jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaoyu Mo | Shuangjie Xu | Tongshan Chai | Huaiyu Cheng | Honggang Li | Zuti Zhang | Xinping Long
Source: Physics of Fluids (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

Numerical investigation of hydroxyl radicals produced by a single bubble in jet pump cavitation reactor Jet pump cavitation reactors (JPCRs) have significant potential to be used in water treatment applications. During their operation, the hydroxyl radicals generated by cavitation collapse produce a strong oxidation capacity, which is one of the key mechanisms in disrupting algal cells. In this paper, we investigate the hydroxyl radicals produced by single cavitation bubble in a JPCR. The numerical method includes a bubble dynamic model, molecular diffusion model, energy balance equation, and chemical reaction model for predicting the hydroxyl radical production. Additionally, the pressure distribution within a JPCR is tested and used to analyze the single-bubble performance. The effects of the JPCR operating conditions and structure parameters on hydroxyl radical production are further discussed. Our results indicate that, when the flow rate ratio is positive, the number of hydroxyl radicals is closely related to the development and collapse of the cavitation bubble and reaches a peak value under the critical condition. When the flow rate ratio is negative, the maximum production of hydroxyl radicals appears under backflow stagnation condition. In general, increasing the throat length–diameter ratio and diffuser angle encourages the production of hydroxyl radicals, whereas increasing the area ratio inhibits their generation. Cavitation ; Radical ; Hydroxyl radical ; Bubble ; Jet (fluid) ; Mechanics ; Injector ; Physics ; Volumetric flow rate ; Diffuser (optics) ; Flow (mathematics) ; Thermodynamics ; Chemistry ; Organic chemistry ; Optics Ultrasound and Cavitation Phenomena ; Cavitation Phenomena in Pumps ; Environmental and Industrial Safety
Authors: Weijia Yan | Ruochen Liu | Caleb Fowler | Shiren Wang | Jingjing Qiu
Source: Computational Materials Science (article, 2024-02-28)
Field: Chemistry — Organic Chemistry

Multiphysics modeling of frontal curing-enabled additive manufacturing for carbon fiber/thermoset composites Thermosetting polymer ; Materials science ; Composite material ; Epoxy ; Curing (chemistry) ; Multiphysics ; Finite element method ; Exothermic reaction ; Structural engineering Photopolymerization techniques and applications ; Additive Manufacturing and 3D Printing Technologies ; Epoxy Resin Curing Processes
Authors: H.-Q. Jin | Kenneth M. Merz
Source: ChemRxiv (preprint, 2024-05-31)
Field: Chemistry — Organic Chemistry

Partial to Total Generation of 3D Transition Metal Complexes The design of transition metal complexes has drawn much attention over the years because of their important applications as metallodrugs and functional materials. In this work, we present an extension of our recently reported approach, LigandDiff. The new model, which we call multi-LigandDiff, is more flexible and greatly outperforms its predecessor. This scaffold-based diffusion model allows de novo ligand design either with existing ligands or without any ligand. Moreover, it allows users to predefine the denticity of the generated ligand. Our results indicate that multi-LigandDiff can generate well-defined ligands and has great transferability with regard to transition metals and coordination geometries. In terms of its application, multi-LigandDiff successfully designs 338 Fe(II) SCO complexes from only 47 experimentally validated SCO complexes. And these generated complexes are configurationally diverse and experimentally reasonable. Overall, the results show that multi-LigandDiff is an ideal tool to design novel transition metal complexes from scratch. Transition (genetics) ; Transition metal ; Business ; Chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Electron and X-Ray Spectroscopy Techniques ; Catalysis and Oxidation Reactions
Authors: Bartosz Barzdajn | C.P. Race
Source: Computational Materials Science (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applications Understanding irradiation damage involves a multi-scale and multi-physics approach, integrating data from experiments, simulations and phenomenological models. This paper focuses on its early stages, specifically neutron-induced collision cascades in zirconium, as nuclear-grade zirconium alloys are widely used in fuel assemblies. We have gathered and analysed a significant sample of results from high-fidelity, large-scale molecular dynamics (MD) simulations, employing existing interatomic potentials and the two-temperature model to account for electron–phonon coupling. Our data can be directly applied to higher-scale methods. Furthermore, we carried out a comprehensive statistical analysis of the features associated with the defect production, including the number of defects, their distribution and size of the affected area. As a result, we developed a generative model of collision cascades that is parametric, hierarchical and stochastic, i.e. it takes into account a statistical nature of the phenomenon, is interpretable and shareable. This model has been developed with three primary objectives: to provide a sufficient descriptor of a cascade, to interpolate data obtained from high-fidelity simulations, and to demonstrate that the statistical model can produce representative distributions of primary irradiation defects. The results can be used to generate synthetic inputs for models at longer length and time scales, to provide fast approximations that take into account the morphology of introduced defects, and in general to serve as a powerful analytical tool. Molecular dynamics ; Collision ; Dynamics (music) ; Irradiation ; Nuclear physics ; Neutron ; Materials science ; Statistical physics ; Chemical physics ; Physics ; Chemistry ; Computational chemistry ; Computer science Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear reactor physics and engineering
Authors: Vladimir Kulagin | Yu. Gasparyan
Source: Journal of Nuclear Materials (article, 2024-08-30)
Field: Materials Science — Materials Chemistry

