jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guilherme Freimann Wermelinger | Lucas Rubini-Dias | Anna Carolina Carvalho da Fonseca | Gabriel Ouverney | Rafael P. R. F. de Oliveira | Acácio S. de Souza | Luana da Silva Magalhães Forezi | Gabriel Limaverde‐Sousa | Sérgio Pinheiro | Bruno Kaufmann Robbs
Source: Biomedicines (article, 2023-06-14)
Field: Chemistry — Organic Chemistry

A Novel MDM2-Binding Chalcone Induces Apoptosis of Oral Squamous Cell Carcinoma Oral squamous cell carcinoma (OSCC) represents ~90% of all oral cancers, being the eighth most common cancer in men. The overall 5-year survival rate is only 39% for metastatic cancers, and currently used chemotherapeutics can cause important side effects. Thus, there is an urgency in developing new and effective anti-cancer agents. As both chalcones and 1,2,3-triazoles are valuable pharmacophores/privileged structures in the search for anticancer compounds, in this work, new 1,2,3-triazole-chalcone hybrids were synthesized and evaluated against oral squamous cell carcinoma. By using different in silico, in vitro, and in vivo approaches, we demonstrated that compound 1f has great cytotoxicity and selectivity against OSCC (higher than carboplatin and doxorubicin) and other cancer cells in addition to showing minimal toxicity in mice. Furthermore, we demonstrate that induced cell death occurs by apoptosis and cell cycle arrest at the G2/M phase. Moreover, we found that 1f has a potential affinity for MDM2 protein, similar to the known ligand nutlin-3, and presents a better selectivity, pharmacological profile, and potential to be orally absorbed and is not a substrate of Pg-P when compared to nutlin-3. Therefore, we conclude that 1f is a good lead for a new chemotherapeutic drug against OSCC and possibly other types of cancers. Chalcone ; Cancer research ; Apoptosis ; Carboplatin ; In vivo ; Cancer ; Cancer cell ; In silico ; Cytotoxicity ; Cell growth ; Cell ; Pharmacology ; Biology ; In vitro ; Chemistry ; Medicine ; Internal medicine ; Cisplatin ; Chemotherapy ; Biochemistry ; Stereochemistry Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Quinazolinone synthesis and applications
Authors: Bei Ye | Aaron Oaks | Shenyang Hu | Benjamin Beeler | J. van der Rest | Zhi-Gang Mei | Abdellatif M. Yacout
Source: Journal of Nuclear Materials (article, 2023-05-26)
Field: Materials Science — Materials Chemistry

Integrated simulation of U-10Mo monolithic fuel swelling behavior Fission ; Materials science ; Nuclear engineering ; Porosity ; Thermal diffusivity ; Neutron ; Nuclear physics ; Composite material ; Thermodynamics ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Haiting Zhou | Huandong Huang | Dongdong Ye | Qiang Wang | Chenxi Zhu
Source: Nondestructive Testing And Evaluation (article, 2023-04-02)
Field: Materials Science — Metals and Alloys

The impact of hydrogen on mechanical performance of carbon alloy plates detected by eddy current method Hydrogen diffuses in the material and accumulates in dislocations, holes, etc. which will lead to deterioration of the mechanical properties of the material and affect the health state of the structural parts of hydrogen service. In this paper, a characterisation method for the degradation degree of hydrogen-induced properties of materials based on eddy current response signal is proposed. Based on the semi-infinite planar source diffusion model and hydrogen permeation model, an improved hydrogen diffusion and distribution analysis model was established, and an early hydrogen damage eddy current detection model for multilayer conductive structure materials was constructed. The evolution of material properties under the action of hydrogen was analysed, and a linear relationship between hydrogen content and conductivity was obtained. The loss of elongation was selected as the damage index and the relationship between the eddy current response signal and hydrogen embrittlement performance index is established. Experiments verify that the eddy current response signal is sensitive to the performance index and increases with the intensification of hydrogen-induced performance degradation. Eddy current ; Hydrogen ; Materials science ; Hydrogen embrittlement ; Current (fluid) ; Diffusion ; Eddy-current testing ; Elongation ; Composite material ; Alloy ; Ultimate tensile strength ; Thermodynamics ; Corrosion ; Chemistry ; Electrical engineering ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques ; Corrosion Behavior and Inhibition
Authors: Hebatullah H. Farghal | Samar H. Tawakey | Wael A. Amer | Mohamad M. Ayad | Tarek M. Madkour | Mayyada M. H. El‐Sayed
Source: Polymers (article, 2023-08-28)
Field: Materials Science — Polymers and Plastics

Polypyrrole- and Polyaniline-Coated Cotton Fabrics as Efficient Adsorbents for the Pharmaceutical Water Contaminants Diclofenac and Salicylic Acid The emerging pharmaceutical contaminants diclofenac (DCF) and salicylic acid (SA) pose potential hazards to humans and living organisms due to their persistence in water environments. In this work, the conductive polymers polypyrrole (PPY) and polyaniline (PANI) were successfully coated on cotton fabrics, as confirmed by FTIR and SEM measurements. The coated fabrics efficiently removed DCF at pH 5.3 and SA at pH 4, with removal efficiencies that exceeded 90% and 70%, respectively. Adsorption was rapid for most of the tested contaminant-fabric systems and reached equilibrium within 20-30 min. The best adsorption performance for both contaminants was shown on the PPY-coated fabrics, which yielded adsorption capacities of about 65 and 21 mg/g for DCF and SA, respectively. This could be explained by molecular modeling simulations, which mostly estimated higher total cohesive energy densities for adsorption on the PPY-coated fabrics than on the PANI-coated ones. The adsorption mechanism involved both coulombic electrostatic attractions and non-coulombic van der Waals and π-π stacking. The fabrics could be reused for three adsorption-desorption cycles. Immobilization of the conductive polymers on cotton fabrics provides a facile method for their handling and collection during adsorption and regeneration cycles while maintaining their multi-functionality in adsorbing different contaminants. Polypyrrole ; Polyaniline ; Adsorption ; Desorption ; Chemical engineering ; Materials science ; Conductive polymer ; Polymer ; Chemistry ; Organic chemistry ; Composite material ; Polymerization Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: A. H. Ali | Shaimaa Mohammed Abdo | G. A. Dakroury
Source: Environmental Science and Pollution Research (article, 2023-03-29)
Field: Chemistry — Inorganic Chemistry

Zirconium preconcentration from zircon raffinate using gamma radiation–induced polymerization of reduced graphene oxide composite Zirconium is commonly used as a cladding material for nuclear reactors. The purity of the zirconium material seeks to control reactor efficiency. A novel composite of reduced graphene oxide-grafted polyacrylic acid, malic acid, and trioctylamine (rGO-g-PAA-MA/TOA) was prepared using in situ radical polymerization with gamma radiation at a dose of 25 KGy from a <sup>60</sup>Co cell to preconcentrate zirconium Zr(IV) from zircon raffinate. Five distinct rGO-g-PAA-MA/TOA composite compositions were created and evaluated. The best composite composition was 62.95% acrylic acid, 15.8% malic acid, and 15.8% trioctylamine. After 60 min, the sorption reaction reached equilibrium at pH 0.35 and 20 °C. The pseudo n<sup>th</sup> order indicated that the order of the sorption reaction was 1.8476. The Elovich model and Dubinin-Radushkevich model controlled the kinetic mechanism and adsorption isotherm of the sorption reaction, respectively; based on estimated regression plots and quantitatively with three different error functions: coefficient of determination (R<sup>2</sup>), chi-square statistic (χ<sup>2</sup>), and corrected Akaike information (AIC<sub>c</sub>). The adsorption capacity of rGO-g-PAA-MA/TOA was 75.06 mg g<sup>-1</sup>. Exothermic reaction and spontaneous sorption took place. Using 2 M H<sub>2</sub>SO<sub>4</sub>, 98% of the zirconium was efficiently desorbed. The separation of contaminated Ti(IV) from desorbed Zr(IV) by raising pH to 2.5 through hydrolysis and ZrO<sub>2</sub> formation. Zircon ; Zirconium ; Composite number ; Raffinate ; Polymerization ; Materials science ; Oxide ; Ecotoxicology ; Nuclear chemistry ; Chemical engineering ; Chemistry ; Metallurgy ; Composite material ; Environmental chemistry ; Chromatography ; Polymer ; Geochemistry ; Geology ; Extraction (chemistry) Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; X-ray Diffraction in Crystallography
Authors: Songshan Cao | Jun Cao | Hualun Zhu | Yaji Huang | Baosheng Jin | Massimiliano Materazzi
Source: Fuel Processing Technology (article, 2023-11-28)
Field: Materials Science — Materials Chemistry

Effect of CO2 on HCl removal from syngas using normal and modified Ca-based hydrotalcites: A comparative study Syngas ; Hydrotalcite ; Adsorption ; Chemical engineering ; Catalysis ; Chemistry ; Specific surface area ; Materials science ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Industrial Gas Emission Control
Authors: Yaseen Rashid Hasan | Mohammed Ali A. Shaban | Mohammed A. Ibrahim
Source: IRAQI JOURNAL OF AGRICULTURAL SCIENCES (article, 2023-02-22)
Field: Materials Science — Materials Chemistry

EFFECT OF CALCINATION TEMPERATURE ON THE ADSORPTION PERFORMANCE OF MG/AL LAYERED DOUBLE HYDROXIDE NANOPARTICLES IN THE REMOVAL OF MEROPENEM ANTIBIOTICS Meropenem (MER) antibiotic is removed from an aqueous solution using Mg-Al-layered double hydroxide (Mg/Al-LDHs) which serves to functionalize the principal object of enquiry in this paper–sunflower husks (SFH). The former sample demonstrated a 51% removal of MER while the latter demonstrated a 67% removal of MER. One of the areas explored was the impact of the rise calcination temperatures resulted in a concurrent increase in the surface area and porosity of LDHs which, in turn, provoked a heightened removal efficacy of MER at calcination temperatures between 300 °C and 350 °C. Nonetheless, LDHs experienced structural deformation and thus, diminished removal efficacy of MER when the calcination temperature was over 350 °C. The ideal adsorption conditions were determined via the undertaking of multiple batch studies. Adsorption process was implemented successfully with removal efficiency of 98% under optimal conditions. The adsorption of MER was found to be regulated by the chemisorption mechanism of the best suited second order kinetic model. The adsorption process seemed to be heterogeneous and on a multi-layer as suggested by the high determination coefficient with Freundlich model. Enhanced functional and structural properties were witnessed in this novel adsorbent’s adsorption capacity, thereby highlighting its proficiency as an alternative. Calcination ; Adsorption ; Layered double hydroxides ; Chemical engineering ; Chemisorption ; Aqueous solution ; Hydroxide ; Porosity ; Materials science ; Freundlich equation ; Chemistry ; Physisorption ; Inorganic chemistry ; Organic chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications
Authors: Aisha Murgen Kitemangu | Maheswara Rao Vegi | Nyemaga Masanje Malima
Source: Adsorption Science & Technology (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Biosorption of Congo Red Dye from Aqueous Solution Using Adsorbent Prepared from <i>Vangueria infausta</i> Fruit Pericarp The adsorption efficiency of acid-treated Vangueria infausta fruit pericarp (VIFP) biosorbent to uptake Congo red (CR) dye was investigated through batch experiments. Optimum conditions for the adsorption process were determined by varying the solution pH, biosorbent dosage, contact time, initial concentration of CR dye, and temperature. Results revealed that the data fits well with the Langmuir isotherm model, demonstrating the monolayer coverage of the CR dye molecule on the surface of the VIFP biosorbent. The higher value of correlation coefficient, [Formula: see text] for pseudo-second-order (0.9997) compared to [Formula: see text] of pseudo-first-order (0.9605) suggests that the pseudo-second-order kinetic model is an ideal fit in describing the kinetics of CR dye adsorption by VIFP biosorbent. The positive value of [Formula: see text] (41.42 kJ/mol) and [Formula: see text] (158.32 J/mol.K) depicts the endothermic nature and spontaneity of the biosorption of CR dye by VIFP. The values of [Formula: see text] obtained were negative, showing that the adsorption is thermodynamically favourable. Therefore, the acid-treated adsorbent from Vangueria infausta can efficiently be used in the removal of CR dye from aqueous solution. Adsorption ; Biosorption ; Congo red ; Chemistry ; Aqueous solution ; Nuclear chemistry ; Langmuir adsorption model ; Endothermic process ; Langmuir ; Mathematics ; Organic chemistry ; Sorption Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Yue Yu | Jizu Li | Cheng Peng | Haotian Nie | Ling He | Qizhen Yan | Yulan Zheng | Yawen Wu | Li Jia
Source: Atmosphere (article, 2023-10-11)
Field: Chemistry — Inorganic Chemistry

Preparation and Mercury Removal Performance of Mg-MOF-74 Composites A metal–organic framework (MOF) material Mg-MOF-74 was prepared by a solvothermal method, and the influence of the solvent volume and mass–liquid ratio on the preparation process was investigated. Based on the iron-based modified biochar FeCeCu/BC obtained by the sol–gel method, functionalized modified MOF-based biochar composites were prepared by the physical mixing method, co-pyrolysis method, sol–gel method and in situ growth method. The mercury removal performance and structural characteristics of the samples were studied, and the adsorption mechanism and key action mechanism were studied by using the adsorption kinetic model. Increasing the solvent volume and the mass liquid ratio will make the crystallization and pore structure of Mg-MOF-74 worse and its mercury removal performance poor. For MOF-based FeCeCu/BC composites, the mercury removal performance of the composite samples prepared by the sol–gel method and co-pyrolysis method is the best, at 31% and 46% higher than that of modified biochar, respectively. Mg-MOF-74 plays a role in promoting pyrolysis and changing the pore structure in the composite. The mercury removal process of composite materials is the result of physical adsorption and chemical adsorption, external mass transfer and internal diffusion. Biochar ; Adsorption ; Pyrolysis ; Composite number ; Materials science ; Mercury (programming language) ; Chemical engineering ; Solvent ; Crystallization ; Mass transfer ; Sol-gel ; Metal-organic framework ; Composite material ; Chemistry ; Chromatography ; Organic chemistry ; Nanotechnology Metal-Organic Frameworks: Synthesis and Applications ; Mercury impact and mitigation studies ; Geochemistry and Elemental Analysis
Authors: Silvia Pisani | Valeria Mauri | Erika Negrello | Valeria Friuli | Ida Genta | Rossella Dorati | Giovanna Bruni | Stefania Marconi | Ferdinando Auricchio | Andrea Pietrabissa | Marco Benazzo | Bice Conti
Source: Pharmaceutics (article, 2023-10-17)
Field: Materials Science — Biomaterials

Hybrid 3D-Printed and Electrospun Scaffolds Loaded with Dexamethasone for Soft Tissue Applications The hybrid scaffolds that were developed in this study can be optimized as a versatile platform for soft tissue regeneration. 3d printed ; Dexamethasone ; Biomedical engineering ; Soft tissue ; Materials science ; Chemistry ; Surgery ; Medicine Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Bone Tissue Engineering Materials
Authors: М. П. Лебедев | О. В. Старцев | А. К. Кычкин | М. Г. Петров | M. M. Kopyrin
Source: Polymers (review, 2023-03-15)
Field: Materials Science — General Materials Science

Contributing Factors of Uneven Climatic Aging for Polymeric Composite Materials: Methods and Modelling Regarding a wide variety of PCMs, the materials' strength properties which decrease no more than 20% after 30 years of operation are of special interest. One of the important regularities of the climatic aging of PCMs is the formation of gradients of mechanical parameters across the thickness of the plates. The occurrence of gradients must be taken into account when modeling the strength of PCMs for long periods of operation. At present, there is no scientific basis for the reliable prediction of the physical-mechanical characteristics of PCMs for a long period of operation in the world of science. Nevertheless, "climatic qualification" has been a universally recognized practice of substantiating the safe operation of PCMs for various branches of mechanical engineering. In this review, the influence of solar radiation, temperature, and moisture according to gradients of mechanical parameters across the thickness of the PCMs are analyzed according to the data of dynamic mechanical analysis, linear dilatometry, profilometry, acoustic emission, and other methods. In addition, the mechanisms of uneven climatic PCM aging are revealed. Finally, the problems of theoretical modeling of uneven climatic aging of composites are identified. Materials science ; Composite number ; Composite material ; Mechanical strength ; Environmental science Material Properties and Applications ; Structural mechanics and materials ; Environmental and Industrial Safety
Authors: Showket Ahmad Bhat | M. Ikram
Source: Journal of Physics Condensed Matter (article, 2023-12-29)
Field: Materials Science — Materials Chemistry

Probing of structural, electrical, and dielectric properties of samarium doped composite of barium titanate (Ba<sub>0.5</sub>Sm<sub>0.5</sub>TiO<sub>3</sub>) and cobalt ferrite (Co<sub>0.5</sub>Sm<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>) Multiferroic composites exhibit remarkable magnetoelectric (ME) characteristics, offering diverse applications. The study investigated samarium (Sm) doped composites, specifically (1 -<i>x</i>)Ba<sub>0.5</sub>Sm<sub>0.5</sub>TiO<sub>3</sub>-<i>x</i>Co<sub>0.5</sub>Sm<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>(<i>x</i>= 0.0,0.02,0.04,0.06), formed by combining Sm doped BaTiO<sub>3</sub>and CoFe<sub>2</sub>O<sub>4</sub>using the solid-state reaction method. X-ray diffraction analysis revealed a tetragonal structure in Ba<sub>0.5</sub>Sm<sub>0.5</sub>TiO<sub>3</sub>(SmBT) and a cubic spinel secondary phase in Co<sub>0.5</sub>Sm<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>(SmCF), suggesting uniform distribution of grains. The optical bandgap in SmBT and the composite showed a slight decrease (from 3.14 eV to 3.01 eV) with increasing Sm concentration, as observed in optical studies. The dielectric measurements showed that the dielectric constant of SmBT was higher (<i>ϵ'</i>= 526.3) between 80 Hz and 8 MHz, while the composites had a lower dielectric constant (<i>ϵ'</i>= 438.4) at lower frequencies and the real part of dielectric was fitted by Havriliak-Negami (H<i>-</i>N) model shows that the dielectric curves exhibit a characteristic dispersion pattern known as the cole-cole mode (grains) also confirmed by cole-cole plot. The response exhibited linearity, adhering to the universal dielectric response model. Ferroelectric behaviour in the underlying material confirms SmBT non-centrosymmetric character and the storage efficiency (<i>η</i>) of all composites surpassed 90%, reaching a peak of 94.8% with a ferrite content of 0.02. The versatility of the Sm-doped composites offers opportunities for diverse applications in fields such as electronics, telecommunications, and biomedical devices. Notably, these materials can be utilized in Memory Devices, Actuators, and other relevant applications. Samarium ; Materials science ; Dielectric ; Doping ; Barium titanate ; Composite number ; Cobalt ; Barium ; Ferrite (magnet) ; Permittivity ; Barium ferrite ; Composite material ; Optoelectronics ; Inorganic chemistry ; Metallurgy ; Chemistry Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Dielectric properties of ceramics
Authors: Jan Hollmann | Stephan Kabelac
Source: Energies (article, 2023-11-28)
Field: Materials Science — Materials Chemistry

Steady-State and Transient Operation of Solid Oxide Fuel Cell Systems with Anode Off-Gas Recirculation within a Highly Constrained Operating Range Based on a prototype presented in a prior publication, this research investigates the operational characteristics of a methane-fueled solid oxide fuel cell (SOFC) system with anode off-gas recirculation (AOGR) for electrical energy supply on sea-going vessels. The proposed first-principle system model utilizes a spatially segmented SOFC stack and lumped balance of plant components validated on the component level to accurately depict the steady-state and transient operating behavior. Five operational limitations are chosen to highlight permissible operating conditions with regard to stack and pre-reformer degradation. Steady-state operating maps are presented, emphasizing efficient operating conditions at maximum stack fuel utilization and minimal permissible oxygen-to-carbon ratio. Exemplary transient load changes illustrate increasing system control complexity caused by gas flow delays due to the spatially distributed plant layout. Actuation strategies are presented and underline the need for a top-level model predictive system controller to assure a dynamic and efficient operation within the defined constraints. Stack (abstract data type) ; Transient (computer programming) ; Anode ; Solid oxide fuel cell ; Steady state (chemistry) ; Range (aeronautics) ; Controller (irrigation) ; Operating temperature ; Methane ; Process engineering ; Automotive engineering ; Engineering ; Nuclear engineering ; Computer science ; Control theory (sociology) ; Electrical engineering ; Chemistry ; Control (management) Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Fuel Cells and Related Materials
Authors: Cameron Duncan | M. Kaemingk | William Li | Matthew Andorf | Adam Bartnik | Alice Galdi | Matthew Gordon | C. A. Pennington | Ivan Bazarov | Helen J. Zeng | F. Liu | Duan Luo | Aditya Sood | Aaron M. Lindenberg | Mark W. Täte | David A. Muller | Julia Thom-Levy | Sol M. Grüner | Jared Maxson
Source: Ultramicroscopy (article, 2023-06-05)
Field: Materials Science — Polymers and Plastics

Multi-scale time-resolved electron diffraction: A case study in moiré materials Ultrafast electron diffraction ; Diffraction ; Optics ; Ultrashort pulse ; Physics ; Electron diffraction ; Scattering ; Detector ; Electron ; Femtosecond ; Laser Transition Metal Oxide Nanomaterials ; Machine Learning in Materials Science ; Ga2O3 and related materials