. Although the solid-state diffusivity is four to five orders of magnitude smaller than in the liquid phase, it is found to affect both dissolution kinetics and ligament morphologies. Dissolution ; Materials science ; Spinodal decomposition ; Alloy ; Kinetics ; Diffusion ; Phase (matter) ; Chemical physics ; Work (physics) ; Chemical engineering ; Eutectic system ; Thermodynamics ; Metallurgy Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Anodic Oxide Films and Nanostructures
Authors: Eric Novak | Luke L. Daemen | Anibal J. Ramirez‐Cuesta | Yongqiang Cheng | Robert Smith | T. Egami | Niina Jalarvo
Source: Scientific Reports (article, 2022-04-13)
Field: Materials Science — Materials Chemistry

Uncovering the hydride ion diffusion pathway in barium hydride via neutron spectroscopy Solid state materials possessing the ability for fast ionic diffusion of hydrogen have immense appeal for a wide range of energy-related applications. Ionic hydrogen transport research is dominated by proton conductors, but recently a few examples of hydride ion conductors have been observed as well. Barium hydride, BaH<sub>2</sub>, undergoes a structural phase transition around 775 K that leads to an order of magnitude increase in the ionic conductivity. This material provides a prototypical system to understand hydride ion diffusion and how the altered structure produced by the phase transition can have an enormous impact on the diffusion. We employ quasielastic and inelastic neutron scattering to probe the atomic scale diffusion mechanism and vibrational dynamics of hydride ions in both the low- and high-temperature phases. Jump lengths, residence times, diffusion coefficients, and activation energies are extracted and compared to the crystal structure to uncover the diffusion pathways. We find that the hydrogen jump distances, residence times, and energy barriers become reduced following the phase transition, allowing for the efficient conduction of hydride ions through a series of hydrogen jumps of length L = 3.1 Å. Hydride ; Chemical physics ; Diffusion ; Jump diffusion ; Ionic bonding ; Ion ; Ionic conductivity ; Hydrogen ; Phase transition ; Chemistry ; Activation energy ; Materials science ; Physical chemistry ; Thermodynamics ; Electrolyte ; Physics ; Organic chemistry ; Jump Hydrogen Storage and Materials ; Nuclear Materials and Properties ; Quantum, superfluid, helium dynamics
Authors: Yang Li | Nasr M. Ghoniem | K.L. Baker | Benjamin Ramirez Flores | Thomas Black | J.L. Hollenbeck | Giacomo Po
Source: Acta Materialia (article, 2022-11-25)
Field: Materials Science — Materials Chemistry

A coupled vacancy diffusion-dislocation dynamics model for the climb-glide motion of jogged screw dislocations Climb ; Dislocation ; Materials science ; Creep ; Dipole ; Vacancy defect ; Condensed matter physics ; Dislocation creep ; Mechanics ; Physics ; Composite material ; Thermodynamics Microstructure and mechanical properties ; Intermetallics and Advanced Alloy Properties ; High Temperature Alloys and Creep
Authors: Zhu Zhou | Lei Xing | V. Venkatesan | Haoran Xu | Wen‐Hua Chen | Jin Xuan
Source: Fuel Cells (article, 2022-11-04)
Field: Materials Science — Materials Chemistry

