jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Saloua Helali | M. Rashad | Anouar Ben Mabrouk | Munirah A. A. Alanazi | Manahil SidAhmed Mustafa
Source: Materials (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Structural Analysis and Adsorption Studies of (PbO, MgO) Metal Oxide Nanocomposites for Efficient Methylene Blue Dye Removal from Water In the present work, magnesium oxide (MgO) and lead oxide (PbO) nanoparticles were prepared by the co-precipitation method. Their structural parameters and morphology were investigated using XRD, HRTEM, and FTIR. The formation of the phases was seen to have small average crystallite sizes and an orthorhombic crystal structure for both MgO and PbO nanoparticles. The results of HR-TEM showed irregularly shaped nanoparticles: quasi-spherical or rod-like shapes and spherical-like shapes for MgO and PbO nanoparticles, respectively. The produced nanoparticles' size using X-ray diffraction analysis was found to be 17 nm and 41 nm for MgO and PbO nanoparticles, respectively. On the other hand, it was observed from the calculations that the optical band gap obeys an indirect allowed transition. The calculated values of the band gap were 4.52 and 4.28 eV for MgO and PbO NPs, respectively. The MB was extracted from the wastewater using the prepared composites via absorption. Using a variety of kinetic models, the adsorptions were examined. Out of all the particles, it was discovered that the composites were best. Furthermore, of the models currently under consideration, the pseudo-second-order model best fit the degradation mechanism. The resultant composites could be beneficial for degrading specific organic dyes for water purification, as well as applications needing a wider optical band gap. Materials science ; Nanoparticle ; Crystallite ; Orthorhombic crystal system ; High-resolution transmission electron microscopy ; Nanocomposite ; Oxide ; Band gap ; Chemical engineering ; Methylene blue ; Adsorption ; Precipitation ; Crystal structure ; Composite material ; Nanotechnology ; Transmission electron microscopy ; Crystallography ; Photocatalysis ; Physical chemistry ; Metallurgy ; Organic chemistry ; Chemistry ; Catalysis Magnesium Oxide Properties and Applications ; Advanced Photocatalysis Techniques ; Laser-Ablation Synthesis of Nanoparticles
Authors: Asma S. Al‐Wasidi | Ehab A. Abdelrahman | Khalil ur Rehman | Fawaz A. Saad | Alaa M. Munshi
Source: Scientific Reports (article, 2024-11-28)
Field: Chemistry — Organic Chemistry

Efficient removal of crystal violet and acid red 88 dyes from aqueous environments using easily synthesized copper ferrite nanoparticles This study details the synthesis and application of magnetic copper ferrite (CuFe<sub>2</sub>O<sub>4</sub>) nanoparticles for the efficient removal of acid red 88 and crystal violet dyes from aqueous solutions. Utilizing a combustion method, nanoparticles were synthesized with succinic and malic acids as fuels, yielding samples with crystallite sizes of 28.54 ± 0.90 nm for the sample synthesized with malic acid and 19.79 ± 0.75 nm for the sample synthesized with succinic acid. Optimum removal conditions were found at a pH of 2 for acid red 88 and pH 10 for crystal violet, with a contact time of 80 min and an adsorbent dosage of 0.05 g in a 100 mL solution. Under these conditions, the sample synthesized using succinic acid achieved sorptive capacities of 452.49 mg/g for acid red 88 and 446.43 mg/g for crystal violet, while the sample synthesized using malic acid reached 408.16 mg/g and 374.53 mg/g, respectively. Both adsorption processes followed the pseudo-second-order kinetic model and aligned with the Langmuir isotherm. Thermodynamic analysis confirmed the process as exothermic and spontaneous. Practical trials demonstrated removal efficiencies above 95% for both dyes in real wastewater samples, underscoring the method's practical potential in water purification applications. Crystal violet ; Succinic acid ; Aqueous solution ; Malic acid ; Adsorption ; Nuclear chemistry ; Langmuir adsorption model ; Nanoparticle ; Chemistry ; Copper ; Prussian blue ; Materials science ; Citric acid ; Nanotechnology ; Organic chemistry ; Electrochemistry Nanomaterials for catalytic reactions ; Magnetic Properties and Synthesis of Ferrites ; Copper-based nanomaterials and applications
Authors: Wenlin Zhong | Lang Yang | Feng Rao | Liangzhou Tong | Haipeng Feng
Source: Minerals (article, 2024-03-29)
Field: Materials Science — Biomaterials

Efficient Extraction of Lithium from Calcined Kaolin Lithium Clay with Dilute Sulfuric Acid In this study, the structure and phase transition of kaolin lithium clay at different calcination temperatures were studied and discussed; subsequently, the effects of Li leaching with sulfuric acid under various factors were investigated in detail. The experimental results indicated that an optimal Li leaching rate of 81.1% could be achieved when kaolin lithium clay was calcined at 600 °C for 1 h, followed by leaching with 15.0% sulfuric acid at 80 °C for 2 h. The TG-DSC, XRD, and SEM analyses showed that the layered structure of the clay was not destroyed during the leaching and calcination processes. During the process of calcination, kaolinite was converted to metakaolinite via dehydroxylation. During the process of leaching, the Al on the surface of the metakaolinite was dissolved by sulfuric acid, resulting in the destruction of the Al-O structure; then, Li+ was exchanged for H+ to the surface of the mineral and entered the solution under the action of diffusion. The leaching kinetics showed that the leaching process was controlled by a diffusion model, and the activation energy (Ea) was 41.3 kJ/mol. The rapid extraction of Li from calcined kaolin lithium clay with sulfuric acid leaching offers a high-efficiency, low-energy-consumption strategy for the utilization of new lithium resources. Calcination ; Sulfuric acid ; Leaching (pedology) ; Kaolinite ; Dissolution ; Inorganic chemistry ; Materials science ; Chemistry ; Nuclear chemistry ; Chemical engineering ; Mineralogy ; Geology ; Catalysis ; Organic chemistry Clay minerals and soil interactions ; Extraction and Separation Processes ; Radioactive element chemistry and processing
Authors: Edward Butler‐Caddle | K. D. G. Imalka Jayawardena | Anjana Wijesekara | Rebecca L. Milot | James Lloyd‐Hughes
Source: Physical Review Applied (preprint, 2024-08-06)
Field: Materials Science — Materials Chemistry

Distinguishing carrier transport and interfacial recombination at perovskite/transport-layer interfaces using ultrafast spectroscopy and numerical simulation In perovskite solar cells, photovoltaic action is created by charge transport layers (CTLs) either side of the light-absorbing metal halide perovskite semiconductor. Hence, the rates for desirable charge extraction and unwanted interfacial recombination at the perovskite-CTL interfaces play a critical role for device efficiency. Here, the electrical properties of perovskite-CTL bilayer heterostructures are obtained using ultrafast terahertz and optical studies of the charge carrier dynamics after pulsed photoexcitation, combined with a physical model of charge carrier transport that includes the prominent Coulombic forces that arise after selective charge extraction into a CTL, and cross-interfacial recombination. The charge extraction velocity at the interface and the ambipolar diffusion coefficient within the perovskite are determined from the experimental decay profiles for heterostructures with three of the highest-performing CTLs, namely <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><a:msub><a:mtext>C</a:mtext><a:mn>60</a:mn></a:msub></a:math>, PCBM and Spiro-OMeTAD. Definitive targets for the further improvement of devices are deduced: fullerenes deliver fast electron extraction, but suffer from a large rate constant for cross-interface recombination or hole extraction. Conversely, Spiro-OMeTAD exhibits slow hole extraction but does not increase the perovskite’s surface recombination rate, likely contributing to its success in solar cell devices. Published by the American Physical Society 2024 Perovskite (structure) ; Ultrashort pulse ; Spectroscopy ; Materials science ; Recombination ; Layer (electronics) ; Transport layer ; Optoelectronics ; Chemical physics ; Nanotechnology ; Optics ; Chemistry ; Physics ; Crystallography ; Laser ; Quantum mechanics Electronic and Structural Properties of Oxides ; Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials
Authors: Michail A. Saragatsis | Eleni Pontiki
Source: Molecules (article, 2024-03-07)
Field: Chemistry — Organic Chemistry

Synthesis and Antioxidant Activities of Novel Pyrimidine Acrylamides as Inhibitors of Lipoxygenase: Molecular Modeling and In Silico Physicochemical Studies The pyrimidine ring is present in various biomolecules such as DNA and RNA bases, aminoacids, vitamins, etc. Additionally, many clinically used drugs including methotrexate and risperidone contain the pyrimidine heterocyclic scaffold as well. Pyrimidine derivatives present diverse biological activities including antioxidant and anticancer activities and can be considered as privileged scaffolds in drug discovery for the treatment of various diseases. Piperidine pyrimidine amides have gained significant attention due to their enzymatic inhibitory activity. Based on our experience and ongoing investigation on cinnamic acid derivatives, their hybrids and substituted pteridines acting as lipoxygenase inhibitors, antioxidants, anti-cancer, and anti-inflammatory agents a series of novel piperidine pyrimidine cinnamic acids amides have been designed and synthesized. The novel hybrids were studied for their antioxidant and anti-inflammatory potential. They exhibit moderate antioxidant activity in the DPPH assay which may be related to their bulkiness. Moreover, moderate to good lipid peroxidation inhibition potential was measured. With regards to their lipoxygenase inhibitory activity, however, two highly potent inhibitors out of the nine tested derivatives were identified, demonstrating IC<sub>50</sub> values of 10.7 μM and 1.1 μM, respectively. Molecular docking studies to the target enzyme lipoxygenase support the experimental results. Pyrimidine ; Chemistry ; Antioxidant ; Lipoxygenase ; DPPH ; Biochemistry ; Docking (animal) ; Enzyme ; Oxadiazole ; Organic chemistry ; Medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Bioactive Compounds and Antitumor Agents
Authors: Yufeng Xiong | Yingjiang Li | X. Z. Cui | Shiwei Li | Xiangdong Peng | Yanyun Ju | Tong Zhou | Rui Feng | Yang Zhang | Zehong Wang | Qing Wang | Lijie Dong
Source: Advanced Functional Materials (article, 2024-12-15)
Field: Materials Science — Polymers and Plastics

Stable Radical Polymers as New Electroactive Materials: Synthesis, Properties, and Emerging Applications Abstract Extensive research over recent decades has demonstrated the feasibility of producing stable radical polymers (SRPs) by exploring structure–stability relationships. Owing to their excellent redox activities and inherent paramagnetic characteristics, SRPs are emerging as key functional materials with considerable potentials for various applications such as in organic electrodes, semiconductors, magnetic materials, and quantum information technologies. Accordingly, this review provides a comprehensive summary of the most widely investigated and representative families of SRPs. Innovative strategies for the design and synthesis of SRPs and the relationship among the physicochemical properties, electronic structures, and resulting functionalities of these polymers are discussed. Moreover, recent advancements in the applications of SRPs are highlighted. Finally, the key challenges in radical chemistry and material functionalization, offering insights into the transformative potential of these materials for future applications, are emphasized. Materials science ; Polymer ; Nanotechnology ; Polymer science ; Composite material Conducting polymers and applications ; Organic Light-Emitting Diodes Research ; Perovskite Materials and Applications
Authors: Ashour M. Ahmed | Islam Saad | M. Abdel Rafea | Mostafa R. Abukhadra
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Synergetic and advanced isotherm investigation for the enhancement influence of zeolitization and β-cyclodextrin hybridization on the retention efficiency of U(<scp>vi</scp>) ions by diatomite In synergetic investigations, the adsorption effectiveness of diatomite-based zeolitic structure (ZD) as well as its β-cyclodextrin (CD) hybrids (CD/ZD) towards uranium ions (U(vi)) was evaluated to examine the influence of the transformation procedures. The retention behaviors and mechanistic processes have been demonstrated through analyzing the steric and energetic factors employing the modern equilibrium approach (a monolayer model with a single energy level). After the saturation phase, the uptake characteristics of U(vi) were dramatically improved to 297.5 mg g<sup>-1</sup> after the CD blending procedure <i>versus</i> ZD (262.3 mg g<sup>-1</sup>) or 127.8 mg g<sup>-1</sup>. The steric analysis indicated a notable increase in binding site levels after the zeolitization steps (<i>N</i><sub>m</sub> = 85.7 mg g<sup>-1</sup>) as well as CD implementation (<i>N</i><sub>m</sub> = 91.2 mg g<sup>-1</sup>). This finding clarifies the reported improvement in the ability of CD/ZD to effectively retain the U(vi) ions. Furthermore, every single active site of the CD/ZD material has the capacity to adsorb around four ions, which are aligned according to a vertical pattern. The energetic aspects, specifically Gaussian energy (<8 kJ mol<sup>-1</sup>) along with retention energy (<40 kJ mol<sup>-1</sup>), validate the regulated influences of the physical mechanistic processes. The physical adsorption of U(vi) seems to depend on various intermolecular forces, such as van der Waals forces, in conjunction with zeolitic ion exchanging pathways (0.6-25 kJ mol<sup>-1</sup>). The thermodynamic assets have been evaluated to confirm the exothermic together with spontaneous adsorption U(vi) by ZD and its blend with CD (CD/ZD). Adsorption ; Steric effects ; Chemistry ; van der Waals force ; Ion ; Cyclodextrin ; Saturation (graph theory) ; Monolayer ; Zeolite ; Chemical engineering ; Stereochemistry ; Physical chemistry ; Chromatography ; Organic chemistry ; Molecule ; Catalysis Radioactive element chemistry and processing ; Extraction and Separation Processes ; Chemical Synthesis and Characterization
Authors: Aria Vahdani | Mehdi Moemeni | Daniel Holmes | Richard R. Lunt | James E. Jackson | Babak Borhan
Source: Journal of the American Chemical Society (article, 2024-07-11)
Field: Materials Science — Materials Chemistry

Mechanistic Insight into the Thermal “Blueing” of Cyanine Dyes In recent work to develop cyanine dyes with especially large Stokes shifts, we encountered a "blueing" reaction, in which the heptamethine cyanine dye <b>Cy7</b> (IUPAC: 1,3,3-trimethyl-2-((1<i>E</i>,3<i>E</i>,5<i>E</i>)-7-((<i>E</i>)-1,3,3-trimethylindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-3<i>H</i>-indol-1-ium) undergoes shortening in two-carbon steps to form the pentamethine (<b>Cy5</b>) and trimethine (<b>Cy3</b>) analogs. Each step blue-shifts the resulting absorbance wavelength by ca. 100 nm. Though photochemical and oxidative chain-shortening reactions had been noted previously, it is simple heating alone or with amine bases that effects this unexpected net C<sub>2</sub>H<sub>2</sub> excision. Explicit acetylene loss would be too endothermic to merit consideration. Our mechanistic studies using <sup>2</sup>H labeling, mass spectrometric and NMR spectroscopic analyses, and quantum chemical modeling point instead to electrocyclic closure and aromatization of the heptamethine chain in <b>Cy7</b> forming Fischer's base <b>FB</b> (1,3,3-trimethyl-2-methyleneindoline), a reactive carbon nucleophile that initiates chain shortening of the cyanine dyes by attack on their polymethine backbones. The byproduct is the cationic indolium species <b>TMP</b> (IUPAC: 1,3,3 trimethyl-2-phenyl indolium). Cyanine ; Chemistry ; Photochemistry ; Endothermic process ; Organic chemistry ; Fluorescence Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications ; Synthesis and biological activity
Authors: Xiaohang Zhu | Mengmeng Liu | Fanxing Bu | Xinyang Yue | Xiang Fei | Yong‐Ning Zhou | Anqi Ju | Jianping Yang | Pengpeng Qiu | Qi Xiao | Chao Lin | Wan Jiang | Lianjun Wang | Xiaopeng Li | Wei Luo
Source: National Science Review (article, 2024-03-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ordered mesoporous nanofibers mimicking vascular bundles for lithium metal batteries Hierarchical self-assembly with long-range order above centimeters widely exists in nature. Mimicking similar structures to promote reaction kinetics of electrochemical energy devices is of immense interest, yet remains challenging. Here, we report a bottom-up self-assembly approach to constructing ordered mesoporous nanofibers with a structure resembling vascular bundles via electrospinning. The synthesis involves self-assembling polystyrene (PS) homopolymer, amphiphilic diblock copolymer, and precursors into supramolecular micelles. Elongational dynamics of viscoelastic micelle solution together with fast solvent evaporation during electrospinning cause simultaneous close packing and uniaxial stretching of micelles, consequently producing polymer nanofibers consisting of oriented micelles. The method is versatile for the fabrication of large-scale ordered mesoporous nanofibers with adjustable pore diameter and various compositions such as carbon, SiO<sub>2</sub>, TiO<sub>2</sub> and WO<sub>3</sub>. The aligned longitudinal mesopores connected side-by-side by tiny pores offer highly exposed active sites and expedite electron/ion transport. The assembled electrodes deliver outstanding performance for lithium metal batteries. Materials science ; Electrospinning ; Mesoporous material ; Nanofiber ; Polystyrene ; Nanotechnology ; Micelle ; Lithium (medication) ; Chemical engineering ; Evaporation ; Copolymer ; Self-assembly ; Polymer ; Composite material ; Aqueous solution ; Catalysis ; Chemistry ; Organic chemistry Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Jiao He | Yang Chen | Ping Hu | Bi‐Qin Wang | Ke‐Qing Zhao | Bertrand Donnio
Source: Journal of Molecular Liquids (article, 2024-10-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Aryl/fluoroaryl-substituted triphenylene discotic liquid crystals: Synthesis, mesomorphism, and photophysical properties • Synthesis of novel aryl- and fluoroaryl-substituted triphenylenes from 2-bromo-3,6,7,10,11-pentakis(hexyloxy)triphenylene. • Suzuki-Miyaura cross-coupling. • Aromatic nucleophilic substitution of perfluoroarenes (S N Ar). • High thermal stability. • Self-organization into hexagonal columnar (Col hex ) mesophase. • Arene-fluorarene intermolecular interactions. • Blue-violet photoluminescence. • Fluorescence red-shift upon fluorination. Fluorine aromatic hydrocarbons are ubiquitous optoelectronic functional materials and their efficient synthetic methods are still the subject of rapid, ongoing development. Here, several aryl- and fluoroaryl-substituted triphenylenes ( Ar - TP / F Ar - TP ) were synthesized via either Suzuki-Miyaura cross-coupling or aromatic nucleophilic substitution (S N Ar) of perfluoroarenes, respectively, starting indifferently from 2-bromo-3,6,7,10,11-pentakis(hexyloxy)triphenylene (Br- TP ). These compounds possess very high thermal stability with initial decomposition temperature over 300 °C, as measured by thermal gravimetric analysis (TGA). Differential scanning calorimetry (DSC), polarized optical microscopy (POM), and small/wide angle X-ray scattering (S/WAXS) revealed that they all self-organize into hexagonal columnar (Col hex ) mesophase over broad temperature ranges, occurring at room temperature for some of them, with higher stability than the archetypical 2,3,6,7,10,11-hexakis(hexyloxy)triphenylene parent compound. Under the combined influence of the conjugated π-system and core-side arm distortion, the clearing temperatures and mesophase ranges increase from phenyl- ( P - TP ), naphthyl- ( N - TP ), to biphenyl-triphenylene ( BP - TP ). The number of fluorine atoms on the side fluoroaryl group also impacts the columnar mesomorphism: the more fluorine atoms, the higher the clearing temperatures and the wider the Col hex phase ranges, concomitantly with increasing arene-fluorarene intermolecular interactions. In addition, these compounds show blue-violet photoluminescence in solution: the largest fluorescent absolute quantum yield is measured for BP - TP (45 %), while the smallest is for 7F N - TP (10 %). Perfluoroaryls tend to lower the LUMO, which results in fluorescence red-shift. The arene-perfluoroarene polar-π interactions improve the physical properties of these F Ar - TP discotic liquid crystals. Triphenylene ; Discotic liquid crystal ; Aryl ; Crystallography ; Columnar phase ; Materials science ; Liquid crystal ; Chemistry ; Liquid crystalline ; Molecule ; Organic chemistry ; Alkyl Liquid Crystal Research Advancements ; Photochemistry and Electron Transfer Studies ; Molecular spectroscopy and chirality
Authors: Helena F. Piedra | Carlos Valdés | Manuel Plaza
Source: Advanced Synthesis & Catalysis (article, 2024-02-01)
Field: Chemistry — Organic Chemistry

Synthesis of Vinyl and 1,3‐Dienyl Sulfones Enabled by Photochemical Excitation of Halogen‐Bonding Complexes Abstract The photochemical catalyst‐free radical‐based synthesis of vinyl and 1,3‐dienyl sulfones is disclosed. Mechanistic investigations support that the transformations rely on a visible‐light‐promoted activation of a halogen‐bonding complex, which is formed between an alkenyl (or 1,3‐dienyl) bromide and a sodium sulfinate salt. The reactions exhibit a wide functional group tolerance (compatible with heteroatoms, electron‐withdrawing and electron‐donating groups), finding application in the structural modification of biologically relevant molecules. Eventually, a continuous flow protocol was developed to upscale these transformations. Chemistry ; Heteroatom ; Halogen ; Halogen bond ; Bromide ; Functional group ; Photochemistry ; Vinyl bromide ; Molecule ; Catalysis ; Combinatorial chemistry ; Polymer chemistry ; Organic chemistry ; Alkyl Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods
Authors: Jidon Jang | Juhwan Noh | Lan Zhou | Geun Ho Gu | John M. Gregoire | Yousung Jung
Source: Matter (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

Synthesizability of materials stoichiometry using semi-supervised learning Stoichiometry ; Computer science ; Materials science ; Chemistry ; Physical chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advanced Materials Characterization Techniques