jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hui Song | Hengming Huang | Xianguang Meng | Qi Wang | Huilin Hu | Shengyao Wang | Hongwei Zhang | Wipakorn Jewasuwan | Naoki Fukata | Ningdong Feng | Jinhua Ye
Source: Angewandte Chemie (article, 2022-11-30)
Field: Materials Science — Materials Chemistry

Atomically Dispersed Nickel Anchored on a Nitrogen‐Doped Carbon/TiO<sub>2</sub>Composite for Efficient and Selective Photocatalytic CH<sub>4</sub>Oxidation to Oxygenates Abstract Direct photocatalytic oxidation of methane to liquid oxygenated products is a sustainable strategy for methane valorization at room temperature. However, in this reaction, noble metals are generally needed to function as cocatalysts for obtaining adequate activity and selectivity. Here, we report atomically dispersed nickel anchored on a nitrogen‐doped carbon/TiO 2 composite (Ni−NC/TiO 2 ) as a highly active and selective catalyst for photooxidation of CH 4 to C1 oxygenates with O 2 as the only oxidant. Ni−NC/TiO 2 exhibits a yield of C1 oxygenates of 198 μmol for 4 h with a selectivity of 93 %, exceeding that of most reported high‐performance photocatalysts. Experimental and theoretical investigations suggest that the single‐atom Ni−NC sites not only enhance the transfer of photogenerated electrons from TiO 2 to isolated Ni atoms but also dominantly facilitate the activation of O 2 to form the key intermediate ⋅OOH radicals, which synergistically lead to a substantial enhancement in both activity and selectivity. Oxygenate ; Photocatalysis ; Selectivity ; Catalysis ; Nickel ; Photochemistry ; Carbon fibers ; Chemistry ; Methane ; Radical ; Inorganic chemistry ; Electron transfer ; Nitrogen ; Materials science ; Chemical engineering ; Composite number ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Catalysis and Oxidation Reactions
Authors: Amit Sil | Utsav Ghosh | Suman Dolai | Soumitra Manna | Apurba Maity | Sanjib K. Patra
Source: Materials Advances (article, 2022-01-01)
Field: Chemistry — Spectroscopy

Design and synthesis of a push–pull arylene–vinylene terpyridyl conjugate: multifunctional behaviors exhibited by a single molecule All-round performance: a donor–π–acceptor type push–pull arylene–vinylene conjugated terpyridine showing multifunctional properties of solvatochromism, vapochromism, piezofluorochromism and remarkable fluorescence sensing properties. Arylene ; Conjugate ; Molecule ; Materials science ; Push pull ; Chemistry ; Combinatorial chemistry ; Polymer chemistry ; Engineering ; Organic chemistry ; Electrical engineering ; Aryl ; Mathematics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Tatyana N. Moshkina | Emiliya V. Nosova | Julia V. Permyakova | G. N. Lipunova | Ekaterina F. Zhilina | Grigory А. Кim | Павел А. Слепухин | Valery N. Charushin
Source: Molecules (article, 2022-10-22)
Field: Chemistry — Organic Chemistry

