jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaoxia Luo | Xianliang Ren | Hongwei Wang
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Efficient adsorption performance of uranium in wastewater by novel MXene material TiVCT<sub><i>x</i></sub> and its aerogel composites This work focuses on the application potential of novel MXene materials in the field of uranium-containing wastewater adsorption, particularly addressing gaps in existing research. Ultra-thin layered TiVCT <sub><i>x</i></sub> was selected as the core adsorbent to thoroughly investigate its adsorption performance of uranium(U(vi))-containing wastewater. By compounding with sodium alginate, we successfully prepared easily recoverable aerogel beads and evaluated their adsorption capacity for ultra-low concentrations of U(vi) in seawater. The findings of this study reveal that TiVCT <sub><i>x</i></sub> exhibits optimal adsorption capacity for U(vi) in a weakly acidic environment with a pH of 5.59, and its maximum adsorption capacity for U(vi) reaches up to 336 mg g<sup>-1</sup>, demonstrating superior performance when it comes to other MXene materials. Further research reveals that the adsorption mechanism involves the synergistic effect of electrostatic adsorption and reduction adsorption, exhibiting monolayer adsorption characteristics, and the adsorption process is a spontaneous endothermic reaction. Notably, in simulated complex seawater environments, even when the U(vi) concentration is as low as, for instance, 3.3 μg L<sup>-1</sup>, 50 mg of aerogel beads can still achieve an adsorption capacity of 3.89 mg g<sup>-1</sup> for 60 L of seawater. These findings underscore the outstanding performance of TiVCT <sub><i>x</i></sub> as a novel MXene material in U(vi) adsorption and its broad potential for practical applications. Aerogel ; Adsorption ; Uranium ; Wastewater ; Materials science ; Composite material ; Chemical engineering ; Waste management ; Chemistry ; Metallurgy ; Organic chemistry ; Engineering MXene and MAX Phase Materials ; Radioactive element chemistry and processing ; Nuclear materials and radiation effects
Authors: A. L. Dobryakov | Daria Schriever | Martin Quick | J. Luis Pérez Lustres | Ilya N. Ioffe | Sergey A. Kovalenko
Source: Journal of the American Chemical Society (article, 2024-11-12)
Field: Chemistry — Physical and Theoretical Chemistry

Photoisomerization Paths of α,ω-Diphenylpolyenes: Reaction Rate Dependence on Temperature, Excitation Wavelength, and Deuteration The photoisomerization rate <i>k</i><sub>iso</sub> of <i>trans</i>-stilbene (tS) and trans-trans-diphenylbutadiene (ttD) is studied in solution and compared to that in jet/gas. Rice-Ramsperger-Kassel-Marcus (RRKM) theory correctly predicts the tS rate in jet, <i>k</i><sub>RRKM</sub> = <i>A</i><sub>m </sub>exp(-<i>E</i><sub>in</sub>/<i>kT</i><sub>m</sub>) with <i>E</i><sub>in</sub> = 1398 cm<sup>-1</sup>, and <i>A</i><sub>m</sub> = 1.8 ps<sup>-1</sup> corresponding to frequency ν<sub>iso</sub> = 60 cm<sup>-1</sup> of the reactive mode, <i>T</i><sub>m</sub> being the molecular temperature. However, the behavior in solution cannot be explained by the RRKM rate alone. In solution the rate <i>k</i><sub>iso</sub> = <i>A</i><sub>S </sub>exp(-<i>E</i><sub>b</sub>/<i>kT</i><sub>S</sub>) has a similar form, but depends mainly on solvent temperature <i>T</i><sub>S</sub> and proceeds much faster, <i>A</i><sub>S</sub> = 19 ps<sup>-1</sup>, <i>E</i><sub>b</sub> = 1520 cm<sup>-1</sup> in <i>n</i>-hexane. Moreover, excitation at high excess energy, resulting in molecular temperature <i>T</i><sub>m</sub> = 607 K, affects the rate only slightly, unlike in jet, and contrary to common theoretical models. The experimental results clearly indicate two isomerization paths in solution: via relatively slow intramolecular activation <i>A</i><sub>m</sub> ∼ 1 ps<sup>-1</sup>, and by much faster solvent activation <i>A</i><sub>S</sub> = 18 ps<sup>-1</sup> due to solute-solvent interactions (collisions). The data in <i>n</i>-alkanes confirm previously established power dependence <i>k</i><sub>iso</sub> ∼ η<sup>α</sup> on viscosity η, with α = 0.30 for tS, and α = 0.35 for ttD. With <i>E</i><sub>η</sub> being the viscosity barrier, its contribution to <i>E</i><sub>b</sub> can be isolated, giving the intramolecular barrier <i>E</i><sub>in</sub> = (<i>E</i><sub>b</sub> - α<i>E</i><sub>η</sub>), slightly lower than in jet/gas, probably due to the dispersive/induction interactions in solution. Chemistry ; Photoisomerization ; Excitation ; Wavelength ; Photochemistry ; Isomerization ; Optics ; Organic chemistry ; Catalysis Photochemistry and Electron Transfer Studies ; Advanced Chemical Physics Studies ; Photochromic and Fluorescence Chemistry
Authors: Tianshi Feng | Qingyang Wang | Sarath Adapa | Renkun Chen
Source: International Journal of Heat and Mass Transfer (article, 2024-01-31)
Field: Materials Science — Ceramics and Composites

