jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sayed Yahya Kazemi | Reza Pourfaraj | Pourya Biparva
Source: ChemistrySelect (article, 2024-05-06)
Field: Materials Science — Materials Chemistry

Synthesis of MgZnAl Layered Triple Hydroxide Nanoplates as an Efficient Adsorbent for Removing the Acid Yellow 76 Azo Dye Abstract A simple hydrothermal method was employed for synthesizing MgZnAl layered triple hydroxide nanoplates (MgZnAl LTH) as an efficient adsorbent for removing the Acid Yellow 76 (AY76) azo dye. A batch process was used to perform adsorptions were and investigate the effects of experimental parameters including temperature, adsorbent dosage, solution pH. The best adsorption conditions obtained were pH of 4, MgZnAl LTH dosage of 20 mg and temperature of 55 °C. The kinetics of adsorption was studied using pseudo‐first‐order, pseudo‐second‐order, Elovich, and intraparticle diffusion models. To obtain equilibrium absorption data, Freundlich, Langmuir, and Temkin isotherms were utilized. The findings showed that the adsorption data based on the experiment had a good agreement with the Freundlich model. The highest capacity of adsorption equal to 277.8 mg/g was obtained for the MgZnAl LTH nanoplates toward AY76. Thermodynamic results showed that the process of adsorption of AY76 onto MgZnAl LTH nanoplates had a spontaneous and endothermic nature. Adsorption ; Freundlich equation ; Endothermic process ; Hydroxide ; Langmuir ; Diffusion ; Chemistry ; Absorption (acoustics) ; Hydrothermal circulation ; Chemical engineering ; Nuclear chemistry ; Chromatography ; Materials science ; Inorganic chemistry ; Organic chemistry ; Thermodynamics ; Composite material Layered Double Hydroxides Synthesis and Applications ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Małgorzata Wasilewska | Elżbieta Grządka
Source: Applied Sciences (article, 2024-01-15)
Field: Chemistry — Analytical Chemistry

Activated Carbons as Effective Adsorbents of Non-Steroidal Anti-Inflammatory Drugs In this study, the adsorption of naproxen sodium, ibuprofen sodium, and diclofenac sodium on activated carbon is investigated. Comprehensive studies of adsorption equilibrium and kinetics were performed using UV-Vis spectrophotometry. Thermal analysis and zeta potential measurements were also performed for pure activated carbon and hybrid materials (activated carbon–drug) obtained after adsorption of naproxen sodium, ibuprofen sodium, and diclofenac sodium. The largest amount and rate of adsorption was demonstrated for naproxen sodium. A significant impact of temperature on the adsorption of the tested salts of non-steroidal anti-inflammatory drugs was also indicated. Faster kinetics and larger amounts of adsorption were recorded at higher temperatures. Thermodynamic parameters were also determined, based on which it was indicated that adsorption in the tested experimental systems is an endothermic, spontaneous, and thermodynamically privileged process of a physical nature. The generalized Langmuir isotherm was used to study the equilibrium data. The adsorption rate data were analyzed using numerous adsorption kinetics equations, including FOE, SOE, MOE, f-FOE-, f-SOE, f-MOE, and m-exp. Adsorption ; Endothermic process ; Naproxen ; Diclofenac Sodium ; Chemistry ; Activated carbon ; Langmuir adsorption model ; Kinetics ; Ibuprofen ; Sodium ; Chromatography ; Organic chemistry ; Pharmacology ; Medicine Analytical Methods in Pharmaceuticals ; Pharmacological Effects and Assays ; Analytical chemistry methods development
Authors: Deepak Venkateshvaran | Mateo T. R. Cervantes | Leszek J. Spalek | Ki-Hwan Hwang | Kaspars Pudžs | Mārtiņš Rutkis | Guillaume Schweicher | Pablo Padilla-Longoria
Source: Advanced Devices & Instrumentation (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Understanding the Thermoelectric Transport Properties of Organic Semiconductors through the Perspective of Polarons Thermoelectric properties of organic semiconductors have been intensively studied over the last 15 years for their application in converting waste heat into electricity. Optimism in the field of organic thermoelectrics points at the possibility of achieving figures of merit ( ZT ) approaching or exceeding one. Despite tremendous research effort over the years, however, such market-competitive values of ZT have not been demonstrated. The efficiency of waste heat to electricity conversion using organic semiconductors depends on their transport physics. This physics is understood through the interrelationship between the electrical conductivity ( σ ), the Seebeck coefficient ( S ), and the thermal conductivity ( κ ). Several thermoelectric transport models were developed to explain the observed relationship between these coefficients in organic semiconductors. Most models predict the measured thermoelectric transport behavior within a limited range, either in the nondegenerate regime of low electrical conductivity or in the near-degenerate regime of high electrical conductivity. Here, we deploy a simple model based on hopping transport to explain the experimentally observed relationship between the electrical conductivity and the Seebeck coefficient in organic semiconductors. This hopping-based transport model spans a broad range of charge carrier densities encompassing both the nondegenerate regime and the near-degenerate regime. The model was originally used to identify polaronic transport in multifunctional conductive oxide-based materials and is shown here to be applicable to organic semiconductors. Our work spotlights an alternative explanation for recent experimental observations in organic thermoelectrics within a unified description. It documents factors that keep ZT ~ 1 elusive in single layers of organic semiconductors, despite their understood merits in thermoelectrics. Thermoelectric effect ; Organic semiconductor ; Perspective (graphical) ; Semiconductor ; Materials science ; Engineering physics ; Thermoelectric materials ; Nanotechnology ; Physics ; Optoelectronics ; Computer science ; Thermodynamics ; Artificial intelligence Advanced Thermoelectric Materials and Devices ; Organic and Molecular Conductors Research ; Semiconductor materials and interfaces
Authors: Janek Bernzen | C. Fuchs | Timo Jacob | Qian Ma | Tobias Meyer | Christian Jooß | Karl‐Michael Weitzel
Source: Advanced Materials Interfaces (article, 2024-09-18)
Field: Materials Science — Materials Chemistry