Push-Pull Structures Based on 2-Aryl/thienyl Substituted Quinazolin-4(3H)-ones and 4-Cyanoquinazolines Design and synthesis of 2-(aryl/thiophen-2-yl)quinazolin-4(3<i>H</i>)-ones and 4-cyano-2-arylquinazolines with Et<sub>2</sub>N-, Ph<sub>2</sub>N- or carbazol-9-yl- electron donating fragment are described. The key photophysical properties of these compounds have been studied by UV/Vis absorption and fluorescence spectroscopy in solvents of different polarity (toluene and MeCN). 2-(Aryl/thiophen-2-yl)quinazolin-4(3<i>H</i>)-ones show fluorescence in blue-green region in toluene solution with quantum yields up to 89% in the case of 2-(4'-N,N-diphenylamino[1,1'-biphenyl]-4-yl)-quinazolin-4(3<i>H</i>)-one. Moreover, triphenylamino derivative based on quinazolin-4(3<i>H</i>)-one with <i>para</i>-phenylene linker displays the highest quantum yield of 40% in powder. The fluorescence QY of Et<sub>2</sub>N and Ph<sub>2</sub>N derivatives decrease when going from toluene to MeCN solution, whereas carbazol-9-yl counterparts demonstrate strengthening of intensity that emphasizes the strong influence of donor fragment nature on photophysical properties. 4-Cyanoquinazolines are less emissive in both solvents, as well as, in solid state. The introduction of cyano group into position 4 leads to orange/red colored powder and dual emission bands. Some molecules demonstrate the increase in emission intensity upon addition of water to MeCN solution. According to frontier molecular orbitals (HOMO, LUMO) calculations, the energy gap of 4-cyanoquinazoline decreases by more than 1 eV compared to quinazolin-4-one, that is consistent with experimental data. Chemistry ; Toluene ; Aryl ; Quantum yield ; Fluorescence ; Molecule ; Photochemistry ; HOMO/LUMO ; Organic chemistry Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Samuel Varner | Zhen‐Gang Wang
Source: Physical Chemistry Chemical Physics (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effects of dilution in ionic liquid supercapacitors Room-temperature ionic liquids (RTILs) are synthetic electrolytes that have a large electrochemical stability window, making them attractive candidates for electric double-layer capacitor (EDLC) applications. Due to their high viscosities and low ionic conductivities, RTILs are often diluted with organic solvent for practical use. We study the effects of dilution on the performance of RTIL EDLCs using a simple mean-field model. We find that dilution diminishes the unfavorable hysteresis that results from a spontaneous surface charge separation (SSCS). As a result, the RTIL concentration can be used to modulate the proximity to the SSCS transition, and maximize capacitance. The interplay between the concentration and the correlation strength gives rise to complex zero-potential phase behavior, including a tricritical point and a <i>λ</i>-line, very similar to the Blume-Capel dilute Ising model. Additionally, electrodes that are solvophilic aid in the prevention of SSCS by drawing solvent molecules to the electrode and displacing ions. Solvophilic electrodes give rise to a phase transition at finite potential where the surface charge rapidly increases with a small increase in potential, leading to a substantial increase in capacitance and energy storage. Ionic liquid ; Supercapacitor ; Capacitance ; Electrolyte ; Dilution ; Materials science ; Solvent ; Chemical physics ; Ion ; Hysteresis ; Electrochemistry ; Electrode ; Phase (matter) ; Analytical Chemistry (journal) ; Chemical engineering ; Chemistry ; Thermodynamics ; Chromatography ; Physical chemistry ; Organic chemistry ; Condensed matter physics Supercapacitor Materials and Fabrication ; Ionic liquids properties and applications ; Advanced Battery Materials and Technologies
Authors: Dimitriοs Selianitis | Aleksander Foryś | Barbara Trzebicka | Adam Alemayehu | Václav Tyrpekl | Stergios Pispas
Source: Nanomanufacturing (article, 2022-03-01)
Field: Materials Science — Biomaterials

Amphiphilic P(OEGMA-co-DIPAEMA) Hyperbranched Copolymer/Magnetic Nanoparticle Hybrid Nanostructures by Co-Assembly This work presents the utilization of amphiphilic poly(oligo(ethylene glycol) methyl methacrylate)-co-poly(2-(diisopropylamino)ethyl methacrylate), P(OEGMA-co-DIPAEMA), hyperbranched (HB) copolymers, forming polymeric aggregates in aqueous media, as building nanocomponents and nanocarriers for the entrapment of magnetic cobalt ferrite nanoparticles (CoFe2O4, MNPs), and the hydrophobic drug curcumin (CUR) in their hydrophobic domains. Dynamic light scattering (DLS) and cryogenic transmission electron microscopy (cryo-TEM) techniques were used to evaluate the multifunctional hybrid nanostructures formed in aqueous media by co-assembly of the components and their solution properties. Magnetic nanoparticles (MNPs) or MNPs/CUR were co-assembled effectively with pre-existing polymer aggregates, leading to well-defined hybrid nanostructures. Magnetophoresis experiments revealed that the hybrid nanostructures retain the magnetic properties of MNPs after their co-assembly with the hyperbranched copolymers. The hybrid nanostructures demonstrate a significant colloidal stability under physiological conditions. Furthermore, MNPs/CUR-loaded aggregates displayed considerable fluorescence as demonstrated by fluorescence spectroscopy. These hybrid nanostructures could be promising candidates for drug delivery and bio-imaging applications. Dynamic light scattering ; Copolymer ; Nanocarriers ; Nanoparticle ; Ethylene glycol ; Magnetic nanoparticles ; Materials science ; Methacrylate ; Amphiphile ; Chemical engineering ; Polymer ; Drug delivery ; Nanotechnology ; Self-assembly ; Nanostructure ; Polymer chemistry Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery
Authors: Tobias Eckert | Matthias Schmidt | Daniel de las Heras
Source: Physical Review Research (article, 2022-03-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sedimentation of colloidal plate-sphere mixtures and inference of particle characteristics from stacking sequences We investigate theoretically the effect of gravity on a plate-sphere colloidal mixture by means of an Onsager-like density functional to describe the bulk, and sedimentation path theory to incorporate gravity. We calculate the stacking diagram of the mixture for two sets of buoyant masses and different values of the sample height. Several stacking sequences appear due to the intricate interplay between gravity, the sample height, and bulk phase separation. These include the experimentally observed floating nematic sequence, which consists of a nematic layer sandwiched between two isotropic layers. The values of the thicknesses of the layers in a complex stacking sequence can be used to obtain microscopic information of the mixture. Using the thicknesses of the layers in the floating nematic sequence we are able to infer the values of the buoyant masses from the colloidal concentrations and vice versa. We also predict new phenomena that can be experimentally tested, such as a nontrivial evolution of the stacking sequence by increasing the sample height in which new layers appear either at the top or at the bottom of the sample. Stacking ; Colloid ; Isotropy ; Sedimentation ; Liquid crystal ; Sequence (biology) ; Materials science ; Phase (matter) ; Phase diagram ; Condensed matter physics ; Molecular physics ; Physics ; Optics ; Geology ; Chemistry ; Sediment Liquid Crystal Research Advancements ; Material Dynamics and Properties ; Surfactants and Colloidal Systems
Authors: Shivani Semwal | Cassandra Clowe-Coish | Ivan Saika‐Voivod | Anand Yethiraj
Source: Physical Review X (article, 2022-11-23)
Field: Materials Science — Materials Chemistry

Tunable Colloids with Dipolar and Depletion Interactions: Toward Field-Switchable Crystals and Gels The introduction of two interactions---one induced by polymers, the other by an electric field---to a colloidal system provides fine control over its phase transitions and tunable control over transformation kinetics. Colloid ; Electric field ; Chemical physics ; Materials science ; Dipole ; Polymer ; Field (mathematics) ; Phase (matter) ; Kinetics ; Phase transition ; Transformation (genetics) ; Condensed matter physics ; Nanotechnology ; Physics ; Chemistry ; Classical mechanics ; Physical chemistry ; Quantum mechanics Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Surfactants and Colloidal Systems
Authors: Annan Xia | Lei He | Shihang Qie | Jingchen Zhang | Hanlong Li | Ning He | Xiuqing Hao
Source: Applied Sciences (article, 2022-02-17)
Field: Materials Science — Surfaces, Coatings and Films

Fabrication of an Anti-Icing Aluminum Alloy Surface by Combining Wet Etching and Laser Machining The phenomenon of icing on the surface of the fuselage while aircraft pass through clouds has an impact on flight safety. This aircraft icing may adversely affect metrological conditions and cause aerodynamic mechanical effects, resulting in a threat to flight safety. This research aims to fabricate an anti-icing surface on a 2524 aluminum alloy material by combining laser machining and wet etching. The microstructure surfaces were obtained by laser, the nanostructured surfaces were obtained by wet etching, and the hierarchical structures were prepared through a combination of these two processes. The contact angle, icing delay performance, icing adhesion, and dynamic water repellency of three kinds of textured surfaces and smooth surface were tested and compared comprehensively through experiments. The experimental findings have shown that the hierarchical surface has the best superhydrophobic properties, and the freezing time of droplets on the hierarchical surface can be extended 10 times. In addition, the ice adhesion on the surface of the hierarchical structure decreased by approximately 75% compared to the untreated samples. The surface of the hierarchical structure showed the best dynamic water repellency. The proposed hybrid laser machining–wet etching fabricating method has the potential to avoid aircraft icing. Icing ; Materials science ; Machining ; Composite material ; Etching (microfabrication) ; Aluminium ; Laser ; Alloy ; Metallurgy ; Optics ; Meteorology Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Fluid Dynamics and Heat Transfer
Authors: Kevin Knoll | Dominik Herold | Max Hirschmann | Christina M. Thiele
Source: Magnetic Resonance in Chemistry (article, 2022-03-10)
Field: Chemistry — Spectroscopy

A supramolecular and liquid crystalline water‐based alignment medium based on azobenzene‐substituted 1,3,5‐benzenetricarboxamides A supramolecular, lyotropic liquid crystalline alignment medium based on an azobenzene-containing 1,3,5-benzenetricarboxamide (BTA) building block is described and investigated. As we demonstrate, this water-based system is suitable for the investigation of various water-soluble analytes and allows for a scaling of alignment strength through variation of temperature. Additionally, alignment is shown to reversibly collapse above a certain temperature, yielding an isotropic solution. This collapse allows for isotropic reference measurements, which are typically needed in addition to those in an anisotropic environment, to be performed using the same sample just by varying the temperature. The medium described thus provides easy access to anisotropic NMR observables and simplifies structure elucidation techniques based thereon. Azobenzene ; Isotropy ; Chemistry ; Supramolecular chemistry ; Lyotropic ; Anisotropy ; Scaling ; Liquid crystal ; Lyotropic liquid crystal ; Chemical physics ; Liquid crystalline ; Optics ; Crystallography ; Molecule ; Organic chemistry ; Polymer ; Crystal structure ; Physics Molecular spectroscopy and chirality ; Protein Structure and Dynamics ; Advanced NMR Techniques and Applications
Authors: Zoltán‐István Szabó | Ágnes Bartalis-Fábián | Gergő Tóth
Source: Molecules (article, 2022-12-17)
Field: Chemistry — Spectroscopy

Simultaneous Determination of Escitalopram Impurities including the R-enantiomer on a Cellulose tris(3,5-Dimethylphenylcarbamate)-Based Chiral Column in Reversed-Phase Mode A high-performance liquid chromatographic method was developed for the simultaneous determination of the related substances-three potential synthesis-related chemical impurities and the distomer-of escitalopram. The separation capacity of seven different polysaccharide-type chiral columns, including three amylose-based (Lux Amylose-1, Lux i-Amylose-1, Lux Amylose-2) and four cellulose-based columns (Lux Cellulose-1, Lux Cellulose-2, Lux Cellulose-3, and Lux Cellulose-4) were screened in the polar organic and reversed-phase modes. Lux Cellulose-1, based on cellulose tris(3,5-dimethylphenylcarbamate) as the chiral selector with an acetonitrile-water mixture containing 0.1% diethylamine was identified as the most promising separation system. Using the "one factor at a time" optimization approach, the effect of column temperature, flow rate, and mobile phase constituents on separation performance was evaluated, and the critical resolution values were determined. A U-shaped retention pattern was obtained when plotting the retention factors of the citalopram enantiomers versus the water content of the binary mobile phases on the Lux Cellulose-1 column. A thermodynamic analysis revealed enthalpy-driven enantioseparation in both the polar organic and reversed-phase modes. For further method optimizations, an L9 orthogonal array table was employed. Using the optimized parameters (Lux Cellulose-1 column with 0.1% (<i>v</i>/<i>v</i>) diethylamine in water/acetonitrile 55/45 (<i>v</i>/<i>v</i>); 0.8 mL/min flow rate at 25 °C), baseline separations were achieved between all compounds. Our newly developed HPLC method was validated according to the ICH guidelines and its application was tested with a commercially available pharmaceutical formulation. The method proved to be suitable for routine quality control of related substances and the enantiomeric purity of escitalopram. Cellulose ; Diethylamine ; Chromatography ; Chemistry ; Enantiomer ; Acetonitrile ; High-performance liquid chromatography ; Amylose ; Analytical Chemistry (journal) ; Organic chemistry Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Microfluidic and Capillary Electrophoresis Applications
Authors: Hugo Voisin | Adèle Vasse | Estelle Bonnin | Isabelle Capron
Source: Biomacromolecules (article, 2022-12-16)
Field: Materials Science — Biomaterials

Influence of Low-Molar-Mass Xyloglucans on the Rheological Behavior of Concentrated Cellulose Nanocrystal Suspensions Hydrogels were prepared at high solid contents (70-100 g/L) with cellulose nanocrystals (CNC) and very short xyloglucans (XGs). At 70 g/L, CNCs form cholesteric liquid crystals regularly spaced by a distance of 30 nm. This structure was preserved after adsorption of XG with a molar mass (<i>M</i><sub>w</sub>) of 20,000 g/mol (XG20) but was lost at 40,000 g/mol (XG40). Rheological measurements discriminated domains where an increasing <i>M</i><sub>w</sub> from XG20 to XG40 gave rise to drastic changes in storage moduli (on 3 orders of magnitude). At 40,000 g/mol, transient systems were obtained and a re-entrant glass-gel-glass transition was observed with increasing XG concentrations. This was interpreted in terms of the length and stiffness of the chain in relation to the inter-CNC distance. Liquid-to-glass-to-gel transitions were attributed to an XG adsorption type according to train or trail conformations or interconnected structures. Such tunable properties may further have implications on the in vivo role of XG during cell wall extension. Molar mass ; Rheology ; Nanocrystal ; Cellulose ; Chemical engineering ; Chemistry ; Colloid ; Materials science ; Polymer chemistry ; Polymer science ; Nanotechnology ; Polymer ; Composite material ; Organic chemistry Advanced Cellulose Research Studies ; Polysaccharides Composition and Applications ; Polysaccharides and Plant Cell Walls
Authors: Sumit Ranjan Maity | Monica Ceretti | Ruben de Barros | L. Keller | J. Schéfer | Antonio Cervellino | J. A. Rodríguez Velamazán | Werner Paulus
Source: Materials Advances (article, 2022-12-13)
Field: Materials Science — Materials Chemistry

Large-scale oxygen order phase transitions and fast ordering kinetics at moderate temperatures in Nd<sub>2</sub>NiO<sub>4+<i>δ</i></sub> electrodes Non-stoichiometric 214-nickelates with Ruddlesden-Popper (RP) type frameworks emerged as potential candidates for mixed electronic/ionic conductors in the intermediate temperature range. In this work we investigated structural aspects of the oxygen ion mobility diffusion mechanisms in non-stoichiometric Nd<sub>2</sub>NiO<sub>4+<i>δ</i></sub> nickelates by X-ray (laboratory and synchrotron) as well by neutron diffraction. Temperature dependent synchrotron powder diffraction revealed a phase diagram of unprecedented complexity, involving a series of highly organized, 3D modulated phases related to oxygen ordering below 800 K. All phase transitionsimply translational periodicities exceeding 100 Å, and are found to be of 1<sup>st</sup> order, together with fast ordering kinetics. These surprising structural correlations, induced by the presence of interstitial oxygen atoms, suggest a collective phason-like oxygen diffusion mechanism together with dynamical contributions from the aperiodical lattice creating shallow diffusion pathways down to room temperature. Non-blocking I/O ; Kinetics ; Materials science ; Electrode ; Oxygen ; Scale (ratio) ; Order (exchange) ; Phase (matter) ; Phase transition ; Thermodynamics ; Condensed matter physics ; Analytical Chemistry (journal) ; Physical chemistry ; Chemistry ; Physics Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Giulio Goti | Cinzia Colombo | Silvia Achilli | Corinne Vivès | Michel Thépaut | Joanna Luczkowiak | Nuria Labiod | Rafaël Delgado | Franck Fieschi | Anna Bernardi
Source: European Journal of Organic Chemistry (article, 2022-04-29)
Field: Chemistry — Organic Chemistry

Precision Glycodendrimers for DC‐SIGN Targeting** Abstract Multivalent ligands of the C‐type lectin receptor DC‐SIGN have emerged as effective antiadhesive agents against various pathogens. Some years ago, we described a hexavalent DC‐SIGN ligand, Polyman‐26, designed to bridge two of the four binding sites displayed by the receptor. In this work, we present our efforts to accomplish simultaneous coordination of all four carbohydrate binding sites of DC‐SIGN through the synthesis of cross‐shaped glycodendrimers. The tailored rigid scaffold allowed multivalent presentation of glycomimetics in a spatially defined fashion, while providing good water solubility to the constructs. Evaluation of the biological activity by SPR assays revealed strong binding avidity towards DC‐SIGN and increased selectivity over langerin. Inhibition of DC‐SIGN binding to SARS‐CoV‐2 spike protein and of DC‐SIGN mediated Ebola virus trans ‐infection testifies for the glycodendrimers potential application in infection diseases. The tetravalent platform described here is easily accessible and can be used in modular fashion with different ligands, thus lending itself to multiple applications. DC-SIGN ; Avidity ; Chemistry ; Sign (mathematics) ; Biophysics ; Disulfide bond ; Ligand (biochemistry) ; Combinatorial chemistry ; Receptor ; Biochemistry ; Biology ; Dendritic cell ; Antibody ; Immunology ; Antigen Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Click Chemistry and Applications