jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Linlin Liu | Tursunay Yibibulla | Yang Yang | Sibt ul Hassan | Lizhen Hou | Daitao Kuang | James L. Mead | Lianwen Deng | Shiliang Wang
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design and Microwave Absorption Characteristics of Porous Lamellar Hard Carbon Materials Lamellar structure ; Microwave ; Materials science ; Absorption (acoustics) ; Porosity ; Carbon fibers ; Porous medium ; Absorption efficiency ; Composite material ; Chemical engineering ; Engineering Electromagnetic wave absorption materials ; Fiber-reinforced polymer composites ; Flame retardant materials and properties
Authors: Fajar Inggit Pambudi | Amarilis Aliefa | Lita Priandani
Source: Inorganic Chemistry Communications (article, 2023-02-14)
Field: Chemistry — Inorganic Chemistry

Molecular insight into the structure of heterometallic metal-organic frameworks MIL-53-M (M = Al and Ga) and their intermolecular interaction with pyridine: A periodic density functional theory Bimetallic strip ; Band gap ; Density functional theory ; Metal-organic framework ; Materials science ; Pyridine ; Ligand (biochemistry) ; Ionic bonding ; Adsorption ; Ion ; Intermolecular force ; Metal ; Chemical physics ; Physical chemistry ; Computational chemistry ; Crystallography ; Chemistry ; Molecule ; Optoelectronics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Boron and Carbon Nanomaterials Research
Authors: Marco Galeotti | Massimo Bietti | Miguel Costas
Source: ChemRxiv (preprint, 2023-10-18)
Field: Chemistry — Inorganic Chemistry

Catalyst and Medium Control over Rebound Pathways in Manganese-Catalyzed Methylenic C-H Bond Oxidation The C(sp3)-H bond oxygenation of a variety of cyclopropane containing hydrocarbons with hydrogen peroxide catalyzed by manganese complexes containing aminopyridine tetradentate ligands were carried out. Oxidations were performed in 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and 2,2,2-trifluoroethanol (TFE) using different manganese catalysts and carboxylic acid co-ligands, where steric and electronic properties were systematically modified. Functionalization selectively occurs at the most activated C-H bonds that are - to cyclopropane, providing access to carboxylate- or 2,2,2-trifluoroethanolate transfer products, with no competition from the generally dominant hydroxylation reaction. The formation of mixtures of unrearranged and rearranged esters (oxidation in HFIP in the presence of a carboxylic acid) and ethers (oxidation in TFE) with full control over diastereoselectivity was observed, confirming the involvement of delocalized cationic intermediates in these transformations. Despite such a complex mechanistic scenario, by fine tuning of catalyst and carboxylic acid sterics and electronics and leveraging on the relative contribution of cationic pathways to the reaction mechanism, control over product chemoselectivity could be systematically achieved. Taken together, the results reported herein provide powerful catalytic tools to rationally manipulate ligand transfer pathways in C-H oxidations of cyclopropane containing hydrocarbons, delivering novel products in good yields and, in some cases, outstanding selectivities, expanding the available toolbox for the development of synthetically useful C-H functionalization procedures. Chemistry ; Cyclopropane ; Steric effects ; Catalysis ; Cationic polymerization ; Ligand (biochemistry) ; Carboxylate ; Chemoselectivity ; Allylic rearrangement ; Carboxylic acid ; Combinatorial chemistry ; Manganese ; Electronic effect ; Organic chemistry ; Ring (chemistry) Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods
Authors: Meysam T. Chorsi | Will Linthicum | Alexandra Pozhidaeva | Caitlyn Mundrane | Vikram Khipple Mulligan | Pouya Tavousi | Vitaliy Gorbatyuk | Olga Vinogradova | Jeffrey C. Hoch | Bryan D. Huey | Thanh D. Nguyen | Kazem Kazerounian | Horea Ilieş
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Biomaterials

Ultra-Confined Controllable Cyclic Peptides as Supramolecularbiomaterials Cyclic peptide ; Chemistry ; Peptide ; Biochemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Chemical Synthesis and Analysis
Authors: Jia Kong | Jinyao Hu | Jia Li | Jiaxing Zhang | Yuhe Shen | Tianli Yue | Xihui Shen | Yuefei Wang | Zhonghong Li | Yinqiang Xia
Source: Analytical Chemistry (article, 2023-05-10)
Field: Materials Science — Biomaterials

Rethreading Design of Ratiometric roGFP2 Mimetic Peptide for Hydrogen Peroxide Sensing Reconstruction of the miniaturized peptide to mimic the tailored functions of protein has been attractive but challenging. Herein, initialized from the crystal structure of redox-sensitive green fluorescent protein-2 (roGFP2), we propose a practical approach to construct the roGFP2 mimetic peptide by rethreading the aromatic residues adjacent to the chromophore fragment. By fine-tuning the residues of peptides, a mini tetrapeptide (Cys-Phe-Phe-His) was designed, which can act as a hydrogen peroxide sensor using its ratiometric fluorescence. The roGFP2 mimetic tetrapeptide is biocompatible and photostable and has competitive fluorescent properties with roGFP2 by the virtue of its assembly induced emissions. We expand the ratiometric tetrapeptide for sensing hydrogen peroxide in acidic chambers. The results provide a promising approach for the artificial design of miniaturized peptides with the desired function. Tetrapeptide ; Chemistry ; Hydrogen peroxide ; Peptide ; Combinatorial chemistry ; Cysteine ; Rational design ; Fluorescence ; Biochemistry ; Nanotechnology ; Enzyme Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis
Authors: Roman Staňo | Jéré J. van Lente | Saskia Lindhoud | Peter Košovan
Source: ChemRxiv (preprint, 2023-06-20)
Field: Chemistry — Physical and Theoretical Chemistry

Sequestration of small ions, weak acids and bases by polyelectrolyte complex studied by simulation and experiment Mixing of oppositely charged polyelectrolytes can result in phase separation into a polymer-poor supernatant and polymer-rich interpolyelectrolyte complex (PEC). We present a new coarse-grained model for the Grand-reaction method, which enables us to determine the composition of the coexisting phases in a broad range of pH and salt concentrations. We validate the model by comparing to recent simulations and experimental studies, as well as our own experiments on poly(acrylic acid) / poly(allylamine hydrochloride) complexes. The simulations using our model predict that monovalent ions partition approximately equally between both phases whereas divalent ones accumulate in the PEC phase. On a semi-quantitative level, these results agree with our own experiments, as well as with other experiments and simulations in the literature. In the sequel, we use the model to study the partitioning of a weak diprotic acid at various pH of the supernatant. Our results show that the ionization of the acid is enhanced in the PEC phase, resulting in its preferential accumulation in this phase, which monotonically increases with the pH. Currently, this effect is still waiting to be confirmed experimentally. We explore how the model parameters (particle size, charge density, permittivity and solvent quality) affect the measured partition coefficients, showing that fine-tuning of these parameters can make the agreement with the experiments almost quantitative. Nevertheless, our results show that charge regulation in multivalent solutes can potentially be exploited in engineering the partitioning of charged molecules in PEC-based systems at various pH values. Polyelectrolyte ; Polymer ; Chemistry ; Ion ; Acrylic acid ; Electrostatics ; Phase (matter) ; Ionization ; Partition (number theory) ; Solvent ; Chemical physics ; Monomer ; Physical chemistry ; Organic chemistry Electrostatics and Colloid Interactions ; Surfactants and Colloidal Systems ; Material Dynamics and Properties
Authors: Haojie Guo | Mariano D. Jiménez‐Sánchez | E. G. Michel | Antonio J. Martínez‐Galera | José M. Gómez‐Rodríguez
Source: The Journal of Physical Chemistry C (article, 2023-08-30)
Field: Materials Science — Materials Chemistry

Aperiodic Modulation of Graphene Driven by Oxygen-Induced Reconstruction of Rh(110) Artificial nanostructuring of graphene has served as a platform to induce variations in its structural and electronic properties, fostering the experimental observation of a wide and fascinating phenomenology. Here, we present an approach to graphene tuning, based on Rh(110) surface reconstruction induced by oxygen atoms intercalation. The resulting nanostructured graphene has been characterized by scanning tunneling microscopy (STM) complemented by low-energy electron microscopy (LEEM), micro low-energy electron diffraction (μ-LEED), micro angle-resolved photoemission spectroscopy (μ-ARPES), and micro X-ray photoelectron spectroscopy (μ-XPS) measurements under ultrahigh vacuum (UHV) conditions at room temperature (RT). It is found that by fine-tuning the O<sub>2</sub> exposure amount, a mixture of missing row surface reconstructions of the metal surface below the graphene layer can be induced. This atomic rearrangement under the graphene layer results in aperiodic patterning of the two-dimensional (2D) material. The electronic structure of the resulting nanostructured graphene is dominated by a linear dispersion of the Dirac quasiparticles, characteristic of its free-standing state but with a <i>p</i>-doping character. The local effects of the underlying missing rows on the interfacial chemistry and on the quasiparticle scattering processes in graphene are studied using atomically resolved STM images. The possibilities offered by this nanostructuring approach, which consists in inducing surface reconstructions under graphene, could provide a novel tuning strategy for this 2D material. Graphene ; Scanning tunneling microscope ; X-ray photoelectron spectroscopy ; Materials science ; Angle-resolved photoemission spectroscopy ; Photoemission spectroscopy ; Low-energy electron microscopy ; Quasiparticle ; Chemical physics ; Photoemission electron microscopy ; Spectroscopy ; Nanotechnology ; Surface reconstruction ; Low-energy electron diffraction ; Electronic structure ; Condensed matter physics ; Electron diffraction ; Diffraction ; Chemistry ; Optics ; Electron microscope ; Physics ; Surface (topology) ; Geometry ; Nuclear magnetic resonance Graphene research and applications ; Quantum and electron transport phenomena ; Surface and Thin Film Phenomena
Authors: Mohammad Usman | Xiuquan Zhou | Christos D. Malliakas | U. Welp | W. K. Kwok | Duck Young Chung | Mercouri G. Kanatzidis
Source: Chemistry of Materials (article, 2023-10-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Probing Phosphorus Solubility and Its Effect on Critical Temperature (<i>T</i><sub>c</sub>) in the Helical Superconducting Magnet RbEuFe<sub>4</sub>As<sub>4–<i>x</i></sub>P<sub><i>x</i></sub> RbEuFe4As4 exhibits a rare combination of high-temperature superconductivity and noncollinear magnetism, originating from the FeAs and Eu layers, respectively. In order to fine-tune its superconducting and magnetic properties, we studied P-doped RbEuFe4As4–xPx. To determine the value of x for which RbEuFe4As4–xPx exists, members of the series have been synthesized in the form of relatively large-sized single crystals by a high-temperature flux growth technique using RbAs flux as well as polycrystalline powder by direct combination reactions between RbFe2As2 and EuFe2As2–xPx. The flux crystal growth reactions indicate that RbEuFe4As4–xPx forms with the values of x ≤ 0.12, which is corroborated by the Rietveld refinement analysis on the products obtained from direct combination reactions. The solubility limit exists primarily due to the preferential site As(2) occupation by P in the RbEuFe4As4 crystal structure. As x increases in RbEuFe4As4–xPx, magnetization measurements reveal that the superconducting critical transition temperature (Tc) decreases, while the magnetic ordering temperature (TN) remains almost unchanged in comparison to undoped RbEuFe4As4. Superconductivity ; Magnetization ; Magnetism ; Materials science ; Solubility ; Condensed matter physics ; Flux method ; Rietveld refinement ; Crystallite ; Flux (metallurgy) ; Crystal structure ; Transition temperature ; Crystallography ; Analytical Chemistry (journal) ; Single crystal ; Chemistry ; Magnetic field ; Physical chemistry ; Physics ; Metallurgy Iron-based superconductors research ; Physics of Superconductivity and Magnetism ; Rare-earth and actinide compounds
Authors: Namita Jaiswal | Nibedita Mahata | Gautam Biswas | Nripen Chanda
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Thiol Responsive 6-Thioguanine Delivery Using Fluorescent Gold Nanoconjugate for Synergistic Oxidative Stress Amplification and Chemotherapy: A Combinatorial Approach in Cancer Management Oxidative stress ; Thiol ; Chemistry ; Fluorescence ; Chemotherapy ; Combinatorial chemistry ; Cancer research ; Pharmacology ; Medicine ; Biochemistry ; Internal medicine Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Anastasiia Sherstiuk | Marc Villabona | Agustı́ Lledós | Jordi Hernando | Rosa Marı́a Sebastián | Evamarie Hey‐Hawkins
Source: ChemRxiv (preprint, 2023-12-15)
Field: Materials Science — Materials Chemistry

Amplified Photomodulation of a Bis(dithienylethene)-Substituted Phosphine Phosphine ligands play a crucial role in homogeneous catalysis, allowing to fine-tune the catalytic activity of various metals by modifying their structure. An ultimate challenge in this field is to reach controlled modulation of catalysis in situ, for which the development of phosphines capable of photoswitching between states with differential electronic properties has been proposed. To magnify this light-induced behavior, in this work we describe a novel phosphine ligand incorporating two dithienylethene photoswitchable moieties tethered to the same phosphorus atom. Double photoisomerization was observed for this ligand, which remains unhindered upon gold(I) complexation. As a result, the preparation of a fully ring-closed phosphine isomer was accomplished, for which amplified variation of phosphorus electron density was verified both experimentally and by computational calculations. Accordingly, the presented molecular design based on multiphotochromic phosphines could open new ways for preparing enhanced photoswitchable catalytic systems. Phosphine ; Catalysis ; Photoisomerization ; Chemistry ; Ligand (biochemistry) ; Homogeneous ; Combinatorial chemistry ; Photochemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Isomerization ; Physics Photochromic and Fluorescence Chemistry ; Advanced biosensing and bioanalysis techniques ; Advanced Photocatalysis Techniques
Authors: Xinle Li | Ziad Alsudairy | Normanda Brown | Ranjan Kumar Behera | Chongqing Yang | Md Hanif Uddin | Allison Saintlima | Loryn Middlebrooks | Junrui Li | Conrad W. Ingram
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Microwave-Assisted Synthesis of Mixed-Linker Covalent Organic Frameworks Enabling Tunable and Ultrahigh Iodine Capture Linker ; Covalent bond ; Microwave ; Iodine ; Nanotechnology ; Materials science ; Metal-organic framework ; Chemistry ; Computer science ; Organic chemistry ; Adsorption ; Telecommunications Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Caching and Content Delivery
Authors: Danni Li | Yeyang Ma | Wencheng Xia | Youqi Tao | Shujun Zhang | Hong Zhang | Dan Li | Bin Dai | Cong Liu
Source: Angewandte Chemie (article, 2023-08-31)
Field: Materials Science — Biomaterials

Creating an Amyloid ‘Kaleidoscope’ Using Short Iodinated Peptides Abstract Amyloid fibrils formed by peptides with different sequences exhibit diversified morphologies, material properties and activities, making them valuable for developing functional bionanomaterials. However, the molecular understanding underlying the structural diversity of peptide fibrillar assembly at atomic level is still lacking. In this study, by using cryogenic electron microscopy, we first revealed the structural basis underlying the highly reversible assembly of 1 GFGGNDNFG 9 (referred to as hnRAC1) peptide fibril. Furthermore, by installing iodine at different sites of hnRAC1, we generated a collection of peptide fibrils with distinct thermostability. By determining the atomic structures of the iodinated fibrils, we discovered that iodination at different sites of the peptide facilitates the formation of diverse halogen bonds and triggers the assembly of entirely different structures of iodinated fibrils. Finally, based on this structural knowledge, we designed an iodinated peptide that assembles into new atomic structures of fibrils, exhibiting superior thermostability, that aligned with our design. Our work provides an in‐depth understanding of the atomic‐level processes underlying the formation of diverse peptide fibril structures, and paves the way for creating an amyloid “kaleidoscope” by employing various modifications and peptide sequences to fine‐tune the atomic structure and properties of fibrillar nanostructures. Peptide ; Fibril ; Thermostability ; Biophysics ; Chemistry ; Amyloid fibril ; Amyloid (mycology) ; Kaleidoscope ; Crystallography ; Nanotechnology ; Materials science ; Biochemistry ; Amyloid β ; Biology ; Enzyme Supramolecular Self-Assembly in Materials ; Crystallography and molecular interactions ; Protein Structure and Dynamics
Authors: Yangjian Cai | Yunfei Shang | Xian Qin | Dayong Jin | Jiajia Zhou
Source: Research Square (preprint, 2023-06-21)
Field: Materials Science — Materials Chemistry

Anisotropic surface quenching of upconversion nanoparticles Abstract Shape anisotropy at the nanoscale has emerged as a potent way to access new properties and functionalities of luminescent materials. While the controlled synthesis and precise characterization of the anisotropy-dependent properties are important challenges in nanoscience, success has recently been achieved in lanthanides doped nanoparticles. In particular, the lanthanides doped upconversion nanoparticles demonstrate an anisotropy-enabled set of unique and fine-tuned optical properties at the single nanoparticle level. However, it is still unclear how their optical properties relate to the behavior of surface ligands, a factor considered as a significant contribution to energy transfer in nanoparticles, thereby determining emission property. Here, we report a method that employs the splitting spectroscopy of single nanoparticles to reveal the surface ligands participated transition process of lanthanides, leading to a previously unknown exploration of quenching selectivity. We design a nanoplate to correlate its splitting transition intensity ratio with quenching selectivity, in which two polarization orthogonal splitting dipoles will interact with surface ligands selectively on the orthogonal facets. We verify this by implementing single dimensional particle growth to finely tune the quenching selectivity in a series of nanoplates and nanorods with controlled anisotropic aspect ratio. These findings offer insights into the way the surface regulates the ionic electron transition and contribute to the development of selective emissions in anisotropic nanoparticles. Photon upconversion ; Quenching (fluorescence) ; Anisotropy ; Materials science ; Surface (topology) ; Nanoparticle ; Condensed matter physics ; Nanotechnology ; Chemical physics ; Optics ; Optoelectronics ; Physics ; Fluorescence ; Geometry ; Doping ; Mathematics Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Nuclear materials and radiation effects
Authors: T. Toliński | Z. Piskuła | W. Nowicki
Source: Journal of Magnetism and Magnetic Materials (article, 2023-09-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Systematic studies of the magnetocaloric properties for the La0.65Ca0.25A0.1MnO3 series (A = alkali metal and alkaline earth metals) Magnetic refrigeration ; Materials science ; Alkali metal ; Alkaline earth metal ; Magnetization ; Manganite ; Isothermal process ; Metal ; Thermodynamics ; Condensed matter physics ; Magnetic field ; Ferromagnetism ; Metallurgy ; Chemistry ; Physics Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Advanced Condensed Matter Physics
Authors: Erik Weiand | Peter H. Koenig | F. Rodríguez-Ropero | Yuri Roiter | Stefano Angioletti‐Uberti | Daniele Dini | James P. Ewen
Source: ChemRxiv (preprint, 2023-12-13)
Field: Chemistry — Organic Chemistry

Boundary lubrication performance of polyelectrolyte-surfactant complexes on biomimetic surfaces Aqueous mixtures of oppositely charged polyelectrolytes and surfactants are useful in many industrial applications, including shampoos and hair conditioners. In this work, we investigate the friction between biomimetic hair surfaces in the presence of adsorbed complexes formed from cationic polyelectrolytes and anionic surfactants in aqueous solution. For this purpose, we apply non-equilibrium molecular dynamics (NEMD) simulations using the coarse-grained MARTINI model. We develop new MARTINI parameters for cationic guar gum (CGG), a functionalized, plant-derived polysaccharide. The surface complexation of CGG and the anionic surfactant sodium dodecyl sulfate (SDS) on virgin and bleached hair is studied using a sequential adsorption approach, whereby CGG is deposited first, followed by SDS. The stability of the adsorbed complexes with respect to compression were then tested using squeeze-out simulations, where some of the water and SDS molecules are removed from the contact. Finally, we carry out sliding NEMD simulations to assess the boundary lubrication performance of the polyelectrolyte-surfactant complex compressed between virgin and chemically damaged biomimetic hair surfaces. We observe synergistic friction behaviour for the CGG-SDS complex, which gives lower shear stress than either pure CGG or SDS. We observe large reductions in the shear stress by the CGG-SDS complex at relatively low normal stress (≤ 20 MPa) compared to water. At higher normal stresses, which are probably beyond those usually experienced during hair manipulation, SDS and water are squeezed out and the shear stress with the complex increases to levels higher than those observed for pure water due to increased interdigitation. Thus, the CGG-SDS complex generally increases the friction coefficient, but decreases the adhesive Derjaguin offset compared to pure water. The outcomes of this work are expected to be beneficial to fine-tune and screen sustainable hair care formulations to provide low friction and therefore a smooth feel and superior entanglement behaviour. Polyelectrolyte ; Pulmonary surfactant ; Aqueous solution ; Adsorption ; Sodium dodecyl sulfate ; Cationic polymerization ; Chemical engineering ; Chemistry ; Materials science ; Polymer chemistry ; Chromatography ; Organic chemistry ; Polymer Surfactants and Colloidal Systems ; Advancements in Transdermal Drug Delivery ; Hydrogels: synthesis, properties, applications