Numerical simulation of deuterium retention in tungsten under ELM-like conditions Tungsten ; Deuterium ; Nuclear engineering ; Materials science ; Nuclear physics ; Chemistry ; Physics ; Metallurgy ; Engineering Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear Physics and Applications
Authors: Xu Liu | Xiaomin Kong | Hao Wen | Yue Wang | Meili Wu | Hongwei Yin | Wei Qin | Manli Wang | Jun Pei | Miaoming Qu
Source: Water Air & Soil Pollution (article, 2024-08-31)
Field: Chemistry — Spectroscopy

Gangue-Based SiO2 Aerogel Used for Pb(II) Adsorption in Wastewater and Mechanism Analysis Aerogel ; Gangue ; Adsorption ; Wastewater ; Mechanism (biology) ; Chemical engineering ; Chemistry ; Materials science ; Environmental science ; Metallurgy ; Physical chemistry ; Environmental engineering ; Engineering ; Physics Aerogels and thermal insulation ; Adsorption and biosorption for pollutant removal ; Supercapacitor Materials and Fabrication
Authors: Pavitha P.A. | Suma Mahesh S. | Sumi V.S. | S. Rijith
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2024-03-11)
Field: Chemistry — Inorganic Chemistry

Insight to the batch reactor design and sorption potential profiling of polymer grafted chitosan embedded silanated halloysite for Th(IV) recovery from aqueous system Endothermic process ; Adsorption ; Sorption ; Aqueous solution ; Chitosan ; Desorption ; Sorbent ; Langmuir adsorption model ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Wastewater ; Materials science ; Organic chemistry ; Environmental science ; Environmental engineering Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Nuclear materials and radiation effects
Authors: Bulat Gizatullin | Carlos Mattea | Siegfried Stapf | Till Wissel | Gerd Buntkowsky
Source: The Journal of Physical Chemistry C (article, 2024-05-15)
Field: Chemistry — Spectroscopy

NMR Relaxation Dispersion of Liquids Adsorbed on Modified Surfaces of SBA-15 Mesoporous Silica The NMR relaxation dispersion of 1H and 2H nuclei in water and alkanes was studied in mesoporous SBA-15 silica in its native state and with modified internal surfaces. By comparison with silica gel of comparable characteristic pore size, a qualitative agreement of the relaxation dispersion was found. In the absence of detectable amounts of paramagnetic centers, intramolecular relaxation is approximated by the model of Reorientations Mediated by Translational Displacements (RMTD), which assumes rigid molecules diffusing along curved surfaces and experiencing long-term memory of their relative orientation due to their polarity. For all liquids, significant relaxation dispersion is found so that the vanishing polarity of alkanes does not allow the assumption of a negligible surface interaction. The difference in dispersion shape between 1H and 2H nuclei, relaxing by dipolar and quadrupolar mechanisms, respectively, allows the reconstruction of the intermolecular contribution to relaxation, which has not yet been studied systematically in porous media. A model based on the relative contributions of intra- and intermolecular interactions as well as hydrogen exchange with OH- and NH2-groups is presented. Mesoporous silica ; Mesoporous material ; Dispersion (optics) ; Adsorption ; Relaxation (psychology) ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Catalysis ; Optics Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Zeolite Catalysis and Synthesis
Authors: Anindita Chakraborty | Rajat Nandi | Diwakar Kumar | H. N. Acharya
Source: ACS Omega (article, 2024-07-19)
Field: Chemistry — Inorganic Chemistry

Investigation on the Drug Release Efficacy of the Ibuprofen-Loaded ZIF-8/Fe<sub>3</sub>O<sub>4</sub> NPs Nanocarrier In this work, a one-pot multicomponent synthesis of the ibuprofen-loaded Fe<sub>3</sub>O<sub>4</sub> nanoparticles-supported zeolitic imidazolate framework-8 (Ibu-ZIF-8/Fe<sub>3</sub>O<sub>4</sub> NPs) nanohybrid was carried out. The ZIF-8/Fe<sub>3</sub>O<sub>4</sub> NPs nanohybrid was used as a drug carrier for the <i>in vitro</i> release of ibuprofen in a PBS solution. The structure and morphology of the synthesized materials were investigated by powder X-ray diffraction (PXRD) analysis, transmission electron microscopy (TEM) analysis, UV-visible absorption studies, FTIR spectroscopy, and thermogravimetric analysis (TGA). The ibuprofen release kinetics was studied by UV-visible spectroscopy. The mechanism of drug delivery was thoroughly investigated and the Higuchi model was found as the best-fitted model for the ibuprofen release study. The 20 wt % Fe<sub>3</sub>O<sub>4</sub> NPs-supported ZIF-8 nanohybrid exhibited more than 95% ibuprofen release efficiency in phosphate buffer saline of pH 7.4 within 2 h. The separation ability of the nanohybrid was very good, and it was easily separated by a simple commercial magnet. In order to investigate the cell viability, the cytotoxicity of ZIF-8, Fe<sub>3</sub>O<sub>4</sub> NPs, and ZIF-8/20 wt % Fe<sub>3</sub>O<sub>4</sub> NPs was investigated using MTT assays against <i>Leishmania donovani</i> promastigotes. The ZIF-8/20 wt % Fe<sub>3</sub>O<sub>4</sub> NPs nanohybrid carrier exhibited a cell growth inhibition effect with a high correlation coefficient and low probability (<i>p</i>) values. The high release of drug molecules may be due to the more open site of the ZIF-8/Fe<sub>3</sub>O<sub>4</sub> NPs nanohybrid. The drug release profile suggests that the nanohybrid can be potentially used as a drug carrier for targeted drug delivery systems. Nanocarriers ; Ibuprofen ; Materials science ; Drug ; Nanotechnology ; Nanoparticle ; Chemical engineering ; Pharmacology ; Medicine Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Nanoparticle-Based Drug Delivery
Authors: Omaymah Alaysuy | Abdullah A.A. Sari | Albandary Almahri | Kamelah S. Alrashdi | Ibrahim S.S. Alatawi | Meshari M. Aljohani | Ali Sayqal | Nashwa M. El‐Metwaly
Source: Arabian Journal of Chemistry (article, 2024-10-28)
Field: Chemistry — Analytical Chemistry

Terbium metal–organic frameworks for the efficient removal of tartrazine food dye from aquatic systems: Thermodynamics, kinetics, isotherm, and box-behnken design optimization The elimination and removal of the yellow food coloring tartrazine dye E-102 (TZ) from aqueous solutions was conducted using stacked nanorods made of Terbium metal–organic frameworks (Tb-MOF). The adsorbent was assessed using various methods including FTIR, BET, XRD, XPS, SEM, and TEM. The results showed that the surface area decreased from 1123.07 to 762.8 m2.g−1, the pore volume reduced from 4.02 to 2.6 cc/g, and the pore size decreased from 7.8 to 3.2 nm after adsorption. The reduction in surface area, pore volume, and pore size post-TZ dye adsorption indicates that some of the adsorption mechanisms took place through the pores of the adsorbent. Examined the impact of temperature, pH, initial dye concentration, and contact time on the removal of TZ dye. The adsorption of TZ was found to conform to the Langmuir isotherm and pseudo-second-order kinetic model. The maximum adsorption capacity for TZ was determined to be 817.63 mg/g. The resulting pHzpc value of 5.36 indicates that adsorption of anionic dyes, such as TZ dye, is advantageous at pH levels below 5.36. Moreover, the adsorption process exhibited an adsorption energy of 23.78 kJ/mol, suggesting the presence of a chemisorption mechanism. The thermodynamic parameters calculated indicate that the adsorption processes are both spontaneous and endothermic. It is advisable to utilize the Tb-MOF adsorbent for a total of five cycles, as the adsorbent’s ability to regenerate suggests that treating industrial wastewater can be achieved easily and efficiently. The efficiency of the adsorption process was enhanced through optimization using the Box-Behnken Design (BBD). Chemistry ; Tartrazine ; Box–Behnken design ; Kinetics ; Terbium ; Thermodynamics ; Chemical engineering ; Chromatography ; Response surface methodology ; Organic chemistry Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Mercury impact and mitigation studies
Authors: Miriam Koppel | Rasmus Palm | Riinu Härmas | Mark T. F. Telling | Manh Duc Le | T. Guidi | Kenneth Tuul | Maarja Paalo | Laura Kalder | Jacek Jagiełło | Tavo Romann | Jaan Aruväli | Martin Må̊nsson | Enn Lust
Source: Carbon (article, 2024-01-06)
Field: Materials Science — Materials Chemistry

Disentangling the self-diffusional dynamics of H2 adsorbed in micro- and mesoporous carbide-derived carbon by wide temporal range quasi-elastic neutron scattering Understanding the processes guiding the confinement of adsorbed H2 in different porous structures is vital for the development of adsorbents for effective cryo-adsorptive H2 storage systems. Quasi-elastic neutron scattering (QENS) is applied over a wide range of timescales (0.2 ps – 150 ps) to determine different self-diffusion mechanisms of H2 adsorbed in a carbide (synthesized from TiC via the sol-gel method) derived carbon (sol-gel TiC-CDC) adsorbent with hierarchical porous structure. The bulk and porous structure is characterized by gas adsorption, Raman spectroscopy, and wide-angle X-ray scattering methods. Sol-gel TiC-CDC belongs to a series of CDCs that have been previously characterized and where the self-diffusion of adsorbed H2 has been investigated with QENS. Sol-gel TiC-CDC is very mesoporous, has relatively high stacking (2.76 graphenic layers per stack), and small interlayer spacing of graphenic sheets (3.43 Å) in comparison to other CDCs in the series, thus, being a well-ordered highly porous CDC. Restricted rotational self-diffusion of adsorbed H2 is determined in ultramicropores (pore width, w, < 7 Å) and translationally self-diffusing H2 adsorbed in multilayers across multiple timescales are determined in micro- and mesopores (7 Å < w < 500 Å). The microporous and graphenic structure of the CDC does not remarkably affect the self-diffusion of H2 at high surface coverages. The simultaneous determination of adsorbed H2 motions across different timescales allows to analyze the influence of micro- and mesopores under H2 loading conditions, which are close to the ones used in technical applications and are vital for adsorbent optimization. Mesoporous material ; Adsorption ; Materials science ; Microporous material ; Neutron scattering ; Diffusion ; Porosity ; Carbon fibers ; Chemical physics ; Chemical engineering ; Scattering ; Chemistry ; Composite material ; Physical chemistry ; Thermodynamics ; Organic chemistry ; Optics Hydrogen Storage and Materials ; Quantum, superfluid, helium dynamics ; Advanced NMR Techniques and Applications
Authors: Alfan Wijaya | Laila Hanum | Elda Melwita | Aldes Lesbani
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2024-10-30)
Field: Materials Science — Materials Chemistry

CuAl-LDH Modified with Filamentous Macroalgae for Anionic Dyes Removal: A Study on Selectivity, Adsorption Efficiency, and Regeneration Continuous modifications of Layered Double Hydroxides (LDH) materials are essential to enhance their structural stability and improve their capacity for pollutant adsorption, addressing the need for more effective remediation strategies in environmental applications. This research study has proposed the preparation of CuAl-LDH supported filamentous macroalgae of Spirogyra sp. (CuAl-LDH/SA) via coprecipitation and hydrothermal methods. The prepared CuAl-LDH/SA composites were investigated for the adsorption of direct yellow 12 (DY) and remazol red (RR) dyes in batch mode experiments. The structure and morphology of the prepared CuAl-LDH/SA were identified by X-ray Diffraction (XRD), Fourier Transform Infra Red (FT-IR), (Brunauer-Emmett-Teller) BET surface area, Thermogravimetry / Differential Thermal Analyzer (TG/DTA), and Scanning Electron Microscope (SEM). For the adsorption process, the effects of initial pH, contact time, initial concentration, temperature, adsorption selectivity, and adsorbent regeneration, as well as kinetics, isotherms, and thermodynamics were studied. The adsorption selectivity test resulted in the RR dye being more selective compared to DY. The maximum capacities for RR adsorption were 72.464 mg/g (pH = 2, 150 min, 303 K). CuAl-LDH/SA can be regenerated for 4 cycles with a percent removal of 29.32%. The adsorption process followed the intraparticle diffusion kinetics model and Langmuir isotherm. Thermodynamic studies showed that the adsorption of RR using CuAl-LDH/SA was endothermic and spontaneous. The results of this study indicate that CuAl-LDH/SA composite material shows potential material in the removal of anionic dyes from aqueous solutions. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Regeneration (biology) ; Adsorption ; Selectivity ; Chemistry ; Chemical engineering ; Organic chemistry ; Biology ; Cell biology ; Engineering Layered Double Hydroxides Synthesis and Applications ; Extraction and Separation Processes ; Adsorption and biosorption for pollutant removal
Authors: Qingli Chen | Jie Liao | Sihua Zeng | Li Zhou
Source: Materials (article, 2024-05-16)
Field: Chemistry — Analytical Chemistry

Facile Fabrication of Porous Adsorbent with Multiple Amine Groups for Efficient and Selective Removal of Amaranth and Tartrazine Dyes from Water The development of an advanced dye adsorbent that possesses a range of beneficial characteristics, such as high adsorption capacity, swift adsorption kinetics, selective adsorption capability, and robust reusability, remains a challenge. This study introduces a facile method for fabricating an amine-rich porous adsorbent (ARPA), which is specifically engineered for the adsorptive removal of anionic dyes from aqueous solutions. Through a comprehensive assessment, we have evaluated the adsorption performance of ARPA using two benchmark dyes: amaranth (ART) and tartrazine (TTZ). Our findings indicate that the adsorption process reaches equilibrium in a remarkably short timeframe of just 20 min, and it exhibits an excellent correlation with both the Langmuir isotherm model and the pseudo-second-order kinetic model. Furthermore, ARPA has demonstrated an exceptional maximum adsorption capacity, with values of 675.68 mg g<sup>-1</sup> for ART and 534.76 mg g<sup>-1</sup> for TTZ. In addition to its high adsorption capacity, ARPA has also shown remarkable selectivity, as evidenced by its ability to selectively adsorb TTZ from a mixed dye solution, a feature that is highly desirable for practical applications. Beyond its impressive adsorption capabilities, ARPA can be efficiently regenerated and recycled. It maintains a high level of original removal efficiency for both ART (76.8%) and TTZ (78.9%) even after five consecutive cycles of adsorption and desorption. Considering the simplicity of its synthesis and its outstanding adsorption performance, ARPA emerges as a highly promising material for use in dye removal applications. Consequently, this paper presents a straightforward and feasible method for the production of an effective dye adsorbent for environmental remediation. Tartrazine ; Amaranth ; Adsorption ; Fabrication ; Porosity ; Amine gas treating ; Chemical engineering ; Materials science ; Porous medium ; Chemistry ; Chromatography ; Organic chemistry ; Composite material ; Food science ; Medicine Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Julien Sarmet | Fabrice Leroux | Christine Taviot‐Guého | Patrick Gerlach | Camille Douard | Thierry Brousse | Gwenaëlle Toussaint | Philippe Stevens
Source: Journal of Solid State Chemistry (article, 2024-02-03)
Field: Materials Science — Materials Chemistry

Understanding copper sulfide formation from layered template and their use as power electrode materials in aqueous electrolyte Covellite ; Copper sulfide ; Copper ; Electrolyte ; Aqueous solution ; Chemical engineering ; Inorganic chemistry ; Sulfide ; Materials science ; Chemistry ; Electrode ; Metallurgy ; Chalcopyrite ; Physical chemistry Layered Double Hydroxides Synthesis and Applications ; Advanced battery technologies research ; Advancements in Battery Materials