jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maja A. Dunstan | Marcus J. Giansiracusa | Simone Calvello | Lorenzo Sorace | Anwen M. Krause‐Heuer | Alessandro Soncini | Richard A. Mole | Colette Boskovic
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

<i>Ab initio</i>-based determination of lanthanoid–radical exchange as visualised by inelastic neutron scattering Inelastic neutron scattering allows analysis of Er( iii )–semiquinonate exchange, indicating significant mixing and complex exchange-coupled states, in agreement with ab initio modelling. Ab initio ; Chemistry ; Inelastic neutron scattering ; Ab initio quantum chemistry methods ; Electron paramagnetic resonance ; Atomic physics ; Molecular physics ; Neutron scattering ; Scattering ; Nuclear magnetic resonance ; Molecule ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Qiushuang Cui | Yong Huang | Xufei Ma | Sining Li | Ruibin Bai | Huan Li | Wen Liu | H. Wei
Source: Molecules (article, 2024-12-11)
Field: Materials Science — Materials Chemistry

Research on the Adsorption Mechanism and Performance of Cotton Stalk-Based Biochar In this research, we produced two types of biochar (BC) using cotton stalks as raw material and KOH as an activator, and compared their performance and adsorption mechanisms in the removal of tetracycline (TC) and methylene blue (MB) from wastewater. The results showed that the biochar generated using both procedures formed pores that connected to the interior of the biochar and had extensive microporous and mesoporous structures. The molten salt approach produces biochar with a higher specific surface area, larger pore size, and higher pore volume than the impregnation method, with a maximum specific surface area of 3095 m<sup>2</sup>/g. KBCM-900 (the BC produced using the molten salt method at 900 °C) had a better adsorption effect on TC, with a clearance rate of more than 95% in 180 min and a maximum adsorption amount of 912.212 mg/g. The adsorption rates of the two BCs for MB did not differ significantly at low concentrations, but as the concentration increased, KBCI-900 (the BC generated by the impregnation method at 900 °C) exhibited better adsorption, with a maximum adsorption of 723.726 mg/g. The pseudo-second-order kinetic model and the Langmuir isotherm model may accurately describe the TC and MB adsorption processes of KBCI-900 and KBCM-900. The KBCI/KBCM-900 adsorption process combines physical and chemical adsorption, with the primary mechanisms being pore filling, π-π interactions, hydrogen bonding, and electrostatic interactions. As a result, biochar generated using the molten salt method is suitable for the removal of large-molecule pollutants such as TC, whereas biochar prepared using the impregnation method is suitable for the removal of small-molecule dyes such as MB. Biochar ; Stalk ; Adsorption ; Mechanism (biology) ; Chemistry ; Chemical engineering ; Environmental science ; Biology ; Organic chemistry ; Pyrolysis ; Engineering ; Physics ; Horticulture Pickering emulsions and particle stabilization
Authors: Trevor G. Aguirre | Lianshan Lin | Mackenzie Ridley | Kenneth Kane | Bruce A. Pint
Source: JOM (article, 2024-04-22)
Field: Materials Science — Ceramics and Composites

Finite Element Modeling of the Phase Change in Thermally-Grown SiO2 in SiC Systems for Gas Turbines Materials science ; Coating ; Composite material ; Stress (linguistics) ; Silicon carbide ; Thermal barrier coating ; Phase (matter) ; Spallation ; Layer (electronics) ; Oxide ; Finite element method ; Metallurgy ; Structural engineering Advanced ceramic materials synthesis ; High-Temperature Coating Behaviors ; Magnesium Oxide Properties and Applications
Authors: Barry P. Lawlor | Vatsa Gandhi | G. Ravichandran
Source: Journal of Applied Physics (article, 2024-12-09)
Field: Materials Science — Materials Chemistry

Full-field quantitative visualization of shock-driven pore collapse and failure modes in PMMA The dynamic collapse of pores under shock loading is thought to be directly related to hot spot generation and material failure, which is critical to the performance of porous energetic and structural materials. However, the shock compression response of porous materials at the local, individual pore scale is not well understood. This study examines, quantitatively, the collapse phenomenon of a single spherical void in PMMA at shock stresses ranging from 0.4 to 1.0 GPa. Using a newly developed internal digital image correlation technique in conjunction with plate impact experiments, full-field quantitative deformation measurements are conducted in the material surrounding the collapsing pore for the first time. The experimental results reveal two failure mode transitions as shock stress is increased: (i) the first in situ evidence of shear localization via adiabatic shear banding and (ii) dynamic fracture initiation at the pore surface. Numerical simulations using thermo-viscoplastic dynamic finite element analysis provide insights into the formation of adiabatic shear bands (ASBs) and stresses at which failure mode transitions occur. Further numerical and theoretical modeling indicates the dynamic fracture to occur along the weakened material inside an adiabatic shear band. Finally, analysis of the evolution of pore asymmetry and models for ASB spacing elucidate the mechanisms for the shear band initiation sites, and elastostatic theory explains the experimentally observed ASB and fracture paths based on the directions of maximum shear. Visualization ; Materials science ; Shock (circulatory) ; Mechanics ; Field (mathematics) ; Physics ; Engineering ; Medicine ; Mechanical engineering ; Mathematics High-Velocity Impact and Material Behavior ; Energetic Materials and Combustion ; High-pressure geophysics and materials
Authors: Yingjie Wang | Keming Li | Lan Jiang | Guoquan Gao | Jiafang Li | Tong Zhu
Source: Small (article, 2024-02-11)
Field: Materials Science — Materials Chemistry

Regulation of Hot Electrons Transport Achieved through Controlled Electron‐Phonon Coupling in Metallic Heterostructures The electron-phonon (e-ph) interactions are pivotal in shaping the electrical and thermal properties, and in particular, determining the carrier dynamics and transport behaviors in optoelectronic devices. By employing pump-probe spectroscopy and ultrafast microscopy, the consequential role of e-ph coupling strength in the spatiotemporal evolution of hot electrons is elucidated. Thermal transport across the metallic interface is controlled to regulate effective e-ph coupling factor G<sub>eff</sub> in Au and Au/Cr heterostructure, and their impact on nonequilibrium transport of hot electrons is examined. Via the modulation of buried Cr thickness, a strong correlation between G<sub>eff</sub> and the diffusive behavior of hot electrons is found. By enhancing G<sub>eff</sub> through the regulation of thermal transport across interface, there is a significant reduction in e-ph thermalization time, the maximum diffusion length of hot electrons, and lattice heated area which are extracted from the spatiotemporal evolution profiles. Therefore, the increased G<sub>eff</sub> significantly weakens the diffusion of hot electrons and promotes heat relaxation of electron subsystems in both time and space. These insights propose a robust framework for spatiotemporal investigations of G impact on hot electron diffusion, underscoring its significance in the rational design of advanced optoelectronic devices with high efficiency. Electron ; Heterojunction ; Materials science ; Thermalisation ; Electron transport chain ; Phonon ; Coupling (piping) ; Diffusion ; Relaxation (psychology) ; Condensed matter physics ; Chemical physics ; Optoelectronics ; Atomic physics ; Chemistry ; Physics ; Thermodynamics Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermoelectric Materials and Devices
Authors: Yuko Yokoyama | Masahiro Yamamoto | Kenji Kano
Source: Electrochemistry (article, 2024-11-12)
Field: Chemistry — Electrochemistry

Migration Effects Cause Linear Waveform in Cyclic Voltammetry of Metal Anode Electrodeposition/Dissolution without Supporting Electrolyte: Calculations and Experiments on a Model Case Cyclic voltammetry of metal anode electrodeposition/dissolution often gives a linear waveform in the absence of supporting electrolyte. For a one-electron redox model system without supporting electrolyte, in which both redox species are soluble and the oxidized form is zero-valent, finite different numerical calculations on the Nernst–Plank–Poisson equation have revealed that migration effects almost entirely counteract the driving force potential to exhibit such linear waveforms in voltammetry. In the calculation the dumping Newton–Raphson method was used to avoid numerical divergence. The voltammetric response calculated on the model system was verified experimentally in a ferrocene-derivative redox system that yields a soluble zero-valent reductive product. An approximate interpretation of the linearity was also proposed. Electrolyte ; Anode ; Cyclic voltammetry ; Dissolution ; Waveform ; Materials science ; Metal ; Linear sweep voltammetry ; Inorganic chemistry ; Electrode ; Electrochemistry ; Chemistry ; Metallurgy ; Computer science ; Physical chemistry ; Telecommunications Electrochemical Analysis and Applications
Authors: Shijie Li | Chuanzhen Huang | Hanlian Liu | Zhenyu Shi | Lianggang Ji | Xinyao Cui | Chongzhen Du | Zhen Wang | Longhua Xu | Shuiquan Huang
Source: International Journal of Applied Ceramic Technology (article, 2024-03-30)
Field: Materials Science — Ceramics and Composites

Fabrication, microstructure, and mechanical properties of novel three‐layer structured bionic ceramic cutting tools Abstract Ceramic cutting tools have low fracture toughness owing to brittleness. To improve the fracture toughness and flexural strength of ceramic cutting tools, the growth model of SiC w during the sintering process was established by the laminated structure and anisotropy of growth of bionic shells. Furthermore, a theoretical model of sintering parameters and total fracture toughness was achieved. Then, the dispersion process of SiC w was improved to enhance the homogeneity of the mixed powders further. Finally, a novel three‐layer structured bionic ceramic cutting tool was fabricated by hot‐pressing. The effects of sintering temperature, holding time, and sintering pressure on the mechanical properties and microstructure of bionic ceramic cutting tools were investigated. The results showed that the flexural strength (three point bending), fracture toughness (indentation method), and Vickers hardness of the three‐layer structured bionic ceramic cutting tool with excellent dispersed were 735 ± 34 MPa, 5.68 ± 0.06 MPa·m 1/2 , and 19.66 ± 0.12 GPa, respectively. The microstructure of the fracture revealed that the fracture mechanism of the bionic ceramic cutting tool was a mixture of intergranular fracture, transgranular fracture, whisker pull‐out, whisker fracture, forked crack, crack deflection, crack bridging, zig‐zag crack, and crack termination. The accuracy of the total fracture toughness model was reliable. Materials science ; Fracture toughness ; Composite material ; Ceramic ; Microstructure ; Flexural strength ; Sintering ; Transgranular fracture ; Indentation ; Intergranular fracture ; Intergranular corrosion Advanced ceramic materials synthesis ; Advanced materials and composites ; Orthopaedic implants and arthroplasty
Authors: Caitlyn B. Parsons | Pierre-Clément A. Simon | Brian D. Wirth
Source: Journal of Nuclear Materials (article, 2024-05-06)
Field: Materials Science — Materials Chemistry

Impact of temperature variations on BISON predictions of Ag release in AGR-1 and AGR-2 experiments Thermal diffusivity ; Silicon carbide ; Arrhenius equation ; Materials science ; Fission products ; Nuclear fission product ; Nuclear engineering ; Thermodynamics ; Chemistry ; Composite material ; Radiochemistry ; Activation energy ; Physical chemistry ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Gopal Deshmukh | Santosh J. Gharpure | Ramaswamy Murugavel
Source: ChemRxiv (preprint, 2024-01-18)
Field: Chemistry — Inorganic Chemistry

A Dinuclear Ru(II) Schiff-Base Complex Catalyzed One-pot Synthesis of Quinolines through Acceptorless Dehydrogenative Coupling of Secondary Alcohols with 2-Nitrobenzyl Alcohol Dinuclear Ru(II) complexes [(p-cymene)2(RuCl)2L1]2X (X = BF4 (Ru1); X = PF6 (Ru2)) and mononuclear [(p-cymene)(RuCl)L2]BF4 (Ru3) (where L1 = N,N'-(3,3',5,5'-tetraisopropyl-[1,1'-biphenyl]-4,4'-diyl)bis(1-(pyridin-2-yl)methanimine); L2 = N-(2,6-diisopropyl-phenyl)-1-(pyridin-2-yl)-methanimine) have been synthesized and characterized by spectroscopic and analytical techniques. Dinuclear Ru1 and Ru2 orchestrate direct transformation 2-nitrobenzyl alcohols to quinolines under mild conditions with significant efficiency even when employed at a minimal catalyst loading of 0.1 mol%. Proportional experiments carried out with the corresponding mononuclear complex Ru3 by keeping the Ru content same (0.2 mol% of Ru3) reveal superior activity by the bimetallic system Ru1 for the one-pot quinoline synthesis. Late-stage functionalization of bioactive steroids and scale-up synthesis, demonstrate the practical applicability of the present catalyst system. A probable mechanism of this conversion is proposed based on trapping of many of the intermediates by ESI-mass spectroscopy. These mechanistic studies have further been substantiated by React-IR studies by monitoring the progress of the reaction in real-time. Catalysis ; Chemistry ; Quinoline ; Bimetallic strip ; Alcohol ; Medicinal chemistry ; Biphenyl ; Ruthenium ; Combinatorial chemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalytic C–H Functionalization Methods
Authors: Nicolás Montesdeoca | Kaixin Ni | Johannes Karges
Source: Chemistry - A European Journal (article, 2024-06-24)
Field: Materials Science — Biomaterials

Encapsulation of Cu(II) Terpyridine Complexes into Polymeric Nanoparticles for Enhanced Anticancer Therapy Cancer is one of the deadliest diseases worldwide. One of the most commonly applied therapeutic techniques to combat this disease is chemotherapy. Despite its success, the majority of clinically applied chemotherapeutic agents are associated with strong side effects and drug resistance. To overcome this limitation, much research efforts are devoted toward the development of new anticancer agents. Among the most promising class of compounds, Cu(II) complexes have emerged. Despite their strong cytotoxic effect, these agents are typically associated with low water solubility, low stability, and poor tumor selectivity. To overcome these limitations, herein, we report on the encapsulation of a promising Cu(II) terpyridine complex with the Pluronic F-127/Poloxamer-407 polymeric carrier into nanoparticles. Besides overcoming the pharmacological drawbacks, the nanoparticles were able to eradicate human breast adenocarcinoma monolayer cells as well as challenging multicellular tumor spheroids at nanomolar concentrations. Terpyridine ; Encapsulation (networking) ; Nanoparticle ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Computer science ; Metal Nanoparticle-Based Drug Delivery ; Metal complexes synthesis and properties ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Mustafa M. Allawi | Ammar A. Razzak Mahmood | Lubna H. Tahtamouni | Abdulrahman M. Saleh | Sana I. Kanaan | Khaled Saleh | Mai F. AlSakhen | Nisreen Himsawi | Salem R. Yasin
Source: Future Medicinal Chemistry (article, 2024-05-10)
Field: Chemistry — Organic Chemistry

Anti-proliferation evaluation of new derivatives of indole-6-carboxylate ester as receptor tyrosine kinase inhibitors <b>Aim:</b> The main goal was to create two new groups of indole derivatives, hydrazine-1-carbothioamide (<b>4a</b> and <b>4b</b>) and oxadiazole (<b>5</b>, and <b>6a-e</b>) that target EGFR (<b>4a</b>, <b>4b</b>, <b>5</b>) or VEGFR-2 (<b>6a-e</b>). <b>Materials & methods:</b> The new derivatives were characterized using various spectroscopic techniques. Docking studies were used to investigate the binding patterns to EGFR/VEGFR-2, and the anti-proliferative properties were tested <i>in vitro</i>. <b>Results:</b> Compounds <b>4a</b> (targeting EGFR) and <b>6c</b> (targeting VEGFR-2) were the most effective cytotoxic agents, arresting cancer cells in the G2/M phase and inducing the extrinsic apoptosis pathway. <b>Conclusion:</b> The results of this study show that compounds <b>4a</b> and <b>6c</b> are promising cytotoxic compounds that inhibit the tyrosine kinase activity of EGFR and VEGFR-2, respectively. Indole test ; Tyrosine kinase ; Chemistry ; Receptor tyrosine kinase ; ROR1 ; Platelet-derived growth factor receptor ; Tropomyosin receptor kinase C ; Kinase ; Biochemistry ; Pharmacology ; Receptor ; Stereochemistry ; Biology ; Growth factor Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds ; HER2/EGFR in Cancer Research
Authors: Yanmin Zhang | Yu Liu | Rui Zhao | Bin Lu | Xuan Wang | Hengshan Qiu
Source: Catalysts (article, 2024-08-30)
Field: Materials Science — Materials Chemistry

Direct Spectroscopic Comparison of CO Adsorption over CuOx Prepared In Situ Copper-based catalysts are widely applied in catalytic CO conversion. Despite their importance in determining catalytic performance, the interaction of CO with different copper states has often been the subject of debate. Herein, we discuss the preparation of four different CuOx states (namely, fully oxidized and reduced (O-573 and R-573, respectively) and 800 and 1000 K annealed (A-800 and A-1000, respectively)) through in situ treatments, comparing CO adsorption behaviors with vacuum-transmission IR spectroscopy. CO only weakly adsorbed on the A-1000 and R-573 surfaces, whereas it led to the creation of trace amounts of surface oxygen vacancies over the O-573 surface, providing adsorption sites for the subsequent CO. Meanwhile, the produced CO2 re-adsorbed on the catalyst to form carbonate species. The reduction process was notably promoted over A-800 due to the presence of abundant surface oxygen vacancies, demonstrating the key role of Cuδ+ in oxygen vacancies, rather than merely its chemical state, in dominating the interaction of CO with CuOx. Catalysis ; Adsorption ; Copper ; In situ ; Oxygen ; Chemistry ; Inorganic chemistry ; Chemical engineering ; Materials science ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Cheyma Bensaci | Mahdi Belguidoum | Latifa Khattabi | Asma Abid | Tatou Touahria | Wafa Zahnit | Lilya Harchaoui | Zineb Rahmani | Walid Boussebaa | Yacine Laichi | Assia Belfar | Mohammad Abul Farah | Khalid Mashay Al‐Anazi | Ahmad Ali
Source: Open Chemistry (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

<i>Drimia maritima</i> flowers as a source of biologically potent components: Optimization of bioactive compound extractions, isolation, UPLC–ESI–MS/MS, and pharmacological properties Abstract An examination and study were carried out in order to investigate the beneficial advantages of Drimia maritima aqueous and hydroalcoholic extracts (DmAE/DmHE). The chemical profile was determined using rapid ultrahigh performance liquid chromatography–electrospray ionization tandem mass spectrometry analysis, revealing the presence of 31 bioactive components. Four different methodologies were employed to conduct a series of antioxidant testing. The DmAE and DmHE have exhibited a noteworthy antioxidant capacity, as evidenced by their significant half maximal inhibitory concentration values across several activities, comparable to the performance of DmAE. However, D. maritimia does not exhibit any reduction in power activity. Furthermore, a notable suppression of the critical enzyme (urease), which serves a role in various health conditions, including hyperpigmentation and pathological functional abnormalities, was discovered for the first time. A significant inhibition of the urease enzyme was observed for DmAE at a value of 122.04 ± 1.42. D. maritima had strong sun protection properties and demonstrated effective anti-inflammatory effects. The pharmacological activities of DmAE and DmHE were also conducted in vivo using analgesic and anti-inflammatory tests, and the oral toxicity was determined in accordance with the Organisation for Economic Cooperation and Development 425 Guideline. Intoxication symptoms were not observed in any of the treated animals following oral administration of DmAE and DmHE at 2,000 mg/kg. Conversely, the oral administration of DmAE and DmHE at varying concentrations inhibits the development of paw edema at different concentrations, which results in a substantial reduction in the acetic acid-induced writhing test. Chemical and spectroscopic investigation of D. maritima flowers resulted in the isolation of sucrose, and it was never isolated in this plant species and Scilliphäosidin-3- O - β - d -glucoside, using proton nuclear magnetic resonance and carbon 13 nuclear magnetic resonance spectroscopy. As indicated by these findings, D. maritima has the potential to be utilized in a wide range of applications, including as a nutritional supplement, as an alternative treatment for a variety of physiological conditions and pathologies, and as a preventive and healing agent. Isolation (microbiology) ; Chemistry ; Bioactive compound ; Chromatography ; Traditional medicine ; Biology ; Medicine ; Biochemistry ; Microbiology Chromatography in Natural Products ; Pharmacological Effects of Natural Compounds ; Natural product bioactivities and synthesis
Authors: Yumei Wu | Chunhua Zeng | Jiajia Lv | Hongyu Li | Jie Gao | Zhidong Liu | Zeli Yuan
Source: International Journal of Nanomedicine (article, 2024-06-01)
Field: Materials Science — Biomaterials

Tumor-Targeted cRGD-Coated Liposomes Encapsulating Optimized Synergistic Cepharanthine and IR783 for Chemotherapy and Photothermal Therapy The combination indices of CEP and IR783 were successfully determined in vitro in five cell lines. The cRGD-coated liposomes encapsulated CEP and IR783 at an optimal synergistic ratio, exhibiting enhanced antitumor effects and targeting upon application in vitro and in vivo. This study presents a novel concept and establishes a research framework for synergistic chemotherapy and phototherapy treatment. In vivo ; Liposome ; Photothermal therapy ; In vitro ; Materials science ; Drug delivery ; MTT assay ; Chemotherapy ; Therapeutic index ; Distribution (mathematics) ; Biomedical engineering ; Pharmacology ; Biophysics ; Drug ; Nanotechnology ; Chemistry ; Medicine ; Biology ; Biochemistry ; Surgery Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery