jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Athanasios C. Mitrοpoulos | Ramonna I. Kosheleva | Margaritis Kostoglou | Thodoris D. Karapantsios
Source: Separations (article, 2024-02-24)
Field: Chemistry — Spectroscopy

The Effect of Rotation on Gas Storage in Nanoporous Materials Nanoporous materials offer a promising solution for gas storage applications in various scientific and engineering domains. However, several crucial challenges need to be addressed, including adsorptive capacity, rapid loading, and controlled gas delivery. A potential approach to tackle these issues is through rotation-based methods. In this study, we investigate the impact of rotation on CO2 adsorption using activated carbon, both at the early and late stages of the adsorption process. Towards this direction, three sets of experiments were conducted: (i) adsorption isotherm with rotation at each gas loading, (ii) adsorption kinetics with multiple rotations performed in sequence 15 min after CO2 introduction, and (iii) adsorption kinetics with a single rotation after 40 h of adsorption and repetition after another 20 h. For the first two cases, the comparison was performed by respective measurements without rotation, while for the last case, results were compared to a theoretical pseudo-first-order kinetic curve. Our findings demonstrate that rotation enhances the adsorptive capacity by an impressive 54%, accelerates kinetics by a factor of 3.25, and enables controllable gas delivery by adjusting the angular velocity. These results highlight rotation as a promising technique to optimize gas storage in nanoporous materials, facilitating advancements in numerous scientific and engineering applications. Nanoporous ; Rotation (mathematics) ; Materials science ; Chemistry ; Nanotechnology ; Computer science Aerogels and thermal insulation ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Can Wan | Xin Ye | Jie Li | Xiangting JIANG | Wei ZENG | Qiang Wang
Source: EARTH AND ENVIRONMENT (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Mn掺杂层状双金属氢氧化物去除废水中铬黑T染料研究 <p indent="0mm"> Dye wastewater has the characteristics of high chemical oxygen demand, high chroma, and difficult degradation, which not only affects the water quality, but also reduces the light transmittance in the water and affects the photosynthesis of aquatic organisms, thus causing adverse effects on the ecosystem and human health. Two new adsorption materials, Mn-doped Mg-Al layered double hydroxides (MgAlMn-LDHs) and its high-temperature calcination product (MgAlMn-LDO) were prepared, in order to study the efficient and harmless treatment of dye wastewater. BET, SEM, and XPS were used to characterize them, and the effects of dosage, pH value, initial concentration, adsorption time and temperature on the efficiency of the two materials in removing eriochrome black T (EBT) dye from wastewater were investigated. The research results showed that MgAlMn LDHs and MgAlMn LDO have good removal ability for EBT, with the optimal dosage of 0.8 and <sc>0.6 g/L,</sc> respectively. The removal efficiency of MgAlMn LDHs and MgAlMn LDO on EBT decreases with the increase of pH in the range of pH 3.0-11.0. As the temperature increases, the adsorption capacity of the two materials for EBT also increases, and the adsorption process is a spontaneous endothermic reaction. The adsorption process follows the Freundlich adsorption model and Langmuir adsorption model, respectively, with maximum adsorption capacities of 297.10 and <sc>407.88 mg/g,</sc> respectively. High temperature calcination significantly improves the ability to remove EBT. At the same time, the two materials have a relatively fast adsorption rate for EBT, reaching adsorption equilibrium in about <sc>50 minutes,</sc> which conforms to the quasi-second- order kinetic model. Moreover, the surface diffusion process and the intra-particle diffusion stage of MgAlMn-LDO both have a faster ability to adsorb EBT. Materials science Layered Double Hydroxides Synthesis and Applications ; Chemical Synthesis and Characterization ; Phosphorus and nutrient management
Authors: S. Lin | Yafeng Lu | Wei Liu | Yiqiang Sun | Hao Zhou | Yang Gao
Source: Preprints.org (preprint, 2024-11-18)
Field: Materials Science — Materials Chemistry

