jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ali Rehman | Abdul Naeem | Ijaz Ahmad | Fozia Fozia | Mikhlid H. Almutairi | Madeeha Aslam | Muhammad Israr | Bader O. Almutairi | Zia Ullah
Source: ACS Omega (article, 2023-12-26)
Field: Chemistry — Electrochemistry

Synthesis of Plant-Mediated Iron Oxide Nanoparticles and Optimization of Chemically Modified Activated Carbon Adsorbents for Removal of As, Pb, and Cd Ions from Wastewater This research study was designed with the aim to prepare plant extract-mediated iron oxide nanoparticles (IONPs) and different chemically modified carbon adsorbents from the <i>Parthenium hysterophorus</i> plant and then optimize the carbon adsorbents by evaluating their adsorption applications in wastewater for the selected metal ions like arsenic (As<sup>3+</sup>), lead (Pb<sup>2+</sup>), and cadmium (Cd<sup>2+</sup>). The Fourier transform infrared spectroscopy (FTIR) technique was used to highlight functional groups in plant-mediated IONPs and chemically modified carbon adsorbents. A scanning electron microscopy study was conducted to explain the surface morphology of the adsorbents. Energy-dispersive X-rays was used for elemental analysis and X-ray diffraction for particle size and crystallinity of the adsorbents. From the study, it was found that the best optimum conditions were pH = 5-6, initial concentration of adsorbate of 10 mg/L, dose of adsorbent of 0.01 g, contact time of 90-120 min of adsorbent and adsorbate, and temperature of 25 °C. At optimum conditions, the adsorption capacities of IONPs for arsenic (As) 144.7 mg/g, lead (Pb) 128.01 mg/g, and cadmium (Cd) ions 122.1 mg/g were recorded. The activated carbon at optimum conditions showed adsorption capacities of 46.35 mg/g for As, 121.95 mg/g for Pb, and 113.25 mg/g for Cd ion. At equilibrium, Langmuir, Freundlich Temkin, and Dubinin-Radushkevich isotherms were applied on the experimental adsorption data having the best <i>R</i><sup>2</sup> values (0.973-0.999) by the Langmuir isotherm. High-correlation coefficient <i>R</i><sup>2</sup> values (0.996-0.999) were obtained from the pseudo-second-order for all cases, showing that the adsorption process proceeds through pseudo second-order kinetics. The apparent adsorption energy E value was in the range of 0.24-2.36 kJ/mol. The adsorption capacity of regenerated IONPs for As gradually decreased from 144.8 to 45.67 mg/g, for lead 128.15 to 41.65 mg/g, and cadmium from 122.10 to 31.20 mg/g in 5 consecutive cycles. The study showed that the synthesized IONPs and acid-activated carbon adsorbent were successfully used to remove selected metal ions from wastewater. Adsorption ; Freundlich equation ; Langmuir ; Fourier transform infrared spectroscopy ; Activated carbon ; Nuclear chemistry ; Chemistry ; Langmuir adsorption model ; Arsenic ; Inorganic chemistry ; Materials science ; Chemical engineering ; Organic chemistry Electrochemical Analysis and Applications ; Nanoparticles: synthesis and applications ; Nanotechnology research and applications
Authors: Malathi Challa | Sampath Chinnam | M. R. Ambika | Apurva Nandagudi | Basappa C. Yallur | Vinayak Adimule
Source: Heliyon (article, 2023-01-23)
Field: Chemistry — Inorganic Chemistry

Adsorption efficacy of functionalized Cu-BDC MOFs tethered 2-mercaptobenzimidazole analogue: A comparative study A novel metal-organic framework [MOFs], and 2-[benzo [<i>d</i>]thiazol-2-ylthio)-3-hydroxy acrylaldehyde-Cu-benzene dicarboxylic acid was synthesized by solvothermal method and characterized using <i>p</i>-XRD, FSEM-EDX, TGA, BET, FTIR. The tethered organic linker, 2-[benzo [<i>d</i>]thiazol-2-ylthio)-3-hydroxyacrylaldehyde was commonly known as 2-mercaptobenimidazole analogue [2-MBIA]. Analysis of BET disclosed that addition of 2-MBIA to Cu-benzene dicarboxylic acid [Cu-BDC], reduced the crystallite size from 70.0 nm to 65.90 nm, surface area from 17.95 to 17.02 m<sup>2</sup> g<sup>-1</sup> and enhances the pore size from 5.84 nm with 0.027 cm<sup>3</sup> g<sup>-1</sup> pore volume to 8.74 nm with 0.361 cm<sup>3</sup> g<sup>-1</sup> pore volume. Batch experiments were conducted to optimize pH, adsorbent dosage, and, Congo red (CR) concentration. The adsorption percentage of CR on the novel MOFs was 54%. Adsorption kinetic studies revealed that the uptake adsorption capacity at equilibrium was 184.7 mg/g from pseudo-first-order kinetics which gave a good fit with the experimental data. Intraparticle diffusion model explained the process of the adsorption mechanism: diffusion from the bulk solution onto the porous surface of the adsorbent. Freundlich and Sips models were the best fit models of the several non-linear isotherm models. Temkin isotherm suggested the adsorption of CR on MOFs was of an exothermic nature. Adsorption ; Metal-organic framework ; Freundlich equation ; BET theory ; Chemistry ; Benzene ; Specific surface area ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Diffusion ; Materials science ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Catalysis ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Dendrimers and Hyperbranched Polymers
Authors: Lingyue Zhang | Chuyang Y. Tang | Chu Tang | Huijing Wang | Jianchao Wang | Ruiying Li | Haopeng Feng | Dongbei Yue
Source: Small (article, 2023-09-20)
Field: Materials Science — Surfaces, Coatings and Films

Superhydrophobic Nanoparticles: An Efficiently Selective Adsorbent for Surfactant‐Like Contaminants from Complex Wastewater Matrices Surfactant-like contaminants (SLCs) with distinctive amphiphilic structures have become a global concern in wastewater due to their toxicity and persistency. Despite extensive efforts, achieving efficient and selective SLCs removal remains challenging because of their wide range of molecular weights and complex functional group compositions. Superhydrophobic nanoparticles can potentially tackle this challenge by targeting the long oleophilic chains of SLCs. However, conventional contact angle measurements hinder hydrophobicity characterization and corresponding selectivity research because of the powder morphology of nanoparticles. Herein, the authors offered information regarding the distribution of water molecular probes in surfaces and proposed a quantitative characterization approach based on low-field nuclear magnetic resonance. Through synthesizing superhydrophobic and hydrophilic polydopamine nanospheres with similar morphologies, the selective adsorption potential of superhydrophobic nanoparticles for SLCs is systematically demonstrated. As revealed by the interaction mechanisms, the superhydrophobic surface of nanospheres increased its affinity and selectivity for SLCs adsorption by enhancing hydrophobic interactions. Superhydrophobic modification achieved ten times the adsorption capacity of sodium dodecyl benzene sulfonate, an exemplified surfactant, compared with pristine nanoparticles. By regulated self-polymerization, the superhydrophobic nanospheres are coated onto the surface of a 3D sponge and enable efficient selective SLCs adsorption from highly polluted leachate matrices with long-term stability and reusability. Adsorption ; Pulmonary surfactant ; Wastewater ; Nanoparticle ; Materials science ; Contamination ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Environmental engineering ; Environmental science Surface Modification and Superhydrophobicity ; Membrane Separation Technologies ; Polymer Surface Interaction Studies
Authors: Lina Zhou | Ying Cai | Cailong Ma
Source: Materials (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Experimental Study and Numerical Analysis of Chloride Ion Diffusion in Hydrotalcite Concrete in Chloride Salt Environment Hydrotalcite, known as layered double hydroxides (LDHs), is a new type of admixture used to delay the corrosion of reinforcement. The aim of this study was to investigate the chloride ion diffusion behavior of C30 concrete with varying amounts of calcined hydrotalcite (0%, 2%, 4% and 6%) in a chloride salt environment. The NT-Build 443 test was adopted to characterize the one-dimensional accelerated chloride ion penetration of concrete. The distribution of chloride ion concentration in hydrotalcite concrete with different mix proportions immersed in sodium chloride solution for 30 days and 60 days was determined, and the chloride ion diffusion coefficient and surface chloride ion concentration were fitted based on Fick's second law to establish the chloride ion diffusion model considering the influence of multiple factors. This model was validated using COMSOL Multiphysics finite element software. The results show that concrete mixed with LDHs can meet its compressive strength requirements and that the resistance of concrete with 2% calcined hydrotalcite to chloride ion penetration is the best with a 19.6% increase in the 30-day chloride ion penetration coefficient. The chloride ion diffusion process under chloride salt immersion conditions is in accordance with Fick's second law. The chloride ion concentrations calculated with COMSOL software and the test results are in good agreement, which verifies the reliability of the chloride ion diffusion model. Chloride ; Hydrotalcite ; Materials science ; Diffusion ; Calcination ; Ion ; Brine ; Diffusion process ; Inorganic chemistry ; Chemical engineering ; Composite material ; Chemistry ; Metallurgy ; Thermodynamics ; Organic chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research
Authors: A. Y. Polyakov | E. B. Yakimov | В. И. Николаев | А. И. Печников | Andrey Miakonkikh | Alexander Azarov | In‐Hwan Lee | A.A. Vasil'ev | А. I. Kochkova | Ivan Shchemerov | Andrej Kuznetsov | S. J. Pearton
Source: Crystals (article, 2023-09-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Impact of Hydrogen Plasma on Electrical Properties and Deep Trap Spectra in Ga2O3 Polymorphs In this study, the results of hydrogen plasma treatments of β-Ga2O3, α-Ga2O3, κ-Ga2O3 and γ-Ga2O3 polymorphs are analyzed. For all polymorphs, the results strongly suggest an interplay between donor-like hydrogen configurations and acceptor complexes formed by hydrogen with gallium vacancies. A strong anisotropy of hydrogen plasma effects in the most thermodynamically stable β-Ga2O3 are explained by its low-symmetry monoclinic crystal structure. For the metastable, α-, κ- and γ-polymorphs, it is shown that the net result of hydrogenation is often a strong increase in the density of centers supplying electrons in the near-surface regions. These centers are responsible for prominent, persistent photocapacitance and photocurrent effects. Metastability ; Monoclinic crystal system ; Hydrogen ; Crystallography ; Acceptor ; Plasma ; Spectral line ; Materials science ; Gallium ; Crystal structure ; Chemistry ; Condensed matter physics ; Physics Ga2O3 and related materials ; ZnO doping and properties ; Advanced Photocatalysis Techniques
Authors: Shuai Ma | Dingxi Xue | Qiangqiang Li | Jin Zheng | Chongyang Feng | Guojun Li
Source: Journal of The Electrochemical Society (article, 2023-02-28)
Field: Materials Science — Materials Chemistry

Stress Analysis of Solid Oxide Fuel Cell Electrodes Using Functional Gradient Materials The differences in material properties of different components of solid oxide fuel cells cause high stresses during sintering and operation, functional gradient material electrodes are expected to alleviate this problem. In this study, electrodes with three different material compositions are compared with electrodes using conventional materials, and the residual and thermal stresses are calculated by applying functional gradient materials to single-sided and double-sided electrodes, respectively, and the results are analyzed with the optimization goal of minimizing the stresses to find the optimal functional gradient material composition distribution. The study shows that the functional gradient material electrode can significantly reduce the interfacial stress and alleviate the local stress concentration. When using functional gradient materials for one side of the electrode, a specific material component distribution can reduce the residual stress and thermal stress on the other side, but the stresses may increase on the local side of the electrode. The interfacial stress between layers can be reduced to a maximum of 0.1 MPa when a functional gradient material with a quadratic linear distribution of components is used for both sides of the electrodes. This study has implications for the fabrication of functional gradient materials for SOFC electrodes. Materials science ; Electrode ; Temperature gradient ; Residual stress ; Composite material ; Solid oxide fuel cell ; Stress (linguistics) ; Oxide ; Work (physics) ; Thermal ; Chemistry ; Metallurgy ; Electrolyte ; Thermodynamics Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electronic and Structural Properties of Oxides
Authors: Irfan Mushtaq | Adnan Ahmed
Source: Future Journal of Pharmaceutical Sciences (review, 2023-06-01)
Field: Chemistry — Organic Chemistry

Synthesis of biologically active sulfonamide-based indole analogs: a review Abstract The class of heterocyclic compounds exhibits a variety of pharmacological actions, long employed as an active ingredient in drug design and production. Indole and its derivatives are crucial in medicinal chemistry. Due to its physiological action, it has been gaining a lot of interest by exhibiting antibacterial, anticonvulsant, antifungal, antimalarial, antidiabetic, antidepressant, anticancer, and antimicrobial properties. The indole moiety constitutes a benzene ring fused with a pyrrole ring to form a bicyclic structure with a nitrogen atom as the major component and is produced by a variety of techniques. The sulfonamide analogs of indole usually referred to as sulfa medicines have recently been produced and exhibit strong antimicrobial actions. The goal of this work is to present the most recent methods for synthesizing indole-sulfonamide derivatives, together with data on their reported activities and synthetic scheme from 2010 to 2023. We anticipate that this review will help medicinal chemists rationally develop pharmacologically active derivatives of indole with sulfonamide scaffolds. Graphical Abstract Indole test ; Sulfonamide ; Antimicrobial ; Chemistry ; Combinatorial chemistry ; Ring (chemistry) ; Pyrrole ; Antifungal ; Moiety ; Biological activity ; Stereochemistry ; Organic chemistry ; Biology ; Biochemistry ; In vitro Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Chemical synthesis and alkaloids
Authors: Andrés Mollar-Cuni | Santiago Martı́n | Gregorio Guisado‐Barrios | J.A. Mata
Source: Carbon (article, 2023-02-19)
Field: Chemistry — Organic Chemistry

Dual role of graphene as support of ligand-stabilized palladium nanoparticles and carbocatalyst for (de)hydrogenation of N-heterocycles The hybrid material composed of palladium nanoparticles (PdNPs) functionalized with N-heterocyclic carbene ligands (NHCs) immobilized onto the surface of reduced graphene oxide (rGO) results in an efficient catalytic material towards hydrogenation and dehydrogenation of N-heterocycles. The rGO plays a dual role by acting as a carbocatalyst in acceptorless dehydrogenation of N-heterocycles and as a support for the palladium nanoparticles facilitating its interaction with molecular hydrogen turning this hybrid material into an effective hydrogenation catalyst. Hot filtration experiments support the heterogeneous nature of the process underlining the strong interaction of palladium nanoparticles with the graphene enabled by π-interactions of the ligand with the support. The mild conditions used in both transformations of this system without requiring any additives facilitates its potential application in hydrogen storage technologies in the form of liquid organic hydrogen carriers (LOHCs). At the same time, the hybrid material is a robust and efficient catalytic platform that can be recovered and reused up to eight runs in both transformations without significant deactivation. The use of a single solid catalysts that is recyclable in hydrogen conversion and reconversion through (de)hydrogenation of N-heterocycles paves the way for the development of efficient hydrogen storage materials. Dehydrogenation ; Graphene ; Catalysis ; Palladium ; Hydrogen storage ; Nanoparticle ; Materials science ; Hydrogen ; Oxide ; Ligand (biochemistry) ; Combinatorial chemistry ; Chemical engineering ; Chemistry ; Organic chemistry ; Nanotechnology Nanomaterials for catalytic reactions ; Ammonia Synthesis and Nitrogen Reduction ; Asymmetric Hydrogenation and Catalysis
Authors: Fiby N. Takla | Waleed A. Bayoumi | Shahenda M. El‐Messery | Magda N.A. Nasr
Source: Scientific Reports (article, 2023-08-17)
Field: Chemistry — Organic Chemistry

Developing multitarget coumarin based anti-breast cancer agents: synthesis and molecular modeling study A new series of 7-substituted coumarin scaffolds containing a methyl ester moiety at the C<sup>4</sup>-position were synthesized and tested for their in vitro anti-proliferative activity against MCF-7 and MDA-MB-231 breast cancer cell lines using Doxorubicin (DOX) as reference. Compounds 2 and 8 showed noticeable selectivity against MCF-7 with IC<sub>50</sub> = 6.0 and 5.8 µM, respectively compared to DOX with IC<sub>50</sub> = 5.6 µM. Compounds 10, 12, and 14 exhibited considerable selectivity against Estrogen Negative cells with IC<sub>50</sub> = 2.3, 3.5, and 1.9 µM, respectively) compared to DOX with (IC<sub>50</sub> = 7.3 µM). The most promising compounds were tested as epidermal growth factor receptor and aromatase (ARO) enzymes inhibitors using erlotinib and exemestane (EXM) as standards, respectively. Results proved that compound 8 elicited the highest inhibitory activity (94.73% of the potency of EXM), while compounds 10 and 12 displayed 97.67% and 81.92% of the potency of Erlotinib, respectively. Further investigation showed that the promising candidates 8, 10, and 12 caused cell cycle arrest at G0-G1 and S phases and induced apoptosis. The mechanistic pathway was confirmed by elevating caspases-9 and Bax/Bcl-2 ratio. A set of in silico methods was also performed including docking, bioavailability ADMET screening and QSAR study. Chemistry ; Erlotinib ; Coumarin ; Pharmacology ; IC50 ; Aromatase ; Estrogen receptor ; Epidermal growth factor receptor ; Potency ; Docking (animal) ; Cell growth ; Doxorubicin ; In vitro ; In silico ; Stereochemistry ; Biochemistry ; Receptor ; Breast cancer ; Cancer ; Biology ; Medicine ; Internal medicine Synthesis and biological activity ; Click Chemistry and Applications ; Estrogen and related hormone effects
Authors: Yumeng Liu | Li Li | Liangliang Zhang | Gengxu Han | Zhilin Liu | Jiaxing Huang | Ling Zhang | Jiahuan Luo | Zhu Zhu | Zhen‐An Qiao
Source: Battery energy (article, 2023-01-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Emulsion‐assisted interfacial polymerization strategy: Controllable architectural engineering of anisotropic and isotropic nanoparticles for high‐performance supercapacitors Abstract Anisotropic nanoparticles have attracted extensive attention due to their potential applications in material transport, energy storage, and biopharmaceutical. However, due to the inadequate understanding of microscopic particle formation, controllable asymmetric growth is still a great challenge. Herein, we report a facile emulsion‐assisted interfacial polymerization strategy for the synthesis of nitrogen‐doped porous carbon particles (NPCPs) with tunable anisotropic/isotropic architectures. During the synthesis process, we can form emulsion droplets with different nanostructures directionally through dual routes, thereby assisting and mediating the polymerization and growth process of the monomer to obtain poly‐diaminopyridine nanoparticles with various architectures. The corresponding NPCPs with tunable specific surface area (125–362 m 2 g −1 ), nitrogen content (10%–14%), and diverse morphologies can be acquired by calcination under N 2 atmosphere at 700 °C. The synergetic effect of abundant microporous structures and active nitrogen species content contributes to improve the physicochemical properties, while the unique anisotropic architecture increases the charge diffusion efficiency and enhances the high‐rate stability. Therefore, the resultant NPCPs electrode exhibits a specific capacitance up to 275 F g −1 at 0.2 A g −1 and surface‐area‐normalized capacitance of 83.0 μF cm −2 , indicating a promising material for high‐performance supercapacitors. Supercapacitor ; Materials science ; Chemical engineering ; Microporous material ; Nanoparticle ; Interfacial polymerization ; Calcination ; Emulsion polymerization ; Polymerization ; Emulsion ; Specific surface area ; Nanotechnology ; Capacitance ; Monomer ; Porosity ; Polymer ; Electrode ; Composite material ; Organic chemistry ; Chemistry Supercapacitor Materials and Fabrication ; Covalent Organic Framework Applications ; Conducting polymers and applications
Authors: Assem Barakat | Saeed Alshahrani | Abdullah Mohammed Al‐Majid | Abdullah Saleh Alamary | Matti Haukka | Marwa M. Abu‐Serie | Luís R. Domingo | Sajda Ashraf | Zaheer Ul‐Haq | Mohamed S. Nafie | Mohamed Teleb
Source: Journal of Enzyme Inhibition and Medicinal Chemistry (article, 2023-11-23)
Field: Chemistry — Organic Chemistry

New spiro-indeno[1,2- <i>b</i> ]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights Despite the crucial role of CDK2 in tumorigenesis, few inhibitors reached clinical trials for managing lung cancer, the leading cause of cancer death. Herein, we report combinatorial stereoselective synthesis of rationally designed spiroindeno[1,2-<i>b</i>]quinoxaline-based CDK2 inhibitors for NSCLC therapy. The design relied on merging pharmacophoric motifs and biomimetic scaffold hopping into this privileged skeleton <i>via</i> cost-effective one-pot multicomponent [3 + 2] cycloaddition reaction. Absolute configuration was assigned by single crystal x-ray diffraction analysis and reaction mechanism was studied by Molecular Electron Density Theory. Initial MTT screening of the series against A549 cells and normal lung fibroblasts Wi-38 elected <b>6b</b> as the study hit regarding potency (IC<sub>50</sub> = 54 nM) and safety (SI = 6.64). <i>In vitro</i> CDK2 inhibition assay revealed that <b>6b</b> (IC<sub>50</sub> = 177 nM) was comparable to roscovitine (IC<sub>50</sub> = 141 nM). Docking and molecular dynamic simulations suggested that <b>6b</b> was stabilised into CDK2 cavity by hydrophobic interactions with key aminoacids. Chemistry ; Stereochemistry ; Quinoxaline ; IC50 ; Docking (animal) ; MTT assay ; Combinatorial chemistry ; In vitro ; Biochemistry ; Organic chemistry Synthesis and Biological Evaluation ; Click Chemistry and Applications ; Bioactive Compounds and Antitumor Agents