jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Erlina Yustanti | Alfian Noviyanto | Annisa Nur Fauziah | Bachtiar Lubis | Adhitya Trenggono | Ahmad Taufiq
Source: Eastern-European Journal of Enterprise Technologies (article, 2023-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development of barium hexaferrite core–shell composites as high-performance microwave absorption by optimizing hydrothermal synthesis In conjunction with the enhancement of societal living standards and the rapid development of information technology, an extensive variety of high-capacity electronic devices are being introduced to the market. The heightened demands result in the generation of electromagnetic wave radiation, which poses a potential risk to human well-being. Barium hexaferrite (BHF) is one of the radar-absorbing materials (RAMs) that can absorb electromagnetic waves because it has a high anisotropic field. However, its drawbacks are narrow absorption and less stability. Molybdenum disulfide (MoS2), is the best candidate for the reinforcement of BHF. The study investigated the impact of increasing the thiourea, temperature, hydrothermal holding time, and sample thickness on reflection loss. This study used a two-step molten salt and hydrothermal synthesis to make a BaFe12O19@MoS2 core-cell composite. Two-step molten salt and hydrothermal synthesis methods created single-phase BaFe12O19@MoS2 core-cell composites that worked well. The results showed that adding MoS2 to BHF changed BHF's magnetic properties from hard to soft. Increasing the hydrothermal temperature up to 220 °C effectively reduced the reflection loss of BaFe12O19@MoS2. On a 2 mm thick sample containing 100 mmol thiourea, the study achieved an electromagnetic wave absorption of 99.97 % with a reflection loss of –35.41 dB (17.37 GHz). The results of this research can be applied to protect electronic devices vulnerable to signal interference from satellite radar systems at frequencies of 12–18 GHz Reflection loss ; Materials science ; Hydrothermal circulation ; Microwave ; Absorption (acoustics) ; Hydrothermal synthesis ; Composite material ; Composite number ; Optoelectronics ; Telecommunications ; Chemical engineering ; Computer science ; Engineering Electromagnetic wave absorption materials ; Magnetic Properties and Synthesis of Ferrites ; Advanced Antenna and Metasurface Technologies
Authors: Haiyang Hu | Anil Kumar Pal | Alexander S. Berestennikov | Thomas Weber | Andrei Ştefancu | Emiliano Cortés | Stefan A. Maier | Andreas Tittl
Source: arXiv (Cornell University) (preprint, 2023-09-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Semiconductor Metasurfaces for Surface-enhanced Raman Scattering Semiconductor-based surface-enhanced Raman spectroscopy (SERS) substrates, as a new frontier in the field of SERS, are hindered by their poor electromagnetic field confinement, and weak light-matter interaction. Metasurfaces, a class of 2D artificial materials based on the electromagnetic design of nanophotonic resonators, enable strong electromagnetic field enhancement and optical absorption engineering for a wide range of semiconductor materials. However, the engineering of semiconductor substrates into metasurfaces for improving SERS activity remains underexplored. Here, we develop an improved SERS metasurface platform that leverages the combination of titanium oxide (TiO2) and the emerging physical concept of optical bound states in the continuum (BICs) to boost the Raman emission. Moreover, fine-tuning of BIC-assisted resonant absorption offers a pathway for maximizing the photoinduced charge transfer effect (PICT) in SERS. We achieve ultrahigh values of BIC-assisted electric field enhancement (|E/E0|^2 ~ 10^3), challenging the preconception of weak electromagnetic (EM) field enhancement on semiconductor SERS substrates. Our BIC-assisted TiO2 metasurface platform offers a new dimension in spectrally-tunable SERS with earth-abundant and bio-compatible semiconductor materials, beyond the traditional plasmonic ones. Semiconductor ; Raman scattering ; Materials science ; Plasmon ; Raman spectroscopy ; Optoelectronics ; Nanophotonics ; Absorption (acoustics) ; Nanotechnology ; Electromagnetic field ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Quantum Dots Synthesis And Properties
Authors: A. Faeghinia | Hossein Nuranian | Mojtaba Eslami
Source: Synthesis and Sintering (article, 2023-06-28)
Field: Materials Science — Materials Chemistry

Synthesis of magnetite-silica-carbon quantum dot nanocomposites for melatonin drug delivery In targeted drug delivery, the drug is released at a specific and desired point and condition. In this research, magnetite cores (high saturation magnetization property (emu.g-159) were used to target the drug system. First, magnetite nanoparticles were synthesized by coprecipitation method from divalent and trivalent chloride salts of iron (FeCl2 and FeCl3), then mesoporous silicas (with a pore diameter of 13 nm) were formed by Stöber's method from the tetraethylorthosilicate (TEOS) silica source on magnetite cores in spheres form. After that, the carbon quantum dots were synthesized by hydrothermal method from citric acid and their surface was immobilized by dimethylamine which were placed in silica cavities by physical adsorption method. The effective drug melatonin (6.46 mg of melatonin per 100 mg of the drug system) was also loaded on this system by physical absorption method and the release of this drug was carefully determined by the release from the dialysis bag in the simulated environment of blood and cancer tissue. the quantum gain of the system was determined to be about 40%. The results showed that the loading of melatonin drug and carbon quantum dots was done well on silica nanoparticles with magnetite cores, and this system releases 30% of the drug even under temperature conditions. Magnetite ; Coprecipitation ; Materials science ; Mesoporous silica ; Drug delivery ; Chemical engineering ; Carbon quantum dots ; Adsorption ; Quantum dot ; Nanoparticle ; Citric acid ; Nanotechnology ; Nuclear chemistry ; Mesoporous material ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Metallurgy ; Catalysis Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications
Authors: Steven W. M. Crossley | Logan Tenney | Vanha N. Pham | Xiao Xie | Michelle Zhao | Christopher J. Chang
Source: ChemRxiv (preprint, 2023-09-13)
Field: Chemistry — Inorganic Chemistry

A Transfer Hydrogenation Approach to Activity-Based Sensing of Formate in Living Cells Formate is a major reactive carbon species in one-carbon metabolism, where it serves as an endogenous precursor for amino acid and nucleic acid biosynthesis and a cellular source of NAD(P)H. On the other hand, aberrant elevations in cellular formate are connected to progression of serious diseases, including cancer and Alzheimer’s disease. Traditional methods for formate detection in biological environments often rely on sample destruction and/or extensive processing, resulting in a loss of spatiotemporal information. To help address these limitations, here we present the design, synthesis, and biological evaluation of a first-generation activity-based sensing system for live-cell formate imaging that relies on iridium transfer hydrogenation catalysis. Formate facilitates an aldehyde-to alcohol conversion on various fluorophore scaffolds to enable fluorescence detection of this one-carbon unit, including through a two-color ratiometric response with internal calibration. The resulting two-component probe system can detect changes in formate levels in living cells with high selectivity over potentially competing biological analytes. Moreover, this activity-based sensing system can visualize changes in endogenous formate fluxes through alterations of one-carbon pathways in cell-based models of human colon cancer, presaging the potential utility of this chemical approach to probe the continuum between one-carbon metabolism and signaling in cancer and other diseases. Formate ; Chemistry ; Fluorophore ; Endogeny ; Combinatorial chemistry ; Biochemistry ; Methyl formate ; Fluorescence ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Amino Acid Enzymes and Metabolism ; Nanoplatforms for cancer theranostics
Authors: Stephen Crossley | Logan Tenney | Vanha N. Pham | Xiao Xie | Michelle Zhao | Christopher J. Chang
Source: ChemRxiv (preprint, 2023-09-13)
Field: Chemistry — Inorganic Chemistry

A Transfer Hydrogenation Approach to Activity-Based Sensing of Formate in Living Cells Formate is a major reactive carbon species in one-carbon metabolism, where it serves as an endogenous precursor for amino acid and nucleic acid biosynthesis and a cellular source of NAD(P)H. On the other hand, aberrant elevations in cellular formate are connected to progression of serious diseases, including cancer and Alzheimer’s disease. Traditional methods for formate detection in biological environments often rely on sample destruction and/or extensive processing, resulting in a loss of spatiotemporal information. To help address these limitations, here we present the design, synthesis, and biological evaluation of a first-generation activity-based sensing system for live-cell formate imaging that relies on iridium transfer hydrogenation catalysis. Formate facilitates an aldehyde-to alcohol conversion on various fluorophore scaffolds to enable fluorescence detection of this one-carbon unit, including through a two-color ratiometric response with internal calibration. The resulting two-component probe system can detect changes in formate levels in living cells with high selectivity over potentially competing biological analytes. Moreover, this activity-based sensing system can visualize changes in endogenous formate fluxes through alterations of one-carbon pathways in cell-based models of human colon cancer, presaging the potential utility of this chemical approach to probe the continuum between one-carbon metabolism and signaling in cancer and other diseases. Formate ; Chemistry ; Fluorophore ; Endogeny ; Combinatorial chemistry ; Biochemistry ; Methyl formate ; Fluorescence ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Amino Acid Enzymes and Metabolism
Authors: Aycan Şengül
Source: DergiPark (Istanbul University) (article, 2023-02-21)
Field: Materials Science — Materials Chemistry

Monte Carlo Estimation of Mass Attenuation Coefficients of Some ZnO-doped Glass Samples Bu çalışma, Monte Carlo yöntemi kullanılarak ZnO katkılı bazı cam örneklerinin toplam kütle zayıflama katsayılarını hesaplamayı amaçlamaktadır. Simülasyonlar basitçe, silindir şeklinde soğurucu bir malzeme, NaI(Tl) detektörü,kolimatör ve soğurucuya doğru paralel bir ışın olarak yönlendirilen mono-enerjik fotonlar yayan nokta kaynaktan oluşmaktadır. Problem geometrisindeki tüm bileşenler, numune dışındaki malzemelerde herhangi bir etkileşimi önlemek için vakum bir küre ile çevrelenmiştir. Simülasyon düzeneği bu şekliyle, saçılan fotonların dedektördeki toplam akıya katkı yapması engellemiştir. Simülasyonlar, 10 keV-20 MeV enerji aralığında 39 farklı foton enerjisinde GAMOS 6.2 paketi kullanılarak gerçekleştirilmiştir. Bu çalışma .çinko oksitin cam örneklere ilave edilmesinin cam örneklerinin radyasyon soğurma özelliklerini arttırdığını göstermiştir. Çalışmanın sonuçları XCOM değerleri ile karşılaştırıldığında iyi bir uyum görülmektedir. Monte Carlo tekniğinin, basit bir model geometrisi kullanarak, geniş bir enerji aralığında, kütlesel zayıflama katsayılarının hesaplanması için bir alternatif olarak kullanılabileceğini ortaya koymuştur. Physics ; Monte Carlo method ; Analytical Chemistry (journal) ; Chemistry ; Mathematics ; Statistics ; Chromatography Radiation Shielding Materials Analysis ; Advanced X-ray and CT Imaging ; Digital Radiography and Breast Imaging
Authors: Ran Ma | Qiuhong Tan | Yingkai Liu | Qianjin Wang
Source: Journal of Physics Condensed Matter (article, 2023-12-11)
Field: Materials Science — Materials Chemistry

High performance photodetector based on CdS/CdS<sub>0.42</sub>Se<sub>0.58</sub> nanobelts heterojunction The ternary alloy CdS<i><sub>x</sub></i>Se<sub>1-<i>x</i></sub>combines the physical properties of CdS and CdSe, and its band gap can be adjusted by changing the element composition. The alloy has charming photoelectric properties as well as potential application value in photoelectric devices. In this work, the CdS/CdS<sub>0.42</sub>Se<sub>0.58</sub>nanobelt (NB) heterojunction device was prepared by chemical vapor deposition combined with a typical dry transfer technique. The heterojunction photodetector shows high light switching ratio of 6.79 × 10<sup>4</sup>, large spectral responsivity of 1260 A W<sup>-1</sup>, high external quantum efficiency of 2.66 × 10<sup>5</sup>% and large detectivity of 7.19 × 10<sup>15</sup>cm Hz<sup>1/2</sup>W<sup>-1</sup>under 590 nm illumination and 3 V bias. Its rise and decay time is about 45/90<i>μ</i>s. The performance of the heterojunction photodetector was comparable or even better than that of other CdS(Se) based photodetector device. The results indicate that the CdS/CdS<sub>0.42</sub>Se<sub>0.58</sub>NB heterojunction possesses a promising potential application in high performance photodetectors. Photodetector ; Heterojunction ; Optoelectronics ; Materials science Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Advanced Semiconductor Detectors and Materials
Authors: Yumi Yakiyama | Minghong Li | Dongyi Zhou | Tsuyoshi Abe | Chisato Sato | Kohei Sambe | Tomoyuki Akutagawa | Teppei Matsumura | Nobuyuki Matubayashi | Hidehiro Sakurai
Source: ChemRxiv (preprint, 2023-08-24)
Field: Materials Science — Materials Chemistry

Bowl-Direction Control of Monofluorosumanene in the Solid State A new curved π-conjugated molecule-1-fluorosumanene (1) was designed and synthesized which possesses one fluorine atom on the benzylic carbon of sumanene. This compound is able to exhibit bowl inversion in solution, leading to the formation of two diastere-omers 1endo and 1exo with different dipole moment. Experimental and theoretical investigation revealed energetical relationship among 1exo, 1endo and solvent to realize the control of exo:endo ratio in the single crystals of 1 by the correct choice of the crystalliza-tion solvent. Significantly, the molecular dynamics (MD) simulations revealed that 1exo positively worked for elongation of the stacking structure and the final exo:endo ratio was affected by the relative stability difference between 1endo and 1exo derived by solv-ation. Such controllable exo:endo ratio of 1 realized the preparation of unique materials showing totally different dielectric response from the same molecule 1 just by changing crystallization solvent. Solvent ; Dipole ; Molecule ; Conjugated system ; Crystallization ; Stacking ; Chemistry ; Dielectric ; Fluorine ; Crystallography ; Moment (physics) ; Materials science ; Chemical physics ; Computational chemistry ; Polymer ; Physics ; Organic chemistry ; Classical mechanics ; Optoelectronics Silicone and Siloxane Chemistry ; Synthesis and properties of polymers ; Synthesis and Properties of Aromatic Compounds
Authors: Oladipo IC | Ajadi KA | Ogunsona SB
Source: ACTA SCIENTIFIC MICROBIOLOGY (article, 2023-06-30)
Field: Materials Science — Materials Chemistry

In-vitro Anti-hypertensive, Anti-oxidant and Anti-fungal Properties of Green Synthesized Gold Nanoparticles from Icacina Trichantha Leaf Aqueous Extract Nanotechnology is one of the leading innovations in this dispensation; this research describes the green synthesis of gold nanoparticles from Icacina trichantha, and some of its biomedical applications.The extract of Icacina trichantha served as the reducing/capping agents while the gold chloride solution served as the precursor, the reaction resulted in colloidal suspension formation after photo-activation.The colloidal suspension was characterized using UV-Vis spectroscopy, FTIR, EDX and SEM.The UV-Vis spectrum of the AuNPs displayed strong peak at 562 nm.The FTIR showed prominent peaks at 3425.69, 2928.04,2362.88,1763.00,1635.69,1384.94 and 1089.82cm -1 , these are attributed to the involvement of proteins in the AuNPs bio-fabrication and capping.Gold was the most occurring metal noted in the EDX analysis while the SEM micrograph of the nanoparticles showed sizes between 23.34 -79.69nm.The AuNPs showed antifungal activity of 64.1%, 75.9%, 70.6%, 72.6% and 77.1% against Fusarium solani, Fusarium poae, Aspergillus niger, Aspergillus flavus and Penicillium avenatum respectively at 150 l /ml.The AuNPs showed significant antioxidant properties of 78.11%, 79.43% and 81.56% at 50, 100, 150 and 200l/ml against DPPH.The AuNPs showed a significant decrease in angiotensin converting enzyme (ACE) inhibitory activities as the concentration increased.The AuNPs showed angiotensin converting enzyme inhibitory activities of 44.94 1.094, 40.14 0.3604, 37.25 0.06860 and 36.76 0.03091% at concentration 50, 100, 150 and 200 g/ml respectively.Conclusively, the AuNPs could be applied in fumigants production, and formulation of agents against oxidative stress.The nanoparticles also displayed anti-hypertensive activities and could be used as a therapeutic agent in the control of blood pressure. Anti oxidant ; Colloidal gold ; In vitro ; Aqueous solution ; Chemistry ; Nuclear chemistry ; Aqueous extract ; Nanoparticle ; Traditional medicine ; Materials science ; Organic chemistry ; Nanotechnology ; Biochemistry ; Medicine Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Phytochemicals and Medicinal Plants
Authors: Qinnan He
Source: Highlights in Science Engineering and Technology (article, 2023-07-12)
Field: Chemistry — Inorganic Chemistry

Metal-organic Frameworks (MOFs) on Hydrogen Storage and Purification As a clean energy source, hydrogen shows promise as a potential substitute for non-renewable fossil fuels. However, the challenges with hydrogen include the difficulties in storing it feasibly and separating it from other gases mixed during industrial production. Metal-organic frameworks (MOFs) refer to crystalline substances that possess a significant porosity and expansive surface area, enabling them to effectively adsorb hydrogen via the van der Waals force. MOFs have been studied for ways to improve their surface area and hydrogen uptake capacities by various modification methods. This review discusses the key strategies for enhancing the hydrogen storage properties of MOFs to achieve the necessary increase in energy supply and the mechanisms behind the purification of hydrogen in practical use. Detailed discussions take place regarding synthesis methods, experimental testing results, and the mechanism behind the enhancement of hydrogen storage for each modification of MOF material discovered. Also, other parameters that may influence MOFs’ hydrogen storage properties are demonstrated, together with the separating mechanism of purifying hydrogen from other gases and isotopes. Hydrogen storage ; Hydrogen ; Expansive ; Metal-organic framework ; Fossil fuel ; Adsorption ; Materials science ; Nanotechnology ; van der Waals force ; Porosity ; Chemical engineering ; Renewable energy ; Hydrogen production ; Energy storage ; Process engineering ; Chemistry ; Molecule ; Organic chemistry ; Composite material ; Thermodynamics ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; Carbon dioxide utilization in catalysis
Authors: Alexander R. Epstein | Evan Walter Clark Spotte‐Smith | Maxwell C. Venetos | Oxana Andriuc | Kristin A. Persson
Source: ChemRxiv (preprint, 2023-02-10)
Field: Materials Science — Materials Chemistry

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics Hydrolysis reactions are ubiquitous in biological, environmental, and industrial chemistry. Density functional theory (DFT) is commonly employed to study the kinetics and reaction mechanisms of hydrolysis processes. Here, we present a new dataset, Barrier Heights for HydrOlysis - 36 (BH2O-36), to enable the design of density functional approximations (DFA) and the rational selection of DFAs for applications in aqueous chemistry. BH2O-36 consists of 36 diverse organic and inorganic forward and reverse hydrolysis reactions with reference energy barriers calculated at the CCSD(T)/CBS level. Using BH2O-36, we evaluate 63 DFAs. In terms of mean absolute error (MAE) and mean relative absolute error (MRAE), wB97M-V is the best-performing DFA tested, while MN12-L-D3(BJ) is the best-performing pure (non-hybrid) DFA. Broadly, we find that range-separated hybrid DFAs are necessary to approach chemical accuracy (0.043 eV). Although the best-performing DFAs include a dispersion correction to account for long-range interactions, we find that dispersion corrections do not generally improve MAE or MRAE for this dataset. Hydrolysis ; Density functional theory ; Range (aeronautics) ; Computer science ; Dispersion (optics) ; Approximation error ; Kinetics ; Aqueous solution ; Biological system ; Chemistry ; Applied mathematics ; Algorithm ; Thermodynamics ; Computational chemistry ; Mathematics ; Materials science ; Physical chemistry ; Organic chemistry ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Computational Drug Discovery Methods
Authors: Karlie Bach | Ryan Loughran | Alyssa Johnson | Eliseo Quiroz | Jacob M. Lessard | Kyle T. Smith | Nan‐Chieh Chiu | Makenzie T. Nord | Michael W. Burand | Margie Haak | Kyriakos C. Stylianou
Source: ChemRxiv (preprint, 2023-09-19)
Field: Materials Science — Materials Chemistry

Metal-organic Frameworks in General Chemistry Laboratory: Towards the Development of Students’ Scientific Identities Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic ligands. These materials have garnered significant attention due to their wide-ranging applications such as the capture of hazardous molecules, catalysis, production of value-added compounds and detection of ions or molecules in water. Despite their immense potential in various research fields, MOFs are rarely introduced in lower-division undergraduate chemistry courses. The aim of this study was to generate student interest in research by developing a new MOF laboratory experience. Students were tasked with synthesizing, characterizing, and utilizing MOFs to capture a hazardous molecule, using an inquiry-based learning approach. Over three laboratory periods, undergraduate students received instructions for synthesizing four MOFs. They were given the freedom to choose which MOF to synthesize and use for capture of either methylene blue or iodine. This hands-on experience exposed students to techniques not typically explored in general chemistry, including the use of crystallographic information files to examine MOF structures, powder X-ray diffraction, Fourier transform infrared spectrometry, and nitrogen adsorption isotherms. At the end of the term, students presented their work during a formal poster session where they received valuable feedback from faculty and graduate students at Oregon State University. Additionally, students participated in a survey to provide feedback on the learning outcomes of this new experiment, in which they expressed their interest in further exploring MOFs in the future. Chemistry ; Metal-organic framework ; Molecule ; Nanotechnology ; Adsorption ; Organic chemistry ; Materials science Machine Learning in Materials Science ; Various Chemistry Research Topics