Potassium Diffusion in Mono‐ and Bi‐Crystalline SrTiO<sub>3</sub> – Mechanisms and Activation Energies Abstract The diffusion of potassium in SrTiO 3 (STO) single crystals is investigated as a function of temperature. Charge attachment induced transport experiments are employed inducing diffusion profiles in STO evolving with time. Potassium concentration profiles, characterized ex‐situ by ToF‐SIMS depth profiling, exhibited a bimodal shape indicating two different transport pathways. Two diffusion coefficients are obtained for the two profiles. Their temperature dependence is described using an Arrhenius approach, allowing two activation energies to be derived from the data set. Utilizing DFT+ U , the ionic mobility of potassium along the crystal structure is simulated and activation energies are determined for every trajectory. The transport pathway with the larger diffusion coefficient is assigned to defect transport, most likely via Sr vacancies. The transport pathway exhibiting the lower diffusion coefficient is assigned to interstitial transport. In addition, the experiment is repeated on a bicrystalline STO sample to investigate the effect of a grain boundary on the ionic conductivity of the sample. As expected, the grain boundary represents an additional diffusion path for the potassium ions. The corresponding diffusion coefficient along the grain boundary is three orders of magnitude larger than that for bulk diffusion. Atomically resolved structural information in the grain boundary region is presented. Grain boundary diffusion coefficient ; Materials science ; Arrhenius equation ; Diffusion ; Grain boundary ; Effective diffusion coefficient ; Activation energy ; Ionic conductivity ; Ion ; Ionic bonding ; Conductivity ; Analytical Chemistry (journal) ; Arrhenius plot ; Chemical physics ; Potassium ; Thermodynamics ; Physical chemistry ; Chemistry ; Electrolyte ; Electrode ; Microstructure ; Physics Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Nuclear materials and radiation effects
Authors: Xi Chen | Yufei Tang | Zhangwen Xie | Wanxing Zheng | Xiuying Lin | Yang Tie | Qian Liang | Zhuangzhuang Zhang | Zhaowei Liu | Kang Zhao
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

The engineering of defect-modified boron nitride ribbons: an effective adsorbent to rapid capture for tetracycline Antibiotics, the persistent organic pollutants, have brought serious pollution to the aquatic environment. Therefore, it is necessary to select rapid adsorbents to remove them from their long-term threat. Herein, the introduction of defects in BN was employed to enhance its surface chemical activity for rapid capture of tetracycline <i>via</i> hydrothermal and calcination methods. The defect content in BN can be controlled by adjusting the volume ratio of ethanol to water. Among them, when the volume ratio of H<sub>2</sub>O/ethanol is 4/1 (BN-3), BN-3 has the most N defects at 33%, which increases the adsorption rate of h-BN for TC and promotes the adsorption capacity to 302.15 mg g<sup>-1</sup>, which is due to the introduction of nitrogen defects significantly regulates the electronic structure of BN. The corresponding theoretical calculations confirm that BN with N defects decreases the absorption energy of BN for TC. Additionally, the adsorption removal rate of tetracycline still reached 95.5% after 5 cycles of TC adsorption by BN-3, indicating that the defect-modified BN has good reusability and is beneficial for its use in pollutant adsorption. Boron nitride ; Adsorption ; Chemisorption ; Absorption (acoustics) ; Boron ; Nitride ; Chemistry ; Chemical engineering ; Absorption rate ; Materials science ; Nanotechnology ; Composite material ; Layer (electronics) ; Physical chemistry ; Organic chemistry ; Chromatography Graphene research and applications ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Arash ALBORJI | Milad Abniki | Ali Moghimi
Source: Revue Roumaine de Chimie (article, 2024-07-22)
Field: Materials Science — Biomaterials

Magnetic dispersive solid-phase extraction of ciprofloxacin drug as β-cyclodextrin functionalized magnetic nanotubes on Fe3O4 nanoparticles This project introduced a fast way for the adsorption of low amounts of ciprofloxacin in aqueous samples using β-cyclodextrin functionalized magnetic nanotubes (Fe3O4/NT/BD). In this method, the donor phase contains (water phase with ciprofloxacin) and the phase of the acceptor (functionalized magnetic nanotubes with β-cyclodextrin). Two steps of the Experiment were performed in the extraction of ciprofloxacin from the water sample and ciprofloxacin desorption with basic methanol. The Langmuir model isotherm was well described the ciprofloxacin adsorption, and the ciprofloxacin capacity in the maximum sorption was 30.12 mg/g. The pseudo-second-order kinetic model confirming the adsorption of ciprofloxacin by Fe3O4/NT/BD is limited in rate following the chemisorption process. The limit of detection and quantification factors for ciprofloxacin adsorption were 15.9 and 51.2 µg/L, respectively. A linear range parameter was attained between 1–10 mg/L. Finally, the Fe3O4/NT/BD presented a high potential for ciprofloxacin adsorption from biological samples. Cyclodextrin ; Magnetic nanoparticles ; Materials science ; Solid phase extraction ; Nanoparticle ; Phase (matter) ; Extraction (chemistry) ; Chemical engineering ; Nanotechnology ; Chromatography ; Chemistry ; Organic chemistry Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Jing Wen | Patricia de Rango | N. Allain | Marc Novelli | Thierry Grosdidier | L. Laversenne
Source: International Journal of Hydrogen Energy (article, 2024-11-16)
Field: Materials Science — Materials Chemistry

In situ observation and kinetic modeling of the fundamental mechanisms underlying hydrogen sorption in forged Mg–Mg2Ni composites Sorption ; In situ ; Materials science ; Hydrogen storage ; Kinetic energy ; Hydrogen ; Composite material ; Chemical engineering ; Chemistry ; Physical chemistry ; Physics ; Adsorption ; Organic chemistry Hydrogen Storage and Materials ; Aluminum Alloys Composites Properties ; Magnesium Alloys: Properties and Applications
Authors: Claudia Gasparrini | Renaud Podor | Olivier Fiquet | M.J.D. Rushton | William Lee
Source: Journal of Nuclear Materials (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

On the oxidation and ignition of uranium carbide fragments in air and comparison with zirconium carbide oxidation Oxidation of uranium carbide (UC) small fragments from sintered pellets was experimentally tested to better understand UC safe-handling procedures given the renewed interest of non-oxide fuels for high temperature gas or liquid metal cooled reactors. Transformation from UC to U3O8 via a self-ignition reaction was observed at partial pressure of oxygen as low as 10 Pa. The heat output from UC self-ignition in fragments (not-free from UO2 contamination) previously stored in either air atmosphere or inert-atmosphere during a three months period was monitored at 973 K and 1073 K in air atmosphere in a TGA/DTA and no difference could be observed. Residual carbon content, measured as amorphous carbon, carbide or CO/CO2, decreased with exposition temperature in U3O8 resulting oxide, this is in contrast with zirconium carbide resulting oxide, ZrO2. Cracking and stresses accumulated in the oxide were highest for UC to U3O8 compared to UC to UO2 reactions and ZrC to ZrO2 reactions. Carbide ; Inert gas ; Zirconium ; Zirconium carbide ; Materials science ; Oxide ; Metallurgy ; Pellets ; Uranium ; Uranium oxide ; Ignition system ; Carbon fibers ; Chemistry ; Composite material Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear materials and radiation effects
Authors: Fabio Ragazzi | Arturo Popoli | Andrea Cristofolini
Source: IEEE Access (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

An Efficient Numerical Technique for the Simulation of Charge Transport in Polymeric Dielectrics In recent years, the use of HVDC cables has grown exponentially. One of the main challenges that remains concerns the space charge accumulation inside the insulating materials. A better understanding of the mechanisms governing this phenomenon is essential to improve the performance of HVDC systems. Numerical simulations are often employed to achieve this goal. For this reason, it is important to perform them in an efficient way. In this work, we test several numerical techniques, aiming to assess which one is the best to use for fast and reliable simulations. We consider a well-known bipolar dynamic model from the literature for our simulations. The model considers a single level of deep traps and is implemented in a one-dimensional Cartesian coordinate system, considering a thin specimen of polymeric material. We compare three different time discretization methods: a fully explicit, a semi-implicit, and a fully implicit approaches. For the advective flux discretization, we compare the first-order upwind scheme (FOU) with a second-order upwind scheme coupled with the Koren flux limiter (SOU/KL). Regarding the computation of the polarization current, we introduce a simple approach using Sato’s equation and compare it with the well-established approach based on the total current density. Discretization ; Flux limiter ; Computer science ; Computation ; Cartesian coordinate system ; Applied mathematics ; Polarization (electrochemistry) ; Upwind scheme ; Advection ; Mathematical optimization ; Statistical physics ; Algorithm ; Mathematics ; Physics ; Mathematical analysis High voltage insulation and dielectric phenomena ; Lightning and Electromagnetic Phenomena ; Power Transformer Diagnostics and Insulation
Authors: Nweke Chinenyenwa Nkeiruka | Nwokedi Ikenna Chukwudi | Chinyelu Charles Ebuka
Source: International Journal of Innovations in Engineering Research and Technology (article, 2024-02-21)
Field: Chemistry — Analytical Chemistry

BLEACHING OF CRUDE PALM OIL BY ACTIVATED NISE CLAY: PROCESS KINETICS, ISOTHERM AND THERMODYNAMIC STUDIES Alkaline-activated Nise clay was applied in the bleaching of crude palm oil as an adsorbent. The FTIR, SEM and XRF analyses were carried out on the raw and activated (ANIC) clay samples. The experimental process was carried out to determine the efficiency of ANIC in bleaching the crude palm oil. Adsorption kinetics and equilibrium isotherm studies were carried in other to understand and implement the adsorption process. The results obtained after analyses of the morphological properties, the elements and minerals present and the characteristic functional groups showed that the clay was kaolinite. The activation of the clay also brought about some changes in the morphological structure of the clay and also changed the functional groups. The efficiency of the bleaching process was observed to increase with increase in temperature. The optimum bleaching efficiency was 87.6% and was obtained at optimum conditions of 100 oC, 3.5 g and 50 mins. The kinetic adsorption studies indicated that the intra-particle diffusion model best described the bleaching process. The isotherm studies revealed that the Temkin isotherm model gave the best fitting using the experimental data because it gave the highest R 2 values of >0.98 at all the operating temperatures. The thermodynamic parameters indicated that the bleaching process became spontaneous between 353 and 373 K. The positive value of entropy (S 0 ) obtained showed that the affinity of the adsorbent towards the adsorbate was high. The value of H 0 was higher than 40 KJ.mol -1 indicating that the bleaching process was a chemisorption process. Palm oil ; Kinetics ; Chemistry ; Process (computing) ; Palm ; Chemical engineering ; Pulp and paper industry ; Computer science ; Food science ; Engineering Petroleum Processing and Analysis ; Water Quality Monitoring and Analysis ; Spectroscopy and Chemometric Analyses
Authors: Huma Hussain | Muhammad Tahir | Adil Mehmood | Muhammad Yousaf Arshad
Source: Journal of Electrochemical Science and Technology (article, 2024-11-05)
Field: Materials Science — Materials Chemistry