A model to separate conduction and radiation in high temperature laser flash measurements for semi-transparent materials Thermal conduction ; Thermal diffusivity ; Materials science ; Laser flash analysis ; Thermal conductivity ; Flash (photography) ; Laser ; Heat transfer ; Thermal ; Thermal radiation ; Radiation ; Flash-lamp ; Optics ; Thermal conductivity measurement ; Composite material ; Thermodynamics ; Optoelectronics ; Physics Glass properties and applications ; Thermography and Photoacoustic Techniques ; High-Temperature Coating Behaviors
Authors: Mahsa Mahmoodi | B. Aslibeiki | Sagnik Ghosh | Leila Hasani | Sawssen Slimani | L. Vattuone | Davide Peddis | Tapati Sarkar
Source: Advanced Sustainable Systems (article, 2024-09-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Apple Tree Root‐Derived Biochar/Iron Oxide Triphasic Nanocomposite for Wastewater Treatment and Microwave Absorption Abstract In this work, two major sources of pollution: (1) Water pollution due to heavy metals, and (2) Electromagnetic wave (EMW) pollution, often regarded as the fourth category of pollution (after air, water, and soil pollution) are addressed. A unique bio‐based triphasic nanocomposite (Fe 3 O 4 /α‐Fe 2 O 3 /carbon) is synthesized and its superior properties are demonstrated to address both types of environmental pollution. The nanocomposite, derived from lightweight apple tree roots, is used for Pb (II) ion removal from aqueous solutions via adsorption and magnetic separation. The biomass‐derived highly porous biochar decorated with iron‐oxide showed adsorption efficiency of nearly 100% and corresponding capacity of 149 mg.g −1 under optimal conditions for initial Pb (II) concentration of 50 mg.L −1 . Furthermore, a remarkable adsorption capacity of 731 mg.g −1 is achieved using lower amount of the adsorbent for a slightly lower efficiency (97%). In addition, the mesoporous composite showed excellent EMW absorption efficiency with effective absorption bandwidth of 7.8 GHz and reflection loss of −61.7 dB, arising from very good impedance matching, and high dielectric and magnetic losses. This work establishes the multifunctional properties of the synthesized composite, and addresses the UN Sustainable Development Goal (SDG) 6 (Clean water and sanitation) and SDG 13 (Climate action, including pollution management). Biochar ; Nanocomposite ; Absorption (acoustics) ; Microwave ; Tree (set theory) ; Wastewater ; Materials science ; Pulp and paper industry ; Iron oxide ; Oxide ; Chemistry ; Environmental science ; Composite material ; Metallurgy ; Environmental engineering ; Organic chemistry ; Mathematics ; Engineering Electromagnetic wave absorption materials ; Coastal Management and Development
Authors: Florian Kerber | Uwe Schuhmacher | Jana Hubálková | Nora Brachhold | Eckhard Rimpel | Christos G. Aneziris
Source: Journal of the European Ceramic Society (article, 2024-08-16)
Field: Materials Science — Materials Chemistry

Degradation of mechanical properties of MgO-spinel bricks after pre-treatment in hydrogen-containing atmospheres at different temperatures The current climate policy raises targets to reduce CO 2 emissions, i.a. by using “green” hydrogen as a power source. However, the resulting water vapor-containing atmosphere raises uncertainties regarding its impact on the properties of refractory materials during their production and application. Therefore, this study investigates the effect of pre-treatment of unsintered MgO-spinel bricks with flue gas from firing with hydrogen, natural gas and a mixture of both at different temperatures followed by sintering in an industrial furnace as well as during differential scanning calorimetry (DSC). While the splitting tensile strength of the bricks was unaffected for a pre-treatment at 200 °C, the samples pre-treated with hydrogen at 600 °C revealed a decreased strength of about 14.5% compared to those pre-treated with natural gas at 600 °C. DSC results indicated that, besides brucite formation, the formation of additional phases (probably magnesium-silicates) also play a non-negligible role for this strength degradation. • Pre-treatment of MgO-spinel bricks with hydrogen affects their mechanical properties. • The hydrogen effect on the splitting tensile strength (STS) depends on temperature. • At 200 °C, the STS after hydrogen pre-treatment was improved compared to natural gas. • At 600 °C, the STS after hydrogen pre-treatment was reduced compared to natural gas. • Besides brucite, the formation of magnesium-silicates also plays an important role. Spinel ; Materials science ; Degradation (telecommunications) ; Hydrogen ; Metallurgy ; Chemical engineering ; Composite material ; Mineralogy ; Chemistry Magnesium Oxide Properties and Applications ; Recycling and utilization of industrial and municipal waste in materials production ; Iron and Steelmaking Processes
Authors: Sarabpreet Singh | Mahdi Ghafariasl | Hsin‐Yu Ko | Sampath Gamage | Robert A. DiStasio | Michael Snure | Yohannes Abate
Source: Advanced Materials Interfaces (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Substrate Induced van der Waals Force Effects on the Stability of Violet Phosphorus Abstract Since the first isolation of graphene, the importance of van der Waals (vdW) interactions has become increasingly recognized in the burgeoning field of layered materials. In this work, infrared nanoimaging techniques and theoretical modeling are used to unravel the critical role played by interfacial vdW interactions in governing the stability of violet phosphorus (VP)—a recently rediscovered wide bandgap p‐type semiconductor—when exfoliated on different substrates. It is demonstrated that vdW interactions with the underlying substrate can have a profound influence on the stability of exfoliated VP flakes and investigate how these interactions are affected by flake thickness, substrate properties (e.g., substrate hydrophilicity, surface roughness), and the exfoliation process. These findings highlight the key role played by interfacial vdW interactions in governing the stability and physical properties of layered materials, and can be used to guide substrate selection in the preparation and study of this important class of materials. van der Waals force ; Exfoliation joint ; Materials science ; Substrate (aquarium) ; Graphene ; Nanotechnology ; Chemical physics ; Chemical engineering ; Molecule ; Chemistry ; Organic chemistry Graphene research and applications ; 2D Materials and Applications ; Ga2O3 and related materials
Authors: Ke Cheng | Lingfei Qu | Zhiqiang Mao | Rong Liao | Yang Wu | Amin Hassanvand
Source: Scientific Reports (article, 2024-09-06)
Field: Chemistry — Inorganic Chemistry

Biosorption of thorium onto Chlorella Vulgaris microalgae in aqueous media Thorium biosorption by a green microalga, Chlorella Vulgaris, was studied in a stirred batch reactor to investigate the effect of initial solution pH, metal ion concentration, biomass dosage, contact time, kinetics, equilibrium and thermodynamics of uptake. The green microalgae showed the highest Th adsorption capacity at 45 °C for the solution with a thorium concentration of 350 mg L<sup>-1</sup> and initial pH of 4. The amount of uptake raised from 84 to 104 mg g<sup>-1</sup> as the temperature increased from 15 to 45 °C for an initial metal concentration of 75 mg L<sup>-1</sup> at pH 4. Transformation Infrared Spectroscopy (FTIR) was employed to characterize the vibrational frequency changes for peaks related to surface functional groups. Also, the scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDX) were used to determine the morphological changes and elemental analysis of the biosorbent before and after the sorption process. The Langmuir isotherm was in perfect agreement with the equilibrium empirical data of thorium biosorption and the highest sorption capacity of the Chlorella Vulgaris microalgae was determined as 185.19 mg g<sup>-1</sup>. Also, the results of kinetic studies show that the thorium biosorption process follows a pseudo-second-order kinetic model. The negative value of ΔG<sup>0</sup> indicates spontaneity and the positive values of ΔH<sup>0</sup> indicate the endothermic nature of the adsorption process. Biosorption ; Chlorella vulgaris ; Thorium ; Aqueous solution ; Chlorella ; Aqueous medium ; Chemistry ; Algae ; Environmental chemistry ; Botany ; Environmental science ; Nuclear chemistry ; Biology ; Adsorption ; Materials science ; Uranium ; Sorption ; Organic chemistry ; Metallurgy Radioactive element chemistry and processing
Authors: Qingcheng Yang | Arkadz Kirshtein
Source: Journal of the American Ceramic Society (article, 2024-11-28)
Field: Materials Science — Materials Chemistry

A thermodynamically consistent phase‐field‐micromechanics model of sintering with coupled diffusion and grain motion Abstract Sintering is crucial for processing ceramic and metallic powders into solid objects, and understanding microstructure evolution is essential for manufacturing tailored products. While various phase‐field models have been proposed to simulate microstructure evolution in solid‐state sintering, correctly incorporating the crucial grain‐motion‐induced densification mechanism remains challenging. This issue stems from an ad hoc treatment of the micromechanics of grain motion, where the thermodynamical driving force is not derived from the system's free energy. This study introduces a novel phase‐field‐micromechanics model of sintering (PFMMS) that addresses this long‐standing challenge. The PFMMS defines a unified energy law, deriving governing equations using variational principles, ensuring thermodynamic consistency. The driving force for grain motion is derived from the system's free energy, eliminating non‐densifying phenomena that may occur in existing models and ensuring energy reduction. This approach represents a significant advancement over our previous work, which was experimentally validated. The PFMMS is verified against theoretical and numerical benchmarks, capturing intrinsic stress distribution and system‐size‐independent shrinkage strain while maintaining thermodynamic equilibrium states. These results meet essential requirements for a consistent and reliable sintering model, offering potential applications in the manufacturing of high‐performance ceramics and metals with precisely controlled microstructures. Micromechanics ; Sintering ; Materials science ; Microstructure ; Ceramic ; Mechanics ; Grain size ; Grain growth ; Shrinkage ; Phase (matter) ; Composite material ; Physics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgy and Material Forming
Authors: R. Santos-Güemes | C.J. Ortiz | Javier Segurado
Source: Journal of Nuclear Materials (article, 2024-03-20)
Field: Materials Science — Materials Chemistry

An FFT based approach to account for elastic interactions in OkMC: Application to dislocation loops in iron Object kinetic Montecarlo (OkMC) is a fundamental tool for modeling defect evolution in volumes and times far beyond atomistic models. The elastic interaction between defects is classically considered using a dipolar approximation but this approach is limited to simple cases and can be inaccurate for large and close interacting defects. In this work a novel framework is proposed to include exact elastic interactions between defects in OkMC valid for any type of defect and anisotropic media. In this method, the elastic interaction energy of a defect is computed by volume integration of its elastic strain multiplied by the stress created by all the other defects, being both fields obtained numerically using a FFT solver. The resulting interaction energies reproduce analytical elastic solutions and show the limited accuracy of dipole approaches for close and large defects. The OkMC framework proposed is used to simulate the evolution in space and time of self-interstitial atoms and dislocation loops in iron. It is found that including the anisotropy has a quantitative effect in the evolution of all the type of defects studied. Regarding dislocation loops, it is observed that using the exact interaction energy result in higher interactions than using the dipole approximation for close loops. Dislocation ; Fast Fourier transform ; Materials science ; Crystallography ; Physics ; Condensed matter physics ; Computer science ; Chemistry ; Algorithm Microstructure and mechanical properties ; Fusion materials and technologies ; Metal and Thin Film Mechanics
Authors: Anis Chiout | A. Tempez | Thomas Carlier | Marc Chaigneau | Fabian Cadiz | A. C. H. Rowe | Biyuan Zheng | Anlian Pan | Marco Pala | Fabrice Oehler | Abdelkarim Ouerghi | Julien Chaste
Source: Advanced Optical Materials (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

High Strain Engineering of a Suspended WSSe Monolayer Membrane by Indentation and Measured by Tip‐Enhanced Photoluminescence Abstract Straintronics involves the manipulation and regulation of the electronic characteristics of 2D materials through the use of macro‐ and nano‐scale strain engineering. In this study, an atomic force microscope (AFM) coupled with an optical system is used to perform indentation measurements and tip‐enhanced photoluminescence (TEPL), allowing to extract the local optical response of a suspended monolayer membrane of ternary WSSe at various levels of deformation, up to strains of 10%. The photoluminescence signal is modeled considering the deformation, stress distribution, and strain dependence of the WSSe band structure. An additional TEPL signal is observed that exhibits significant variation under strain, with 64 meV per percent of elongation. This peak is linked to the highly strained 2D material lying right underneath the tip. The amplification of the signal and its relation to the excitonic funneling effect are discussed in a more comprehensive model. The diffusion caused by Auger recombination against the radiative excitonic decay will also be compared. TEPL is used to examine and comprehend the local physics of 2D semi‐conducting materials subjected to extreme mechanical strain. Chemical vapor deposition‐fabricated 2D ternaries possess high strain resistance, comparable to the benchmark MoS 2 , and a high Young's modulus of 273 GPa. Materials science ; Photoluminescence ; Monolayer ; Deformation (meteorology) ; Indentation ; Composite material ; Strain (injury) ; Optoelectronics ; Nanotechnology ; Optics 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Haiyan Huang | Andrew McGrath | Christopher O. Audu | Tim Cernak
Source: Chem (article, 2024-07-30)
Field: Materials Science — Biomaterials

Catalyst: Systems chemistry links reactions to molecular function Catalysis ; Function (biology) ; Chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Biology ; Evolutionary biology Supramolecular Self-Assembly in Materials ; Porphyrin and Phthalocyanine Chemistry ; Chemical Synthesis and Analysis
Authors: Vikrant Jayant | Mohd Yusuf
Source: Discover Chemistry. (article, 2024-11-25)
Field: Chemistry — Physical and Theoretical Chemistry

Insights into polymorphism and inclusion properties in organic compounds Polymorphism is critical in applied sectors like pharmaceuticals and specialized industries due to the distinct physicochemical properties of different polymorphs. Despite advances in analytical techniques, understanding polymorphism and inclusion properties in organic compounds remains challenging. Polymorphism is especially true for all flexible pharmaceutical compounds, which are difficult to crystallize into single, pure forms by the formation of solvates. So, the challenge of compounds to fabricate the polymorphs without the formation of solvates making it hard to distinguish them experimentally. Thus, a significant research gap emerges with the limited information to generate polymorphs of the solvates compounds accurately using current research. So, further study is needed on templating strategies and designing of the host molecules, and crystallization conditions to better control polymorph formation. Addressing these gaps will deepen the understanding and application of polymorphism of pure organic compounds. This work explores polymorphism and inclusion properties in terms of stability, characterization, and physical and chemical properties, aiming to provide a foundation for future research and support in the development of new models for novel lead compounds. Polymorphism (computer science) ; Crystallization ; Inclusion (mineral) ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Mineralogy ; Biochemistry Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Thermal and Kinetic Analysis
Authors: Hoang Vinh Tran | Tuan Khac Nguyen | Chinh Dang Huynh
Source: Zeitschrift für anorganische und allgemeine Chemie (review, 2024-10-04)
Field: Materials Science — Materials Chemistry

Fe<sup>III</sup>‐Based Nanomaterials: A Nanozyme Layer with Peroxidase‐Like Activity for Chemical and Biosensors Applications: A Review Abstract The peroxidase with the most commonly is horseradish peroxidase ‐HRP, with its activity is degradation of hydrogen peroxide into reactive oxygen species (ROS), which is widely used in bio‐catalyzing processes, chemical/biosensors, environments treatments and electrochemical analysis. Unfortunately, by the natural origin, peroxidases are easily losing their activities when the pH is too high or too low, or they are easily inactive when exposing under the light or working temperature above 50 °C. In addition, because of it is a biological molecule, HRP usually loses its activity over time of storage. Therefore, there have been many ideas for synthesizing and using of nanomaterials with HRP‐mimicking activity, which are named nanozymes, to replacing of HRP in biosensor catalysis, organic decomposition catalysis, photocatalysis, synthesis of materials or pharmaceutical synthesis. Using nanozymes give a lot of benefits because of nanozymes are more stable and they usually have stronger catalytic activities than that of natural enzymes. Among of them, Fe (III) ‐based peroxidase nanozymes (Fe (III) PONs) are widely used thanks to simple synthesis processes, costly, easy for storage and using. This review focuses on the synthesis, specific properties and applications of Fe (III) PONs, specially in chemical and biosensor applications. Nanomaterials ; Peroxidase ; Biosensor ; Layer (electronics) ; Nanotechnology ; Chemistry ; Materials science ; Environmental chemistry ; Biochemistry ; Enzyme Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Electrochemical sensors and biosensors