jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hong Wang | Ji Zhou | Duofu Song | Yi Wang
Source: Physical review. B./Physical review. B (article, 2022-01-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Active tuning of near-infrared electromagnetic responses in the graphene/silicon hybrid nanohole arrays by electrical control Dynamic tuning of electromagnetic responses guarantees numerous applications in subwavelength optoelectronics. In this paper, by taking advantages strong field confinement of all-dielectric nanohole arrays and tunability of optical conductivity through changes to the Fermi level of graphene, we present variable electromagnetic responses of the graphene/silicon hybrid nanohole arrays in the near-infrared region through simulations and experiments. We demonstrate a high quality $(Q)$ factor of toroidal dipoles resonance change from 1660 to 910 with a 0.3-nm shift in resonant wavelength. In addition, we observe a hysteretic optical behavior at 1593 nm, which originates from the interface between graphene and the ion gel and a slow polarization response in ion gel at the kHz scale. This complementary metal-oxide-semiconductor compatible flat platform, with combined advantages of low power consumption and compact footprint, enables fruitful applications in modulators, photonic memory, artificial intelligence, and neuromorphic computing. Graphene ; Materials science ; Optoelectronics ; Silicon ; Dielectric ; Metamaterial ; Infrared ; Semiconductor ; Photonics ; Microwave ; Optics ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Graphene research and applications
Authors: M. Junaid Iqbal Khan | Juan Liu | Abid Latif | Iqra Majeed | Hamid Ullah | Mazia Asghar | Javed Ahmad
Source: Journal of Molecular Modeling (article, 2022-09-12)
Field: Materials Science — Materials Chemistry

Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS2 for optoelectronic applications Spintronics ; Doping ; Magnetism ; Magnetic moment ; Materials science ; Miniaturization ; Dopant ; Condensed matter physics ; Band gap ; Electronic structure ; Photonics ; Optoelectronics ; Absorption (acoustics) ; Nanotechnology ; Ferromagnetism ; Physics 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; MXene and MAX Phase Materials
Authors: Pavlos Zoubouloglou | Eduardo García‐Portugués | J. S. Marron
Source: Journal of Computational and Graphical Statistics (article, 2022-09-03)
Field: Chemistry — Analytical Chemistry

Scaled Torus Principal Component Analysis A particularly challenging context for dimensionality reduction is multivariate circular data, that is, data supported on a torus. Such kind of data appears, for example, in the analysis of various phenomena in environmental sciences and astronomy, as well as in molecular structures. This article introduces Scaled Torus Principal Component Analysis (ST-PCA), a novel approach to perform dimensionality reduction with toroidal data. ST-PCA finds a data-driven map from a torus to a sphere of the same dimension and a certain radius. The map is constructed with multidimensional scaling to minimize the discrepancy between pairwise geodesic distances in both spaces. ST-PCA then resorts to principal nested spheres to obtain a nested sequence of subspheres that best fits the data, which can afterwards be inverted back to the torus. Numerical experiments illustrate how ST-PCA can be used to achieve meaningful dimensionality reduction on low-dimensional torii, particularly with the purpose of clusters separation, while two data applications in astronomy (on a three-dimensional torus) and molecular biology (seven-dimensional torus) show that ST-PCA outperforms existing methods for the investigated datasets. Supplementary materials for this article are available online. Dimensionality reduction ; Torus ; Principal component analysis ; Multidimensional scaling ; Context (archaeology) ; Curse of dimensionality ; Mathematics ; Pairwise comparison ; Dimension (graph theory) ; Geodesic ; Computer science ; Pattern recognition (psychology) ; Artificial intelligence ; Geometry ; Combinatorics ; Statistics ; Geography Spectroscopy and Chemometric Analyses ; Image Processing and 3D Reconstruction ; Fractal and DNA sequence analysis
Authors: Balduin Katzer | Kolja Zoller | D. Weygand | Katrin Schulz
Source: Journal of the Mechanics and Physics of Solids (article, 2022-08-18)
Field: Materials Science — Materials Chemistry

Identification of dislocation reaction kinetics in complex dislocation networks for continuum modelling using data-driven methods Dislocation ; Slip (aerodynamics) ; Slip line field ; Materials science ; Dislocation creep ; Critical resolved shear stress ; Plasticity ; Peierls stress ; Deformation (meteorology) ; Crystallography ; Mechanics ; Thermodynamics ; Composite material ; Physics ; Chemistry ; Shear rate ; Rheology Microstructure and mechanical properties ; Hydrogen embrittlement and corrosion behaviors in metals ; High Temperature Alloys and Creep
Authors: Baoqin Cai | Marco Bocola | Ameng Zhou | Fenshuai Sun | Qing Xu | Jiadong Yang | Tianran Shen | Zhaoqi Zhang | Lei Sun | Yaoyao Ji | Yong Koy Bong | Thomas Daußmann | Haibin Chen
Source: Bioorganic & Medicinal Chemistry (article, 2022-06-11)
Field: Materials Science — Materials Chemistry

Computer-aided directed evolution ofl-threonine aldolase for asymmetric biocatalytic synthesis of a chloramphenicol intermediate Chemistry ; Aldolase A ; Directed evolution ; Selectivity ; Substrate (aquarium) ; Threonine ; Combinatorial chemistry ; Stereochemistry ; Amino acid ; Enzyme ; Organic chemistry ; Biochemistry ; Catalysis ; Mutant ; Serine Enzyme Structure and Function ; Amino Acid Enzymes and Metabolism ; Protein Structure and Dynamics
Authors: Mahboubeh Dolatyari | Ali Rostami
Source: Scientific Reports (article, 2022-11-19)
Field: Materials Science — Materials Chemistry

Strong anti-viral nano biocide based on Ag/ZnO modified by amodiaquine as an antibacterial and antiviral composite In this paper, we synthesized Ag/ZnO composite colloidal nanoparticles and the surface of nanoparticles was improved by amodiaquine ligand. The synthesized nanoparticles were characterized using the XRD diffraction pattern, FT-IR Spectroscopy, TEM image, and UV-Vis spectroscopy. The antibacterial, antifungal, and antiviral effects of the synthesized colloid were examined on E.coli, Staphylococcus aureus, Pseudomonas aeruginosa, and Enterococcus hirae bacteria, and Candida Albicans and form spore aspergillus fungi, also influenza, herpes simplex, and covid 19 viruses. The results indicate more than 7 log removal of the bacteria, fungi, and viruses by synthesized colloid with a concentration of 15 μg/L (Ag)/50 µg/ml (ZnO). This removal for covid 19 virus is from 3.2 × 10<sup>8</sup> numbers to 21 viruses within 30 s. Also, irritation and toxicity tests of the synthesized colloid show harmless effects on human cells and tissues. These colloidal nanoparticles were used as mouthwash solution and their clinical tests were done on 500 people infected by the coronavirus. The results indicate that by washing their mouth and nose three times on day all patients got healthy at different times depending on the depth of the disease. Almost all people with no signs of infection and using this solution as a mouthwash didn't infect by the virus during the study. Biocide ; Amodiaquine ; Composite number ; Nano- ; Chemistry ; Materials science ; Medicine ; Composite material ; Chloroquine ; Immunology ; Organic chemistry Nanoparticles: synthesis and applications ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Yuanwu Xu | Hao Shu | Hongchuan Qin | Xiaolong Wu | Jingxuan Peng | Chang Jiang | Zhiping Xia | Yongan Wang | Xi Li
Source: Energies (article, 2022-03-30)
Field: Materials Science — Materials Chemistry

Real-Time State of Health Estimation for Solid Oxide Fuel Cells Based on Unscented Kalman Filter The evolution of performance degradation has become a major obstacle to the long-life operation of the Solid Oxide Fuel Cell (SOFC) system. The feasibility of employing degradation resistance to assess the State of Health (SOH) is proposed and verified. In addition, a real-time Unscented Kalman Filter (UKF) based SOH estimation method is further proposed to eliminate the disturbance of calculating the SOH directly utilizing measurement and electric balance model. The results of real-time SOH estimation with an UKF under constant and varying load conditions demonstrate the feasibility and effectiveness of the SOFC performance degradation assessment method. Kalman filter ; Extended Kalman filter ; Control theory (sociology) ; Solid oxide fuel cell ; Degradation (telecommunications) ; State of health ; Computer science ; Engineering ; Power (physics) ; Electronic engineering ; Chemistry ; Control (management) ; Battery (electricity) Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors
Authors: Juan Carlos Del-Pino-López | Pedro Cruz-Romero | Juan Carlos Bravo Rodríguez
Source: Electric Power Systems Research (article, 2022-08-10)
Field: Materials Science — Materials Chemistry

Evaluation of the power frequency magnetic field generated by three-core armored cables through 3D finite element simulations The great expansion in offshore power plants is raising the concern regarding the cumulative effect of the electromagnetic field emissions caused by submarine power cables. In this sense, owners are required to predict these emissions during the permitting and consenting process of new power plants. This is a challenging task, especially in the case of HVAC three-core armored cables due to their complex geometry. Customarily, 2D approaches based on the finite element method (FEM) have been employed for evaluating the magnetic field emissions caused by these cables. However, inaccurate results are obtained since the phase conductors and armor twisting is omitted. This work develops, for the first time in the literature, an in-depth analysis of the magnetic field caused by this type of cable through an ultra-shortened 3D-FEM model, which is also faced to experimental measurements taken on an actual 132 kV, 800 mm2 three-core armored cable. Relevant conclusions are derived regarding the impact of the cable design on the magnetic field emissions, including material properties, as well as single and double-layer armors, presenting the proposed model not only as a valuable tool for predicting purposes, but also for optimizing cable design in terms of magnetic field emissions. Finite element method ; Electrical conductor ; Engineering ; Power cable ; Magnetic field ; Core (optical fiber) ; Power (physics) ; Field (mathematics) ; Structural engineering ; Work (physics) ; Submarine ; Marine engineering ; Electrical engineering ; Mechanical engineering ; Telecommunications ; Layer (electronics) ; Materials science ; Physics High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Lightning and Electromagnetic Phenomena
Authors: Hongtao Xu | Yan Wang | Hewei Dong | Yiyuan Zhang | Yuang Gu | Shuning Zhang | Meng Yu | Jie Li | Xiao Jie Shi | Qun Ji | Lili Liu | Peixiang Ma | Fei Ma | Guang Yang | Wei Hou
Source: Angewandte Chemie (article, 2022-05-17)
Field: Chemistry — Organic Chemistry

Selenylation Chemistry Suitable for On‐Plate Parallel and On‐DNA Library Synthesis Enabling High‐Throughput Medicinal Chemistry Abstract Click chemistry is a concept wherein modular synthesis is used for rapid functional discovery. To this end, continuous discovery of clickable chemical transformations is the pillar to support the development of this field. This report details the development of a clickable C3‐H selenylation of indole that is suitable for on‐plate parallel and DNA‐encoded library ( Se DEL) synthesis via bioinspired LUMO activation strategy. This reaction is modular, robust and highly site‐selective, and it features a simple and mild reaction system (catalyzed by nonmetallic B(C 6 F 5 ) 3 at room temperature), high yields and excellent functional group compatibility. Using this method, a library of 1350 indole‐selenides was parallel synthesized in an efficient and practical manner, enabling the rapid identification of 3 ai as a promising compound with nanomolar antiproliferative activity in cancer cells via in situ phenotypic screening. These results indicate the great potential of this new clickable selenylation reaction in high‐throughput medicinal chemistry and chemical biology. Modular design ; Chemistry ; Pillar ; Combinatorial chemistry ; Drug discovery ; Indole test ; Nanotechnology ; Computer science ; Materials science ; Organic chemistry ; Biochemistry Click Chemistry and Applications ; Sulfur-Based Synthesis Techniques ; Advanced biosensing and bioanalysis techniques
Authors: Yong X. Gan
Source: Journal of Materiomics (article, 2022-09-13)
Field: Materials Science — Polymers and Plastics

Recent development of thermoelectric nanofibers and their composites This review deals with the recent development of thermoelectric (TE) nanofibers and their composite materials. Typical processing and manufacturing technologies for preparing nanofibers are introduced. Specifically, electrospinning, electrochemical oxidation, and liquid phase chemical deposition approaches are discussed. Various kinds of TE nanofibers are introduced one-by-one. Several important inorganic and organic nanofibers including carbon-based nanofibers, conducting polymer-based nanofibers, and transition metal oxide-based nanofibers with significant thermoelectric responses are shown. Thermoelectric properties of some important nanofibers are compared. The applications of TE nanofibers for energy conversion, thermal imaging and temperature sensing are illustrated. Perspectives and concluding remarks are presented. Nanofiber ; Materials science ; Electrospinning ; Thermoelectric effect ; Nanotechnology ; Carbon nanofiber ; Thermoelectric materials ; Polymer ; Composite material ; Carbon nanotube ; Thermal conductivity Conducting polymers and applications ; Advanced Thermoelectric Materials and Devices ; Supercapacitor Materials and Fabrication
Authors: Tian Zhao | Hexin Zhu | Ming Dong | Minmin Zou | Songfan Tang | Mingliang Luo | Xianggang Li
Source: Inorganics (article, 2022-03-04)
Field: Chemistry — Inorganic Chemistry

Low-Temperature and Additive-Free Synthesis of Spherical MIL-101(Cr) with Enhanced Dye Adsorption Performance The chromium-benzenedicarboxylate metal–organic framework (MOF), MIL-101(Cr), is one of the most well-investigated and widely used prototypical MOFs. Regarding its synthesis, the use of a toxic modulator (usually HF) and high reaction temperature (220 °C) are the main factors hindering its further expansion of production and utilization. In fact, high quality MIL-101(Cr) crystals can be prepared at a much lower temperature (160 °C) with spherical morphology via an additive-free approach. Compared to traditional octahedral MIL-101(Cr), the spherical MIL-101(Cr) possesses higher adsorption performance toward dye molecules, including methyl orange (MO) and rhodamine B (RB). The results suggest that toxic additives and high reaction temperatures are not essential in the synthesis of MIL-101(Cr), and the fabrication of spherical MIL-101(Cr) may offer a facile and effective pathway for the large-scale industrial application of MIL-101(Cr). Adsorption ; Chromium ; Methyl orange ; Rhodamine B ; Octahedron ; Materials science ; Metal-organic framework ; Chemical engineering ; Molecule ; Fabrication ; Nanotechnology ; Chemistry ; Crystallography ; Organic chemistry ; Metallurgy ; Catalysis ; Crystal structure Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Magnesium Oxide Properties and Applications
Authors: Sven Müller | Woohyeong Lee | Jae Yeong Song | Eunsu Kang | Jung Min Joo
Source: Chemical Communications (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Nondirected Pd-catalyzed aerobic C–H alkenylation of ruthenocene and ferrocene Pd-catalyzed alkenylations of metallocenes <i>via</i> C-H activation were developed using electronically tunable pyrazolonaphthyridine (PzNPy) ligands. Ferrocene was alkenylated using the most electron-deficient ligand in the series, whereas the less reactive ruthenocene needed balancing of the electrophilicity and stability of catalysts. Various alkenes were installed, allowing fine-tuning of redox potentials. Ruthenocene ; Ferrocene ; Catalysis ; Chemistry ; Electrophile ; Metallocene ; Ligand (biochemistry) ; Redox ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Electrochemistry ; Physical chemistry ; Receptor Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Sulfur-Based Synthesis Techniques
Authors: Dmitry A. Merkushev | O. S. Vodyanova | Felix Y. Telegin | P. V. Melnikov | N. A. Yashtulov | Yuriy S. Marfin
Source: Designs (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

Design of Promising aza-BODIPYs for Bioimaging and Sensing The obtainment of new luminophores for molecular sensorics of biosystems is becoming one of the urgent tasks in the field of chemical synthesis. The solution to each practical problem imposes its own limitations in the design of new structures with practically useful properties. The relationship between the structure and spectral properties is still to be unveiled. Three aza-BODIPY complexes with substituents of different natures were studied using time-resolved and steady-state fluorescence and absorption spectroscopy. The solvatochromic properties of aza-BODIPYs were studied with the use of a combined polyparametric approach and analysis by chemoinformatics methods for the first time. It was found that red shift of aza-BODIPY dyes was due to the increase of their structural lability. Predictive and experimental methods showed that the investigated aza-BODIPYs exhibited a positive solvatochromic effect, in contrast to classic BODIPYs (bearing C in the meso-position of the dipyrromethene core), which represents the negative solvatochromic properties. Spectral maxima in the area of the therapeutic window, low and predictable solvatochromism, and the ability to fine-tune the spectral characteristics make the investigated aza-BODIPYs promising scaffolds for the construction of bioengineering devices. Generalizations on the aza-BODIPYs’ design patterns were made in accordance with further bioimaging applications. Solvatochromism ; BODIPY ; Spectral properties ; Chemistry ; Fluorescence ; Absorption (acoustics) ; Photochemistry ; Rational design ; Aggregation-induced emission ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Molecule ; Computational chemistry ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Molecular Sensors and Ion Detection
Authors: Arnab Dawn | Jinnipha Pajoubpong | Amira Mesmer | Marzieh Mirzamani | Lilin He | Harshita Kumari
Source: Langmuir (article, 2022-01-26)
Field: Materials Science — Biomaterials

Manipulating Assemblies in Metallosupramolecular Gels, Driven by Isomeric Ligands, Metal Coordination, and Adaptive Binary Gelator Systems Metallosupramolecular gel (MSG) is a unique combination of metal-ligand coordination chemistry and supramolecular gel chemistry with extraordinary adaptivity and softness. Such materials find broad uses in industry, pharmaceutical and biomedical sectors, and in technology generation among many others. Pyridyl-appended bis(urea) gelator systems have been extensively studied as potential MSG-forming materials in the presence of various metal ions. The previous molecular engineering approaches depicted competitive intermolecular and intramolecular binding modes involving urea and pyridyl groups and further fine-tuned by the presence of various molecular spacers. In those studies, formation of intermolecular hydrogen bonding among urea moieties to form urea tape was found to be the key factor in one-dimensional assembly and gel formation. In the present study, we show how two isomeric pyridyl-appended bis(urea) ligands can be designed appropriately to essentially eliminate the interference of competitive factors, leaving the intermolecular urea assembly practically unaffected even in the presence of metal ions. We found that one of the two ligands (<b>L2</b>) and the mixed ligand (<b>L1</b> + <b>L2</b>) assemblies formed gel in the presence and absence of various metal ions. A metal ion with a linear coordination geometry significantly strengthened the gels. Moreover, an inherently weak <b>L1</b> + <b>L2</b> assembly appears to be more adaptive in accommodating larger metal ions especially with nonlinear coordination geometry preferences. Small-angle neutron scattering and rheological, spectroscopic, and morphological characterizations, collectively, capture a detailed interplay among ligand assembly, metal-ligand coordination, and adaptivity, driven by the pure versus mixed ligand assemblies. The knowledge gathered from the present study would be highly beneficial in engineering the metallosupramolecular polymeric assemblies toward their functional applications. Supramolecular chemistry ; Intermolecular force ; Ligand (biochemistry) ; Intramolecular force ; Chemistry ; Coordination complex ; Metal ions in aqueous solution ; Metal ; Urea ; Crystal engineering ; Hydrogen bond ; Supramolecular assembly ; Coordination sphere ; Crystallography ; Molecule ; Nanotechnology ; Materials science ; Stereochemistry ; Organic chemistry ; Crystal structure Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions
Authors: Timothy M. Swager | Samuel I. Etkind | Shun Ichii | Nathan A. Romero
Source: Synlett (article, 2022-06-21)
Field: Chemistry — Organic Chemistry

Thiapillar[6]arene: Synthesis, Functionalization, and Properties Abstract The design and synthesis of new macrocycles with well-defined cavities represent a promising avenue for the development of new supramolecular hosts. Moreover, the ability to diversify a macrocycle through chemical manipulations enables the fine-tuning and tailoring of properties. In this report, the synthesis and functionalization of thiapillar[6]arene, a pillar[6]arene analogue in which the bridging methylene groups are replaced by sulfurs, are described. First, we demonstrate the scalable synthesis of the parent thiapillar[6]arene. Next, the diversification of thiapillar[6]arene is demonstrated via functionalization of the phenols and oxidation of the sulfur atoms. The solid-state structures of two thiapillar[6]arene derivatives are reported, and the effect of sulfur oxidation state on the macrocyclic conformation is discussed. All sulfone derivatives described were found to demonstrate high luminescence quantum yields (ΦF = 0.43–0.66) in CH2Cl2 with emission maxima between λ = 404 and 462 nm. Lastly, assessment of the electrochemical properties of the sulfone derivatives by square-wave voltammetry revealed electron-accepting ability owing to the oxidation of the sulfur atoms, with four reduction events observed for the analogues surveyed. Overall, this work implicates thiapillar[6]arene as a modular scaffold amenable for further applications in host–guest chemistry and sensing. Chemistry ; Surface modification ; Sulfone ; Sulfur ; Supramolecular chemistry ; Electrochemistry ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Molecule ; Electrode Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Supramolecular Self-Assembly in Materials