Tritium Breeder Materials for Nuclear Fusion Reactors: Current Status and Future Directions Nuclear fusion energy, as well as nuclear fission energy, is considered as a clean energy with regar to its $C{O_2}$ emissions. Compare with fission energy, fusion energy has higher energy density and no spent fuel is discharged. A fusion reactor needs operate under the conditions of high temperature, high pressure, and tight sealing, and the excellent physical and mechanical performances of the structural materials in the reactor are required. The tritium breeding zone is a key component in a fusion reactor acts as the production of tritium, breeding of neutron, and transferring of heat. The lithium-based alloys, which have high tritium breeding ratio, are usually selected as the materials in this zone. In this paper, the development of various liquid and solid lithium materials is introduced. Liquid lithium materials mainly include liquid lithium, molten lithium compounds, and liquid lithium-lead alloy. Solid lithium materials cover lithium-based ceramics oxides, and lithium-lead alloy with high melting points. The tritium breeding ability, the durance characteristics, and the compatibility of these materials are comprehensively compared and analyzed. Among these materials, solid lithium-lead alloy, although in the stage of theoretic studies, is still considered to be a very promising material used as the tritium breeding agent. This paper will provide the insights into the further development of tritium breeding materials with better performances in the future. Breeder (animal) ; Nuclear engineering ; Current (fluid) ; Fusion power ; Tritium ; Nuclear fusion ; Fusion ; Environmental science ; Nuclear physics ; Materials science ; Engineering ; Blanket ; Physics ; Plasma ; Electrical engineering Fusion materials and technologies ; Muon and positron interactions and applications ; Particle accelerators and beam dynamics
Authors: Juti Rani Devi | Arundhuti Kashyap | Bhaskar Das
Source: Indian Journal of Pharmaceutical Sciences (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Formulation, Optimization and Evaluation of Sustained Release Tablet of Tramadol Hydrochloride Tramadol hydrochloride is an opiate analgesic used to treat mild to moderate pain. The present study aimed to optimize and evaluate the formulation of tramadol hydrochloride as a sustained release tablet using a hydrophilic and a hydrophobic polymer, i.e., hydroxypropyl methylcellulose K100M and glyceryl behenate, respectively. A central composite experimental design with 2 factors at 3 levels each was used to evaluate the effects of the critical variables, i.e., concentration of hydroxypropyl methylcellulose K100M and glyceryl behenate, on the drug release properties of the formulated tablets. The responses (dependent variables) studied for this investigation were release after 12 h (T12), time to 100 % release (T100) and R2 of Higuchi equation. Response surface analysis clearly showed the positive effect of the polymers on T12, T100 and R2. The tablets were evaluated for thickness, weight variation test, drug content, hardness, friability and in vitro release. All tablet formulations exhibited acceptable pharmacotechnical properties and met in-house specifications for the tested parameters. The optimized formulation showed drug release of >12 h. The statistically optimized formulation showed acceptable stability performed according to the guidelines of international council for harmonisation. The result of the study suggests that the mixed matrix of hydroxypropyl methylcellulose and glyceryl behenate can be used as a release retarder for the formulation of Tramadol hydrochloride, a drug with good water solubility. Tramadol Hydrochloride ; Friability ; Chromatography ; Tramadol ; Chemistry ; Matrix (chemical analysis) ; Extended release ; Analgesic ; Materials science ; Drug ; Pharmacology ; First pass effect ; Medicine Analytical Methods in Pharmaceuticals ; Veterinary Pharmacology and Anesthesia ; Drug Solubulity and Delivery Systems
Authors: Uwe Lappan | Ulrich Scheler
Source: Applied Magnetic Resonance (article, 2024-08-31)
Field: Materials Science — Surfaces, Coatings and Films

Odd–Even Effect of Local Chain Dynamics in Polyelectrolyte Multilayers Abstract A spin label (SL) has been covalently attached to the weak polyanion poly(ethylene- alt -maleic acid) (P(E- alt -MA)) to study the dynamics of the polymer backbone in polyelectrolyte multilayers (PEMs) formed with the oppositely charged polycations branched poly(ethylenimine) (bPEI) and poly(allylamine hydrochloride) (PAH) by electron paramagnetic resonance (EPR) spectroscopy as a function of the number of layers N . The line shape of the spectra shows the superimposition of two spectral components: A slowly tumbling SL as the main component and an SL in the fast-motion regime as a minor component. The main component is assigned to chain segments of the polyanion interacting with the chain segments of the polycation. Simulations of the slow-motion spectra revealed that a pronounced odd–even effect occurred, i.e., the rotational dynamics of the P(E- alt -MA) chain segments is influenced by the polyelectrolyte in the terminating layer. The rotational mobility of the chain segments of the polyanion interacting with the oppositely charged bPEI is higher for odd number of layers N , i.e., when the polycation is on top, compared to even N . The dependence of the rotational dynamics on the number of layers N can also be observed in PEMs with PAH. It is assumed that the odd–even effect on rotational mobility is related to extrinsic sites within the PEMs. A probably large number of extrinsic sites in PEMs with an odd number of layers reduces the number of intrinsic binding sites, i.e., the density of temporary cross-links between the oppositely charged molecules decreases, which leads to increased rotational dynamics of the polyanion chain segments. Polyelectrolyte ; Solid-state physics ; Chain (unit) ; Chemical physics ; Dynamics (music) ; Materials science ; Statistical physics ; Nanotechnology ; Condensed matter physics ; Chemistry ; Physics ; Polymer ; Composite material ; Quantum mechanics Polymer Surface Interaction Studies ; Analytical Chemistry and Sensors ; Conducting polymers and applications
Authors: Chi Pui Jeremy Wong | Phillip Choi
Source: Physics of Fluids (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Zero shear viscosity of two polyatomic glass-forming liquids calculated by Vogel–Fulcher law and schematic mode-coupling theory A theoretical method based on the simple Vogel–Fulcher law for estimating the zero shear viscosity of two glass-forming liquids, 1,3-bis(1-nathtyl)-5–(2-naphthyl) benzene and polystyrene, over a range of temperatures from that close to their glass transition temperatures to high temperatures was reported. One parameter of this model, i.e., the critical number density, at which particles are trapped in a cage that only segmental vibration is possible was identified using the intermolecular radial distribution function derived from the Percus–Yevick integral equation and a simplified schematic mode-coupling theory. Physics ; Thermodynamics ; Intermolecular force ; Zero (linguistics) ; Viscosity ; Coupling (piping) ; Glass transition ; Condensed matter physics ; Shear (geology) ; Range (aeronautics) ; Classical mechanics ; Quantum mechanics ; Molecule ; Materials science ; Nuclear magnetic resonance ; Composite material ; Polymer Material Dynamics and Properties ; Thermodynamic properties of mixtures ; Phase Equilibria and Thermodynamics
Authors: Qiaoling XU | Jingjiang XIAO | Xuemei HE | Guoyu CHEN | H. H. Zeng | Xuesong CHEN | Tao YUAN | Yi LIU | Hua Xie
Source: EARTH AND ENVIRONMENT (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

载镧生物炭对低浓度磷的吸附行为及机理研究 <p indent="0mm"> In order to treat low-concentration phosphorus containing wastewater and realize the resource utilization of wetland plant solid waste, this study prepared canna biochar and modified it by loaded lanthanum to explore the adsorption potential and adsorption characteristics of modified canna biochar for phosphorus in water. In order to treat low concentration phosphorus containing wastewater and realize resource utilization of wetland plant solid waste, canna biochar was prepared and modified with lanthanum, and the adsorption potential and adsorption characteristics of modified canna biochar (La-BC) on phosphorus in water were discussed. The results showed that the La-BC had a high phosphorus adsorption capacity of <sc>129.4 mg/g</sc> and a strong pH tolerance (2-11). The adsorption kinetics analysis showed that the biochar achieved rapid adsorption within <sc>15 min,</sc> which was mainly chemical adsorption, and the adsorption process was controlled by both in-particle diffusion and surface film diffusion. Through recycling and coexistence ion experiments, it was found that the La-BC was adsorbed/desorbed for 4 times, and the removal rate remained at about 99%. In addition, the coexistence of Cl<sup>–</sup>, NO<sub>3</sub><sup>–</sup>, SO<sub>4</sub><sup>2–</sup> and CO<sub>3</sub><sup>2–</sup> had little effect on the adsorption of phosphorus. Finally, the density functional theory (DFT) calculation also confirmed that the La-BC allowed the spontaneous adsorption of P in the absence of external energy, and the phosphate adsorption was preferred under the condition of CO<sub>3</sub><sup>2–</sup> coexistence. XRD and FT-IR analysis showed that LaCO<sub>3</sub>OH was formed on the modified biochar and ligand exchange was the main mechanism of phosphorus adsorption. The above results show that the La-BC has excellent selectivity and adsorption potential for low concentration phosphorus <sc>(1 mg/L)</sc> in water, which has certain engineering value, and can provide a reference for the development of advanced treatment technology for phosphorus. Computer science Layered Double Hydroxides Synthesis and Applications ; Chemical Synthesis and Characterization ; Phosphorus and nutrient management
Authors: He Guo | Zixuan Ye | Zhiguo Cao | Hao Lu
Source: arXiv (Cornell University) (preprint, 2024-03-23)
Field: Materials Science — Polymers and Plastics

In-Context Matting We introduce in-context matting, a novel task setting of image matting. Given a reference image of a certain foreground and guided priors such as points, scribbles, and masks, in-context matting enables automatic alpha estimation on a batch of target images of the same foreground category, without additional auxiliary input. This setting marries good performance in auxiliary input-based matting and ease of use in automatic matting, which finds a good trade-off between customization and automation. To overcome the key challenge of accurate foreground matching, we introduce IconMatting, an in-context matting model built upon a pre-trained text-to-image diffusion model. Conditioned on inter- and intra-similarity matching, IconMatting can make full use of reference context to generate accurate target alpha mattes. To benchmark the task, we also introduce a novel testing dataset ICM-$57$, covering 57 groups of real-world images. Quantitative and qualitative results on the ICM-57 testing set show that IconMatting rivals the accuracy of trimap-based matting while retaining the automation level akin to automatic matting. Code is available at https://github.com/tiny-smart/in-context-matting Context (archaeology) ; History ; Archaeology Textile materials and evaluations
Authors: Noémi M. Nagy | József Kónya
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2024-11-16)
Field: Chemistry — Inorganic Chemistry

Diffusion of radioactive anion and cation in silver-calcium-bentonite Abstract In the geological disposal of nuclear waste, the simultaneous reduction of diffusion rate of cationic and anionic radioactive species is essential. Natural calcium-bentonite only reduces the diffusion rate of cations, not anions. In this study, the half of calcium ions is bentonite was exchanged to silver ions to reduce diffusion rates of both of radioactive cation ( 137 Cs + ) and anions ( 36 Cl − , 131 I − ) at the same time. This is due to the precipitation of silver halides in the interlayer space. The diffusion rate of both anionic and cationic radioactive species are small in compacted the silver-calcium bentonite. Bentonite ; Diffusion ; Calcium ; Radioactive waste ; Radiochemistry ; Chemistry ; Ion ; Inorganic chemistry ; Nuclear chemistry ; Chemical engineering ; Organic chemistry ; Thermodynamics Radioactive element chemistry and processing ; Radioactivity and Radon Measurements ; Soil and Unsaturated Flow
Authors: Ludovic Berthier | Federico Ghimenti Frédéric van Wijland
Source: arXiv (Cornell University) (preprint, 2024-06-28)
Field: Materials Science — Ceramics and Composites

Monte Carlo simulations of glass-forming liquids beyond Metropolis Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation dynamics, thus offering an efficient alternative to molecular dynamics. Monte Carlo simulations are however more versatile, because carefully designed Monte Carlo algorithms can more efficiently sample the rugged free energy landscape characteristic of glassy systems. After a brief overview of Monte Carlo studies of glass-formers, we define and implement a series of Monte Carlo algorithms in a three-dimensional model of polydisperse hard spheres. We show that the standard local Metropolis algorithm is the slowest, and that implementing collective moves or breaking detailed balance enhances the efficiency of the Monte Carlo sampling. We use time correlation functions to provide a microscopic interpretation of these observations. Seventy years after its invention, the Monte Carlo method remains the most efficient and versatile tool to compute low-temperatures properties in supercooled liquids. Monte Carlo method ; Statistical physics ; Metropolis–Hastings algorithm ; Materials science ; Markov chain Monte Carlo ; Physics ; Mathematics ; Statistics Glass properties and applications ; Material Dynamics and Properties ; Material Science and Thermodynamics
Authors: Xiaoxue Wang | Guohui Wang | Yu-an Jing | Kai Zheng | Rongqiao Wang | Xiuchun Liu | Kai Gao | Jingli Sun | Yong Yuan | Fandi Meng
Source: Preprints.org (preprint, 2024-06-21)
Field: Materials Science — Biomaterials

Aging Behaviors of Organic Electrophoretic Coating on Magnesium Alloy Organic electrophoretic coatings have gained significant attention due to their ability to provide a uniform and controlled coating thickness, high coating adhesion, and excellent corrosion protection properties. In this work, to investigate the aging behaviors of an organic electrophoretic coating for magnesium alloys, water absorption kinetics curves of the coatings after immersion in 3.5 wt.% NaCl at 20℃ and 40℃ were measured, and parameters such as the saturated water absorption and saturation time of the free film coatings were fitted to determine the densification evolution of the organic coatings. A tensile test was used to test the tensile strength of the organic coating during service to determine the evolution of the strength and toughness of the organic coating. The evolution of wet adhesion of organic coatings with service time was tested by ASTM D4541-02. The impedance spectra of the organic coatings under the above conditions were detected by EIS, and finally, the failure behavior of the organic coatings under immersion was analyzed. Magnesium alloy ; Magnesium ; Electrophoresis ; Materials science ; Coating ; Metallurgy ; Alloy ; Environmental science ; Composite material ; Chemistry ; Chromatography Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Layered Double Hydroxides Synthesis and Applications
Authors: Young Hee Ko | Tae‐Wan Kim | Jong‐il Choi
Source: KSBB Journal (article, 2024-12-31)
Field: Chemistry — Physical and Theoretical Chemistry

Evaluation of Docking Simulation Platforms for Predicting Incorporation Efficiency of Non-Canonical Amino Acids This study evaluated the docking simulation platforms for the incorporation of amber-suppression tRNA synthetase and non-canonical amino acids (ncAAs).Recombinant Escherichia coli harboring mutant green fluorescence proteins and orthogonal amber-suppression tRNA synthetase/ tRNA pair was cultivated with different ncAAs, and the fluorescence and growth were measured.For molecular docking simulation of synthetase and each ncAA, three different platforms were used and the binding affinity predictions were examined.By comparing simulation results with experimental fluorescence protein expression, the reliability of each platform was assessed.AzF exhibited the highest expression levels and strong binding affinity in simulations, while pFF and pAcF showed lower expression and weaker affinity, demonstrating consistent trends between experimental and simulation results.In contrast, BpF displayed high affinity in simulations but low expression levels, which was attributed to ligand positioning outside the active site, as revealed by structural analysis.Among the tested docking platforms, DiffDock-L and DynamicBind showed better predictive accuracy than Autodock Vina.The results obtained in this study will serve as a valuable resource for the effective design for the biosynthesis of recombinant proteins incorporated with non-canonical amino acids. Docking (animal) ; Non canonical ; Computer science ; Chemistry ; Computational biology ; Biology ; Medicine ; Cell biology Various Chemistry Research Topics ; Analytical Chemistry and Chromatography ; Protein purification and stability