Kinetic and Thermodynamic Parameter Optimization of an Anode-Supported Solid Oxide Fuel Cell: A Computational Fluid Dynamics Study In recent years, anode-supported solid oxide fuel cell (SOFC) technology gains greater attention. Kinetic and thermodynamic parameters play a pivotal role in influencing the overall efficiency and functionality of SOFCs. In present study, 3D model of a single cell anode-supported SOFC is developed using ANSYS fluent. Kinetic and thermodynamic parameters are optimized by comparison with experimental data. Optimized parameters are subsequently used to investigate the impact of pressure and fuel utilization on the overpotential. Simulation results indicate that optimized parameters give rise to an increased fuel consumption and hence water formation. This can be explained by the fact that optimized parameters give rise to an increased rate of reaction. Optimized parameters lead to a reduction in cell overpotential thereby increasing current and power densities at elevated pressure. Increased fuel utilization correlates with a decrease in power and current densities. Solid oxide fuel cell ; Anode ; Kinetic energy ; Fuel cells ; Oxide ; Computational fluid dynamics ; Thermodynamics ; Materials science ; Molecular dynamics ; Chemistry ; Chemical engineering ; Physical chemistry ; Computational chemistry ; Physics ; Electrode ; Metallurgy ; Classical mechanics ; Engineering Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Nathan W. Buzitis | Brian H. Clowers
Source: Journal of the American Society for Mass Spectrometry (article, 2024-03-21)
Field: Chemistry — Spectroscopy

Development of a Modular, Open-Source, Reduced-Pressure, Drift Tube Ion Mobility Spectrometer Toward the goal of minimizing construction costs while maintaining high performance, a new, reduced-pressure, drift tube ion mobility system is coupled with an ion trap mass analyzer through a custom ion shuttle. The availability of reduced-pressure ion mobility systems remains limited due to comparatively expensive commercial options and limited shared design features in the open literature. This report details the complete design and benchmarking characteristics of a reduced-pressure ion mobility system. The system is constructed from FR4 PCB electrodes and encased in a PTFE vacuum enclosure with custom torque-tightened couplers to utilize standard KF40 bulkheads. The PTFE enclosure directly minimizes the overall system expenses, and the implementation of threaded brass inserts allows for facile attachments to the vacuum enclosure without damaging the thermoplastic housing. Front and rear ion funnels maximize ion transmission and help mitigate the effects of radial ion diffusion. A custom planar ion shuttle transports ions from the exit of the rear ion funnel into the ion optics of an ion trap mass analyzer. The planar ion shuttle can couple the IM system to any contemporary Thermo Scientific ion trap mass analyzer. Signal stability and ion intensity remain unchanging following the implementation of the planar ion shuttle when compared to the original stacked ring ion guide. The constructed IM system showed resolving powers up to 85 for various small molecules and proteins using the Fourier transform from a ∼1 m drift tube. Recorded mobilities derived from first principles agree with published literature results with an average error of 1.1% and an average error toward literature values using single field calibration of <1.3%. Ion ; Ion source ; Chemistry ; Ion current ; Ion trap ; Ion-mobility spectrometry ; Drift tube ; Nuclear engineering ; Optoelectronics ; Materials science ; Engineering Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications
Authors: Robert P. Cameron | Emmanouil I. Alexakis | Aidan S. Arnold | Duncan McArthur
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Theory of Rayleigh–Brillouin optical activity light scattering applicable to chiral liquids It has long been understood that dilute samples of chiral molecules such as rarefied gases should exhibit Rayleigh optical activity. We extend the existing theory by accounting for molecular dynamics and correlations, thus obtaining a more general theory of Rayleigh-Brillouin optical activity applicable to dense samples such as neat liquids. Rayleigh scattering ; Brillouin scattering ; Brillouin zone ; Light scattering ; Optics ; Molecule ; Scattering ; Materials science ; Physics ; Optical fiber ; Quantum mechanics Molecular spectroscopy and chirality ; Spectroscopy and Quantum Chemical Studies ; Photoreceptor and optogenetics research