Novel porous electrode designs for reversible solid oxide hydrogen planar cell through multi‐physics modeling Abstract A comprehensive multiphysics 3D model of an anode‐supported planar reversible solid oxide cell (rSOC) with a half‐channel‐unit‐cell geometry is created and validated. The physical phenomena that are modeled include reversible electrochemistry/charge transport, coupled with momentum/mass/heat transport. Several electrode microstructures comprising the homogeneous and functionally graded porosity distributions are applied to the validated model, to evaluate and compare the current‐voltage (j‐V) performance in both fuel cell mode and electrolysis mode. The results indicate that increasing the porosity in a homogeneous porous electrode does not always promote the cell's j‐V performance. An optimal porosity emerges where the effect of porosity on the mass transport is maximized, which ranges between 0.5 and 0.7 in the working conditions of the present study. Compared with homogeneous porous electrodes, the heterogeneous porous electrode design with a functionally graded porosity distribution is found to be a potential option to better the overall j‐V performance of the rSOC. Furthermore, it is discovered that theoretically grading the porosity in the width direction (i.e., increasing porosity from the center of each gas channel to the center of each adjacent rib) brings an outsize benefit on the cell's performance, compared to the traditional way of improving the porosity along the cell thickness direction. Porosity ; Materials science ; Solid oxide fuel cell ; Electrode ; Electrolysis ; Multiphysics ; Anode ; Composite material ; Electrolyte ; Chemistry ; Thermodynamics ; Physics ; Finite element method Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Dustin Schrecongost | Haitian Zhang | Roman Engel‐Herbert | Cheng Cen
Source: Applied Physics Letters (article, 2022-02-21)
Field: Materials Science — Polymers and Plastics

Oxygen vacancy dynamics in monoclinic metallic VO2 domain structures It was demonstrated recently that the nano-optical and nanoelectronic properties of VO2 can be spatially programmed through the local injection of oxygen vacancies by atomic force microscope writing. In this work, we study the dynamic evolution of the patterned domain structures as a function of the oxygen vacancy concentration and the time. A threshold doping level is identified that is critical for both the metal–insulator transition and the defect stabilization. The diffusion of oxygen vacancies in the monoclinic phase is also characterized, which is directly responsible for the short lifetimes of sub-100 nm domain structures. This information is imperative for the development of oxide nanoelectronics through defect manipulations. Monoclinic crystal system ; Materials science ; Nanoelectronics ; Oxygen ; Chemical physics ; Vacancy defect ; Condensed matter physics ; Nanotechnology ; Doping ; Phase (matter) ; Oxide ; Crystallography ; Crystallographic defect ; Chemistry ; Optoelectronics ; Crystal structure ; Metallurgy ; Physics Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; ZnO doping and properties
Authors: Bradley J. Schwehr | David Hartnell | Massimiliano Massi | Mark J. Hackett
Source: Topics in Current Chemistry (review, 2022-08-17)
Field: Chemistry — Spectroscopy

Luminescent Metal Complexes as Emerging Tools for Lipid Imaging Fluorescence microscopy is a key tool in the biological sciences, which finds use as a routine laboratory technique (e.g., epifluorescence microscope) or more advanced confocal, two-photon, and super-resolution applications. Through continued developments in microscopy, and other analytical methods, the importance of lipids as constituents of subcellular organelles, signalling or regulating molecules continues to emerge. The increasing recognition of the importance of lipids to fundamental cell biology (in health and disease) has prompted the development of protocols and techniques to image the distribution of lipids in cells and tissues. A diverse suite of spectroscopic and microscopy tools are continuously being developed and explored to add to the "toolbox" to study lipid biology. A relatively recent breakthrough in this field has been the development and subsequent application of metal-based luminescent complexes for imaging lipids in biological systems. These metal-based compounds appear to offer advantages with respect to their tunability of the photophysical properties, in addition to capabilities centred around selectively targeting specific lipid structures or classes of lipids. The presence of the metal centre also opens the path to alternative imaging modalities that might not be applicable to traditional organic fluorophores. This review examines the current progress and developments in metal-based luminescent complexes to study lipids, in addition to exploring potential new avenues and challenges for the field to take. Nanotechnology ; Chemistry ; STED microscopy ; Fluorescence microscope ; Toolbox ; Microscopy ; Luminescence ; Confocal microscopy ; Organelle ; Fluorescence ; Biophysics ; Superresolution ; Computer science ; Cell biology ; Biochemistry ; Materials science ; Biology ; Artificial intelligence Molecular Sensors and Ion Detection ; Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties