jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jala Zeynalova | Sevda Alasgarova | R Gianordoli-Neto | G Padovani | J Mondelli | M De Lima-Navarro | J Mendona | S Santiago | C Pfeifer | J Ferracane | R Sakaguchi | R Braga | B Baracco | M Fuentes | L Ceballos | M Magno | G Nascimento | Y Da Rocha | G Paula | S Loretto | L Maia | M Downer | N Azli | R Bedi | D Moles | D Setchell | F Beck | S Lettner | A Graf | B Bitriol | N Dumitrescu | P Bauer | A Moritz | A Schedle | M Kaizer | De Oliveira-Ogliari | A Cenci | M Opdam | N Moraes | R | A Kakaboura | M Fragouli | C Rahiotis | N Silikas | K Rode | P De Freitas | P Lloret | L Powell | M Turbino | S Beun | T Glorieux | J Devaux | J Vreven | G Leloup | D Hamid | A Esawi | I Sami | R Elsalawy | A Cetin | N Unlu | N Cobanoglu | L Boaro | F Gonalves | T Guimares | A Versluis
Source: NATURE AND SCIENCE (article, 2023-12-01)
Field: Materials Science — Polymers and Plastics

CLASSIFICATION OF FILLING MATERIALS After a brief review of current restorative materials and classifications, this article discusses the latest developments in polymer-based direct filling materials, with emphasis on products and studies available in the last 10 years. This will include the more recent bulk-fill composites and selfadhesive materials, for which clinical evidence of success, albeit somewhat limited, is already available. The article will also introduce the latest cutting edge research topics on new materials for composite restorations, and an outlook for the future of how those may help improve the service-life of dental composite restorations. Materials science Textile materials and evaluations ; Material Properties and Processing
Authors: Matthias Dodenhöft | Izumi Mochizuki | Ken Wada | Toshio Hyodo | Péter Richter | Philip Schädlich | Thomas Seyller | Christoph Hugenschmidt
Source: iMPULSE (Heinz Maier-Leibnitz Zentrum) (preprint, 2023-06-29)
Field: Materials Science — Materials Chemistry

Determination of the Spacing Between Hydrogen-Intercalated Quasi-Free-Standing Monolayer Graphene and 6H-SiC(0001) Using Total-Reflection High-Energy Positron Diffraction We have investigated the structure of hydrogen-intercalated quasi-free-standing monolayer graphene (QFMLG) grown on 6H-SiC(0001) by employing total-reflection high-energy positron diffraction (TRHEPD). At least nine diffraction spots of the zeroth order Laue zone were resolved along &lt;11-20&gt; and three along &lt;1-100&gt;, which are assigned to graphene, SiC and higher order spots from multiple diffraction on both lattices. We further performed rocking curve analysis based on the full dynamical diffraction theory to precisely determine the spacing between QFMLG and the SiC substrate. Our study yields a spacing of d = 4.18(6)Å that is in excellent agreement with the results from density-functional theory (DFT) calculations published previously. Diffraction ; Monolayer ; Graphene ; Materials science ; Reflection (computer programming) ; Density functional theory ; Hydrogen ; Electron diffraction ; Substrate (aquarium) ; Positron ; Crystallography ; Molecular physics ; Optics ; Nanotechnology ; Chemistry ; Physics ; Computational chemistry Graphene research and applications ; Muon and positron interactions and applications ; Boron and Carbon Nanomaterials Research
Authors: H.N. Kholmirzaeva | Normurоt Fayzullaev | O.O. Normurodov | G.Sh. Haydarov
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sustainable Nanocarbon Synthesis from Locally Available Natural Raw Materials: Versatile Properties and Wide-Ranging Applications Nanocarbon materials, characterized by their exceptional properties and nanoscale structure, have garnered significant attention for their diverse applications in energy storage, catalysis, and water purification. This review article explores the sustainable synthesis of nanocarbon from locally available natural raw materials, such as walnut shells, rice husks, and bamboo. By harnessing waste materials, researchers promote environmental consciousness and cost-effectiveness, while also reducing waste accumulation and resource consumption. The classification of nanocarbons, including graphene, carbon nanotubes, fullerenes, and activated carbon, offers insights into their unique advantages and potential applications. Moreover, the versatility of extraction methods, such as pyrolysis, carbonization, and activation, enables the tailoring of nanocarbon properties to suit specific applications. The wide-ranging applications of nanocarbon materials, from energy storage to biomedical uses, highlight their immense potential in addressing diverse challenges and driving technological advancements. By embracing sustainable practices in nanocarbon synthesis, this review underscores the pivotal role of locally sourced nanocarbon materials in promoting a greener and more resilient future. Nanotechnology ; Materials science ; Carbonization ; Raw material ; Carbon nanotube ; Carbon fibers ; Biochemical engineering ; Engineering ; Chemistry Supercapacitor Materials and Fabrication ; Carbon Nanotubes in Composites ; Advancements in Battery Materials
Authors: Peng Yu | Wen Zhang | Song Lin
Source: ChemRxiv (preprint, 2023-05-04)
Field: Chemistry — Organic Chemistry

Enantioselective radical cascade cyclization via Ti-catalyzed redox relay Radical cascade cyclization reactions provide an efficient method for the construction of polycyclic architectures with multiple stereogenic centers. However, achieving enantioselectivity control of this type of reaction is a challenging task. Here, we report an enantioselective cyclization of polyfunctional substrates containing cyclopropyl ketone and alkyne units, wherein the stereochemical outcome is directed by a chiral Ti(salen) catalyst. This transformation was proposed to proceed via a radical cascade process involving the reductive ring-opening of the cyclopropyl ketone followed by two annulation events entailing cyclization of the ensuing alkyl radical onto the alkyne and subsequent addition of the incipient vinyl radical to the Ti(IV)-enolate. Stereocenter ; Enantioselective synthesis ; Alkyne ; Radical cyclization ; Chemistry ; Ketone ; Annulation ; Catalysis ; Cascade ; Combinatorial chemistry ; Redox ; Alkyl ; Medicinal chemistry ; Stereochemistry ; Organic chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; CO2 Reduction Techniques and Catalysts
Authors: Stanislav Kurajica | Marija Vuković Domanovac | Katarina Mužina
Source: Macedonian Journal of Chemistry and Chemical Engineering (article, 2023-12-25)
Field: Materials Science — Materials Chemistry

Polyol synthesis of Ag nanowires and biocidal activity of the obtained product Silver nanowires were prepared by the polyol process with ethylene glycol as a solvent and reducing agent, silver nitrate as a silver source, polyvinylpyrrolidone as a growth-directing agent, stabilizer and agglomeration prevention agent, and copper chloride as a growth control agent. The product was characterized by UV–Vis spectroscopy, scanning electron microscopy, and X-ray diffraction. The biocidal activity of silver nanowires was investigated using the disc diffusion method on the bacteria Bacillus subtilis and Pseudomonas aeruginosa and the fungi Aspergillus niger and Candida albicans. X-ray diffraction and scanning electron microscopy showed that, in addition to silver nanowires, the product also contains quasi-spherical silver nanoparticles and some silver chloride. Based on the results of UV–Vis spectroscopy and scanning electron microscopy, it was estimated that the diameter of the nanowires is 200–300 nm. Nanowires have shown weak bactericidal and good fungicidal activity. Silver nanowires showed particularly good activity in inhibiting the growth of Candida albicans. Silver nitrate ; Scanning electron microscope ; Materials science ; Ethylene glycol ; Nuclear chemistry ; Silver nanoparticle ; Chemical engineering ; Nanowire ; Chemistry ; Nanotechnology ; Nanoparticle ; Organic chemistry Nanoparticles: synthesis and applications
Authors: Anders S. Gertsen | Kurt V. Mikkelsen
Source: Japan Journal of Research (article, 2023-09-19)
Field: Materials Science — Materials Chemistry

The Switching Mechanisms of Dihydroazulene/ Vinylheptafulvene Photo-/Thermoswitches We have investigated the switching mechanisms of photochromic systems that are relevant for harvesting, storing, and releasing solar energy. We consider storage of solar energy in the form of energetic chemical bonds via light-induced isomerization reactions. The approach concerns photoswitches that upon irradiation isomerize to high-energy metastable isomers and through the corresponding backreaction will release the stored energy. Thereby, we have considered molecular closed-cycle energy storage systems that do not involve the release of CO2 . We present potential energy surfaces for ground states and excited states and discuss the roles that these states play when harvesting, storing, and releasing solar energy. Furthermore, we have illustrated new approaches for obtaining synergy between theoretical modeling and future experimental work. Business Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Synthesis and Properties of Aromatic Compounds
Authors: Shengli Zhuang | Dong Chen | Wai‐Pan Ng | Lijuan Liu | Mengying Sun | Dongyi Liu | Tehseen Nawaz | Qi Xia | Xia Wu | Yong‐Liang Huang | Seungkyu Lee | Jun Yang | Jian He
Source: Angewandte Chemie (article, 2023-06-16)
Field: Materials Science — Materials Chemistry

Phosphine‐Triggered Structural Defects in Au<sub>44</sub> Homologues Boost Electrocatalytic CO<sub>2</sub> Reduction Abstract The systematic induction of structural defects at the atomic level is crucial to metal nanocluster research because it endows cluster‐based catalysts with highly reactive centers and allows for a comprehensive investigation of viable reaction pathways. Herein, by substituting neutral phosphine ligands for surface anionic thiolate ligands, we establish that one or two Au 3 triangular units can be successfully introduced into the double‐stranded helical kernel of Au 44 (TBBT) 28 , where TBBT=4‐ tert ‐butylbenzenethiolate, resulting in the formation of two atomically precise defective Au 44 nanoclusters. Along with the regular face‐centered‐cubic (fcc) nanocluster, the first series of mixed‐ligand cluster homologues is identified, with a unified formula of Au 44 (PPh 3 ) n (TBBT) 28−2 n ( n =0–2). The Au 44 (PPh 3 )(TBBT) 26 nanocluster having major structural defects at the bottom of the fcc lattice demonstrates superior electrocatalytic performance in the CO 2 reduction to CO. Density functional theory calculations indicate that the active site near the defects significantly lowers the free energy for the *COOH formation, the rate‐determining step in the whole catalytic process. Nanoclusters ; Phosphine ; Cluster (spacecraft) ; Catalysis ; Density functional theory ; Chemistry ; Crystallography ; Metal ; Materials science ; Computational chemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Quantum Dots Synthesis And Properties
Authors: Satadeep Bhattacharjee | Namitha Anna Koshi | Seung‐Cheol Lee
Source: arXiv (Cornell University) (preprint, 2023-11-20)
Field: Materials Science — Materials Chemistry

Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the exchange and correlation enhancement factor complexities within Density Functional Theory (DFT). Our customized functionals offer a clearer and more realistic alternative to DFT+U methods, which demand large negative U values for elements like Sulfur (S), Selenium (Se), and Phosphorus (P). Moreover, these functionals are more cost-effective than GW or Heyd-Scuseria-Ernzerhof (HSE) hybrid functional methods, therefore, significantly facilitating the way for unified workflows in analyzing electronic structure, dielectric constants, effective masses, and further transport and elastic properties, allowing for seamless calculations across various properties. We point out that such development could be helpful in the creation of comprehensive databases of band gap and dielectric properties of the materials without expensive calculations. Furthermore, for the semiconductors studied, we show that these customized functionals and the Strongly Constrained and Appropriately Normed semilocal density functional (SCAN) perform similarly in terms of the band gap. Semiconductor ; Hybrid functional ; Density functional theory ; Band gap ; Workflow ; Dielectric ; Materials science ; Range (aeronautics) ; Computational chemistry ; Nanotechnology ; Computer science ; Statistical physics ; Chemistry ; Physics ; Optoelectronics Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Inorganic Fluorides and Related Compounds
Authors: Р. Р. Хуснутдинов | Г. В. Мозжухин | N. R. Khusnutdinova | B. M. Salakhutdinov
Source: Power engineering research equipment technology (article, 2023-08-21)
Field: Materials Science — Materials Chemistry

High-Q litz wire NQR sensor for medical applications RELEVANCE. The design and development of radio frequency (RF) coil sensors is an important engineering and, at the same time, fundamental task for those radio spectroscopic instruments that require an increase in sensitivity, measured as a signal-to-noise ratio (SNR). Radio spectroscopy of nuclear quadrupole resonance (NQR), especially in nitrogen compounds, in which the resonant frequency is very low and ranges from a few megahertz or lower to hundreds of kilohertz, requires the use of special solutions to increase the sensitivity. PURPOSE. Theoretical substantiation and search for a technical solution that allows achieving high sensitivity on standard equipment through the use of a high-quality sensor. METHODS. Methods for optimizing the design of sensors for NQR/NMR spectrometers are considered. The design of the sensor for the NQR spectrometer, which contains an inductance coil wound with a Litz wire, has been calculated and designed. RESULTS. A high-quality coil for the spectrometer sensor was made, which gives an increase in the quality factor by about 1.5 times. The use of a spectrometer with this coil made it possible to confidently record weak noisy signals of paracetamol at a low duty cycle. The sensitivity of the sensor made it possible to distinguish preparations from different manufacturers by their spectral characteristics. CONCLUSIONS. A solenoid sensor has been developed, modeled and manufactured, which has a high quality factor and allows recording quadrupole resonance signals of drugs (paracetamol) by a non-destructive method directly through the package. The possibility of using such a sensor for quality control of medicines, detection of falsified and counterfeit medicines is shown. Electromagnetic coil ; Spectrometer ; Sensitivity (control systems) ; Duty cycle ; Nuclear quadrupole resonance ; Quality (philosophy) ; Noise (video) ; Inductance ; Radiofrequency coil ; Solenoid ; Materials science ; Nuclear magnetic resonance ; Computer science ; Electronic engineering ; Electrical engineering ; Optics ; Physics ; Engineering ; Voltage Solid-state spectroscopy and crystallography ; Advanced NMR Techniques and Applications ; Nonlinear Optical Materials Research
Authors: Jianwei Shen | Jiayu Liang | Qixu Zhao | Menghui Jia | Jinquan Chen | Haitao Sun | Qinghong Yuan | Hong-Guang Duan | Ajay Jha | Yan Yang | Zhenrong Sun
Source: arXiv (Cornell University) (preprint, 2023-07-24)
Field: Materials Science — Materials Chemistry

Coherent Dynamics of Charge Carriers in γ-InSe Revealed by Ultrafast Spectroscopy For highly efficient ultrathin solar cells, layered indium selenide (InSe), a van der Waals solid, has shown a great promise. In this paper, we study the coherent dynamics of charge carriers generation in γ-InSe single crystals. We employ ultrafast transient absorption spectroscopy to examine the dynamics of hot electrons after resonant photoexcitation. To study the effect of excess kinetic energy of electrons after creating A exciton (VB1 to CB transition), we excite the sample with broadband pulses centered at 600, 650, 700 and 750 nm, respectively. We analyze the relaxation and recombination dynamics in γ-InSe by global fitting approach. Five decay associated spectra with their associated lifetimes are obtained, which have been assigned to intraband vibrational relaxation and interband recombination processes. We extract characteristic carrier thermalization times from 1 to 10 ps. To examine the coherent vibrations accompanying intraband relaxation dynamics, we analyze the kinetics by fitting to exponential functions and the obtained residuals are further processed for vibrational analysis. A few key phonon coherences are resolved and ab-initio quantum calculations reveal the nature of the associated phonons. The wavelet analysis is employed to study the time evolution of the observed coherences, which show that the low-frequency coherences last for more than 5 ps. Associated calculations reveal that the contribution of the intralayer phonon modes is the key determining factor for the scattering between free electrons and lattice. Our results provide fundamental insights into the photophysics in InSe and help to unravel their potential for high-performance optoelectronic devices. Photoexcitation ; Phonon ; Ultrafast laser spectroscopy ; Electron ; Relaxation (psychology) ; Spectroscopy ; Charge carrier ; Exciton ; Molecular physics ; Atomic physics ; Condensed matter physics ; Materials science ; Physics ; Excited state ; Quantum mechanics Solid-state spectroscopy and crystallography ; Chalcogenide Semiconductor Thin Films ; Nonlinear Optical Materials Research
Authors: Smaı̈l Triki | Narsimhulu Pittala | Emmelyne Cuza | Dawid Pinkowicz | Michał Magott | Mathieu Marchivie | Kamel Boukheddaden
Source: SPIRE - Sciences Po Institutional REpository (article, 2023-11-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Antagonist elastic interactions tuning spin crossover and LIESST behaviors in Fe(II) complexes International audience Spin crossover ; Crossover ; Antagonist ; Condensed matter physics ; Physics ; Materials science ; Computer science ; Internal medicine ; Medicine ; Receptor Magnetism in coordination complexes ; Electron Spin Resonance Studies ; Lanthanide and Transition Metal Complexes
Authors: Tristan da Câmara Santa Clara Gomes | Nicolas Marchal | Joaquín de la Torre Medina | Flavio Abreu Araujo | Luc Piraux
Source: arXiv (Cornell University) (preprint, 2023-12-22)
Field: Materials Science — Materials Chemistry

Thermoelectric and magneto-transport characteristics of interconnected networks of ferromagnetic nanowires and nanotubes Macroscopic-scale nanostructures, situated at the interface of nanostructures and bulk materials, hold significant promise in the realm of thermoelectric materials. Nanostructuring presents a compelling avenue for enhancing material thermoelectric performance as well as unlocking intriguing nanoscale phenomena, including spin-dependent thermoelectric effects. This is achieved while preserving high power output capabilities and ease of measurements related to the overall macroscopic dimensions. Within this framework, the recently developed three-dimensional interconnected nanowire and nanotube networks, integrated into a flexible polymer membrane, emerge as promising candidates for macroscopic nanostructures. The flexibility of these composites also paves the way for advances in the burgeoning field of flexible thermoelectrics. In this study, we demonstrate that the three-dimensional nanowire networks made of ferromagnetic metals maintain the intrinsic bulk thermoelectric power of their bulk constituent even for a diameter reduced to approximately 23 nm. Furthermore, we showcase the pioneering magneto-thermoelectric measurements of three-dimensional interconnected nickel nanotube networks. These macroscopic materials, comprising interconnected nanotubes, enable the development of large-area devices that exhibit efficient thermoelectric performance, while their nanoscale tubular structures provide distinctive magneto-transport properties. This research represents a significant step toward harnessing the potential of macroscopic nanostructured materials in the field of thermoelectrics. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Nanowire ; Nanotechnology ; Seebeck coefficient ; Nanostructure ; Carbon nanotube ; Thermoelectric generator ; Ferromagnetism ; Engineering physics ; Condensed matter physics ; Thermal conductivity ; Composite material ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Yan Nie | Yue Liu | Xun Xu | Weiwei Wang | Nico Scharnagl | Matthias Heuchel | Andreas Lendlein | Nan Ma
Source: Advanced Materials Interfaces (article, 2023-05-28)
Field: Materials Science — Surfaces, Coatings and Films

A Model of Using the Asymmetric Polydopamine Thin Film for Mimicking Epithelial Folding In Vitro Abstract The basement membrane (BM) is a biointeractive ultrathin network with distinct composition and organization of its epithelial and stromal sides, which render BMs with asymmetric biofunctions and mechanical properties. There are difficulties in the recapitulation of the highly hierarchical structure and function of BM. Here, the interfacial assembly method for the generation of BM mimics is applied. Dopamine is the starting material for the polymerization and assembly of polydopamine (PDA) into asymmetric materials. Compared to the PDA coating formed at the solid/liquid interface (≈20 nm), the PDA film formed at the air/liquid interface displays a thickness of ≈100 nm. Moreover, it possesses an asymmetric surface topography and an apparent Young's modulus of ≈1.0 MPa, which is structurally and mechanically similar to natural BMs. Of interest, the airside and the waterside of the PDA film exhibit differences in their adhesion affinity to the human skin keratinocytes. With stronger active mechanical processes between living cells and the waterside of PDA film, epithelial folding could be mimicked. Together, the PDA film is able to recapitulate the structural and mechanical complexity of natural BMs, indicating the prospective future of using PDA films for in vitro modeling cell‐BM interaction and tissue formation. Materials science ; Adhesion ; Folding (DSP implementation) ; Biophysics ; Coating ; In vitro ; Membrane ; Basement membrane ; Nanotechnology ; Thin film ; Polymerization ; Chemical engineering ; Composite material ; Polymer ; Chemistry ; Cell biology ; Biochemistry Polymer Surface Interaction Studies ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Michael L. Barsoum | Roberto dos Reis | Omar K. Farha | Vinayak P. Dravid
Source: Microscopy and Microanalysis (article, 2023-07-22)
Field: Chemistry — Inorganic Chemistry

Mechanistic Determination of Metal–Organic Framework Degradation Under Humid Conditions Through <i>Ex-situ</i> STEM-PDF Degradation (telecommunications) ; In situ ; Environmental chemistry ; Environmental science ; Materials science ; Chemistry ; Engineering ; Organic chemistry ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Arsenic contamination and mitigation ; Environmental remediation with nanomaterials
Authors: Cristiano L. P. Oliveira | Paulo R. A. F. Garcia | W. W. R. Araújo | Gabriel Braga Marques Teobaldo | Alan Silva de Menezes | Larissa Otubo
Source: Acta Crystallographica Section A Foundations and Advances (article, 2023-08-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and characterization of gold nanorods Nanorod ; Characterization (materials science) ; Nanotechnology ; Materials science Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis