jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sébastien Berruée | Jean‐Michel Guigner | Thomas Bizien | Laurent Bouteiller | Lydia Sosa‐Vargas | Jutta Rieger
Source: Angewandte Chemie (article, 2024-10-08)
Field: Materials Science — Biomaterials

Spontaneous Formation of Polymeric Nanoribbons in Water Driven by π–π Interactions Abstract A simple method was developed to produce polymeric nanoribbons and other nanostructures in water. This approach incorporates a perylene diimide (PDI) functionalized by triethylene glycol (TEG) as a hydrophobic supramolecular structure directing unit (SSDU) into the core of hydrophilic poly( N,N ‐dimethylacrylamide) (PDMAc) chains using RAFT polymerization. All PDI‐functional polymers dissolved spontaneously in water, forming different nanostructures depending on the degree of polymerization ( DP n ): nanoribbons and nanocylinders for DP n =14 and 22, and spheres for DP n &gt;50 as determined by cryo‐TEM and SAXS analyses. UV/Vis absorption spectroscopy was used to monitor the evolution of the PDI absorption signal upon dissolution. In solid form, all polymers show a H‐aggregate absorption signature, but upon dissolution in water, the shortest DP n forming nanoribbons evolved to show HJ‐aggregate absorption signals. Over time, the J‐aggregate band increased in intensity, while cryo‐TEM monitoring evidenced an increase in the nanoribbon's width. Heating the nanoribbons above 60 °C, triggered a morphological transition from nanoribbons to nanocylinders, due to the disappearance of J‐aggregates, while H‐aggregates were maintained. The study shows that the TEG‐PDI is a powerful SSDU to promote 2D or 1D self‐assembly of polymers depending on DP n through simple dissolution in water. Perylene ; Triethylene glycol ; Polymerization ; Polymer ; Chemical engineering ; Dissolution ; Materials science ; Absorption (acoustics) ; J-aggregate ; Nanostructure ; Degree of polymerization ; Self-assembly ; Polymer chemistry ; Chemistry ; Nanotechnology ; Molecule ; Organic chemistry Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Covalent Organic Framework Applications
Authors: Zhen Qi | Wanlei Li | Jun Cheng | Zhongxin Guo | Chenglong Li | Shang Wang | Zuoquan Tan | Zhiting Gao | Yongchao Wang | Zichen Lian | Shanshan Chen | Yonglin He | Zhiyong Wang | Yapei Wang | Jinsong Zhang | Yayu Wang | Peng Cai
Source: arXiv (Cornell University) (preprint, 2024-05-09)
Field: Materials Science — Materials Chemistry

Gate Tunable Asymmetric Ozone Adsorption on Graphene Molecular adsorption is pivotal in device fabrication and material synthesis for quantum technology. However, elucidating the behavior of physisorption poses technical challenges. Here graphene with ultrahigh sensitivity was utilized to detect ozone adsorption at cryogenic temperatures. Significant hole doping observed in graphene indicates a strong interaction between ozone and graphene. Interestingly, the adsorption exhibits asymmetry with positive and negative gate voltages. The strong affinity of ozone provides a tool to modulate materials and devices, while the gate tunability of adsorption offers new insights into construction and manipulation of oxide quantum materials. Graphene ; Ozone ; Adsorption ; Materials science ; Optoelectronics ; Nanotechnology ; Chemical physics ; Chemistry ; Physical chemistry ; Organic chemistry Graphene research and applications ; Molecular Junctions and Nanostructures
Authors: Florian Johst | Jannik Rebmann | Hans Werners | Lars Klemeyer | Jagadesh Kopula Kesavan | Dorota Koziej | Christian Strelow | Gabriel Bester | Alf Mews | Tobias Kipp
Source: arXiv (Cornell University) (preprint, 2024-04-17)
Field: Materials Science — Materials Chemistry

Exciton-Phonon Coupling in Single Band-Gap Engineered ZnCdSe-Dot/CdS-Rod Nanocrystals Exciton-phonon coupling limits the homogeneous emission linewidth of nanocrystals. Hence, a full understanding of it is crucial. In this work, we statistically investigate exciton-phonon coupling by performing single-particle spectroscopy on Zn$_{1-x}$Cd$_{x}$Se/CdS dot-in-rod nanocrystals at cryogenic temperatures ($T\approx 10~\rm{K}$). In situ cation exchange enables us to analyze different band alignments and thereby different charge-carrier distributions. We find that the relative intensities of the longitudinal optical S- and Se-type phonon replicas correlate with the charge-carrier distribution. Our experimental findings are complemented with quantum mechanical calculations within the effective mass approximation that hint at the relevance of surface charges. Nanocrystal ; Exciton ; Quantum dot ; Coupling (piping) ; Materials science ; Phonon ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Physics ; Composite material Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Advanced Semiconductor Detectors and Materials
Authors: Kirubanandan Shanmugam
Source: Scientific and Social Research (article, 2024-06-11)
Field: Materials Science — Biomaterials

Application of Spray Coating in the Fabrication of Free Standing Nanocellulose Films and Barrier Coating on the Paper Substrates Spray coating is a novel concept for fabricating free-standing film and producing barrier coating on paper substrates. The spraying gives comparable efficacy with vacuum filtration in terms of operation time, film quality, and process intensification approach. The smooth films created by spraying nanocellulose onto the polished impermeable surface could serve as a platform for a variety of sustainable functional devices. Finally, the application of spray-coating barriers and nanocellulose films on paper substrates is the focus of the spray-coating concept designed to create smooth nanocellulose films. One of the most important factors that affect the performance of different cellulose-based functional materials is the smoothness of nanocellulose film coated with sprays in the production of flexible and printed electronics. The uses of nanocellulose film as a high-performance barrier material and the possible replacement of synthetic plastic packaging are expanded by spray coatings. The process of creating a nanocellulose film using spray coating takes less than a minute. Compared to vacuum filtering, this method offers excellent speed potential for nanocellulose films. The wet layer of spray coating takes more than 24 hours to dry in a controlled laboratory environment, using air drying. Future research projects will improve the drying process of wet films. The film spray process serves as a proof of concept, and the quality of the film produced by this method contrasts with vacuum filtration. Studying spray coating wet film drying outside the scope of this research is not part of the scope of this study, and additional research is needed in this area. The shiny film that is created by spraying nanocellulose on the impermeable polished surface can serve as a platform for various sustainable functional devices. Nanocellulose ; Coating ; Fabrication ; Materials science ; Nanotechnology ; Composite material ; Chemical engineering ; Cellulose ; Engineering Advanced Cellulose Research Studies ; Material Properties and Processing ; Lignin and Wood Chemistry
Authors: H. T. M. Nghiem | Lam Pham | Linh T. T. Nguyen | Hung Dang
Source: Communications in Physics (article, 2024-06-11)
Field: Materials Science — Materials Chemistry

Hybridization of an s-wave impurity with graphene lattice Hybridization function is a quantity characterizing electron hoppings between an impurity and a host material in which the impurity resides, a full understandinging of it is crucial for studying correlation effects in various impurity problems. This work studies the hybridization function for the Anderson impurity model describing a single-orbital impurity on a honeycomb lattice simulating graphene and presents a calculation approach to obtain this function at low energy. Within this approach, the general form of the hybridization function in graphene is presented and analytical expressions of low-energy hybridization spectrum are obtained. The results quantitatively match numerical solutions for different impurity positions on the lattice. The effect of the low-energy hybridization spectrum and the capability to predict the correlated effects of the impurity problem are discussed thoroughly, suggesting that different types of pseudogap Kondo effect may occur at different impurity positions. Impurity ; Anderson impurity model ; Graphene ; Lattice (music) ; Condensed matter physics ; Magnetic impurity ; Pseudogap ; Physics ; Materials science ; Doping ; Quantum mechanics Graphene research and applications ; Quantum and electron transport phenomena ; Semiconductor materials and devices
Authors: Sourav Biswas | Yamato Shingyouchi | Maho Kamiyama | Milan Kumar Jena | Masaki Ogami | Tokuhisa Kawawaki | Biswarup Pathak | Yuichi Negishi
Source: ChemRxiv (preprint, 2024-12-30)
Field: Materials Science — Materials Chemistry

Deciphering Electrocatalytic Activity in Cu Nanoclusters: Interplay between Structural Confinement and Ligands Environment Ligand-protected copper nanoclusters (Cu NCs) with atomic precision have emerged rapidly due to their fascinating structural architectures and versatile catalytic properties, making them ideal for investigating structure–activity relationships. Despite their potential, challenges such as stability issues and limited structural diversity have restricted deeper exploration. In this study, three distinct Cu NCs were synthesized using a one-pot reduction strategy by carefully modifying reaction conditions. Intriguingly, the same p-toluenethiol ligand produced two different geometries, while varying ligand with m-aminobenzethiol—yielded clusters with similar geometric architectures. These NCs were evaluated for electrocatalytic CO2 reduction, uncovering diverse catalytic activities and product selectivity. Experimental and theoretical analyses revealed that the interplay between the core structure confinement and surface ligand environment governs their catalytic behavior. Specifically, the Cu11 NC with p-toluenethiol ligand exhibited selectivity toward HCOOH production (FEHCOOH~45% at -1.2 V vs. RHE), whereas substituting p-toluenethiol with m-aminobenzethiol shifted the selectivity to the competitive side reaction (FEH2~82% at -1.2 V vs. RHE). Conversely, altering the geometry of Cu18 NC while retaining the p-toluenethiol ligand decreased such selectivity (FEHCOOH~35% at -1.2 V vs. RHE). These findings highlight the tunability of Cu NCs for tailored catalytic applications through precise control of their structure and surface chemistry. Nanoclusters ; Nanotechnology ; Chemistry ; Materials science Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Machine Learning in Materials Science
Authors: Lidia Licu | Andreea Matei | Ștefania Caramarin | Florentina-Gabriela Ioniță | Dumitru Valentin Drăguț | Alexandru Okos | Dan-Năstase Ciobota
Source: Inorganics (article, 2024-11-22)
Field: Materials Science — Materials Chemistry

Exploring the Potential of Robocasting for High-Density Electrolytes in Solid Oxide Fuel Cells This study investigates the application of robocasting technology for fabricating high-density yttria-stabilized zirconia (8YSZ) electrolytes used in solid oxide fuel cells (SOFCs). The primary goal is to overcome the limitations of traditional manufacturing techniques, such as low density and poor microstructural control. Using a combination of hydrothermal synthesis, rheological testing, and robocasting, we achieved dense 8YSZ structures (over 95% density) with minimal porosity. The fabricated electrolytes underwent sintering and debinding processes, with thermal treatment profiles optimized for structural integrity. A microstructural analysis through SEM and XRD confirmed the formation of stable crystalline phase. This research opens new avenues for the use of additive manufacturing in electrochemical applications, particularly for producing complex ceramic components with superior characteristics. Materials science ; Porosity ; Sintering ; Cubic zirconia ; Electrolyte ; Ceramic ; Yttria-stabilized zirconia ; Oxide ; Nanotechnology ; Chemical engineering ; Composite material ; Metallurgy ; Electrode Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Emma J. Jordan | Ethan Calder | Holly V. Adcock | Louise Male | Martin Nieger | J. Chris Slootweg | Andrew R. Jupp
Source: ChemRxiv (preprint, 2024-02-23)
Field: Chemistry — Organic Chemistry

Azophosphines: Synthesis, Structure and Coordination Chemistry The conceptual replacement of nitrogen with phosphorus in common organic functional groups unlocks new properties and reactivity. The phosphorus-containing analogues of triazenes are underexplored but offer great potential as flexible and small bite-angle ligands. This manuscript explores the synthesis and characterisation of a family of air-stable azophosphine-borane complexes, and their subsequent deprotection to the free azophosphines. These compounds are structurally characterised, both experimentally and computationally, and highlight the availability of the phosphorus lone pair for coordination. This is confirmed by demonstrating that neutral azophosphines can act as ligands in Ru complexes, and can coordinate as monodentate or bidentate ligands in a controlled manner, in contrast to their nitrogen analogues. Coordination complex ; Chemistry ; Organic chemistry Organophosphorus compounds synthesis ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Synthetic Organic Chemistry Methods
Authors: Sugai, Cody Lee Akihiro
Source: ScholarSpace (University of Hawaii at Manoa) (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Development and Analysis of Mechanochemically Treated Magnesium Diboride Based Materials for Hydrogen Storage Ph.D. Hydrogen storage ; Magnesium ; Mechanochemistry ; Hydrogen ; Magnesium hydride Hydrogen Storage and Materials ; Metallurgical and Alloy Processes ; Layered Double Hydroxides Synthesis and Applications
Authors: G. Lu | Shih-Ting Chiu | Jérôme Long | Po‐Heng Lin
Source: Crystal Growth & Design (article, 2024-10-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-Tuning of Magnetic Anisotropy in Tetranuclear M<sub>2</sub>Dy<sub>2</sub> Complexes with Zig-Zag Topology: The Impact of 3d Metal Selection This study presents the design, synthesis, and magnetic characterization of two novel heterometallic tetranuclear complexes, [M2Dy2(Hheb)2(heb)4]·4MeOH (H2heb = (E)-N′-(1-(2-hydroxyphenyl)ethylidene)benzohydrazide; M = Ni (1), Cu(2)). These complexes exhibit a rare zig-zag core topology induced by the rigid Hheb/heb2– ligands. A subtle interplay between the incorporated 3d metal ions (Ni2+ and Cu2+) and the magnetic properties is evidenced. Notably, the choice of the 3d metal plays a crucial role in modulating the Dy3+ ion’s coordination environment and axiality, as supported by theoretical calculations. While both complexes exhibit rapid Quantum Tunneling of Magnetization (QTM), complex 1 (Ni2+) demonstrates markedly enhanced slow relaxation dynamics compared to complex 2. This difference is attributed to the stronger axiality indirectly induced by Ni2+ in complex 1, whereas the Cu2+-induced distortions and ferromagnetic interactions in complex 2 negatively affect the slow relaxation behavior. Topology (electrical circuits) ; Ferromagnetism ; Relaxation (psychology) ; Crystallography ; Metal ; Ion ; Metal ions in aqueous solution ; Chemistry ; Magnetic anisotropy ; Magnetization ; Materials science ; Condensed matter physics ; Chemical physics ; Magnetic field ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Mario R. Rapp | René Weiß | Anna‐Sophie Wollny | Dirk M. Guldi | Holger F. Bettinger
Source: Advanced Functional Materials (article, 2024-03-07)
Field: Materials Science — Materials Chemistry

Tuning Interactions to Control Molecular Down Conversion in [2.2]Paracyclophane Bridged Oligo‐Tetracenes Abstract In tetracene, the energies of the lowest singlet excited state and twice that of the lowest triplet excited state are similar, allowing both down‐conversion (i.e., singlet fission, SF) and up‐conversion (i.e., triplet‐triplet annihilation up‐conversion, TTA‐UC) processes. Through‐space and through‐bond contributions to the inter‐tetracene coupling in purposefully designed oligomers play a crucial role in determining which of the two processes dominates. In this work, the focus is exclusively on SF in newly synthesized oligo‐tetracenes linked by conjugated [2.2]paracyclophane (PCP) building blocks. By choosing different PCP substitution patterns and by varying the degree of substitution the inter‐tetracene couplings are addressed. An independent variable is connecting the tetracences to the PCP at different positions to alter the through‐bond and through‐space coupling of the resulting oligo‐tetracenes. The novel oligo‐tetracenes are investigated by means of steady‐state and time‐resolved absorption and fluorescence spectroscopies with respect to the initial events of SF, that is, the transformation of a singlet excited state into a correlated triplet pair state. Briefly, through‐space couplings are profoundly weaker than through‐bond couplings that enable the correlated triplet pair state formation. If interactions are through‐space, correlated triplet pair state formation is turned off, while it is turned on if through‐bond interactions are operative. Materials science ; Nanotechnology ; Crystallography ; Chemical physics ; Physics Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Synthesis and Properties of Aromatic Compounds
Authors: Raj K. Sah | Michael J. Zdilla | Eric Borguet | John P. Perdew
Source: arXiv (Cornell University) (preprint, 2024-04-22)
Field: Materials Science — Ceramics and Composites

Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO$_2$, NiO$_2$, and KCoO$_2$ Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as Jahn-Teller distortion) using hybrid functionals is challenging for the large supercells needed for defect study. The proposed r$^2$SCAN+rVV10+U+$\mathrm{U_d}$ method, which is computationally much cheaper and faster than hybrid functionals, can successfully describe defects in materials with the proper choice of U (for the d orbitals of the host atom) and $\mathrm{U_d}$ (for those of the defect atom), as shown here for small polaron defects in layered transition-metal oxides. For a range of U and $\mathrm{U_d}$ around literature values (from solid-state reaction energies) for a given transition-metal ion and its oxidation state, we find that this approach predicts localized polaronic states in band gaps, as hybrid functionals do. The layered materials birnessite ($\mathrm{K_nMnO_2}, n=0.03 $) and $\mathrm{K_nNiO_2},n=0.03$, with one K atom intercalated between layers in a supercell, are found to have one localized occupied $\mathrm{e_g}$ polaronic state on the transition metal ion reduced by the insertion of the K atom, when the geometry is calculated as above using published U values. The expected Jahn-Teller distortion is not observed when U=$\mathrm{U_d}$=0. Layered cobalt oxide with additional potassium ions intercalated ($\mathrm{K_nCoO_2},n=1.03$) is different, due to a dramatic difference in electronic configuration of the defected Co(II) ion: A single extra K atom in the supercell leads to four localized electrons in the band gap, using standard U values, and even for U=$\mathrm{U_d}$=0. Non-blocking I/O ; Point (geometry) ; Materials science ; Chemistry ; Mathematics ; Biochemistry ; Geometry ; Catalysis Advanced ceramic materials synthesis ; Advanced Surface Polishing Techniques ; Magnesium Oxide Properties and Applications
Authors: Nicolas Bonmassar | G. Christiani | Г. Логвенов | Y. Eren Suyolcu | Peter A. van Aken
Source: Nano Letters (article, 2024-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Offcut Substrate-Induced Defect Trapping at Step Edges We report step edge-induced localized defects suppressing subsequent antiphase boundary formation in the bulk structure of a trilayer oxide heterostructure. The heterostructure encompasses a layer of La<sub>0.66</sub>Sr<sub>0.34</sub>MnO<sub>3</sub> sandwiched between a superconducting La<sub>1.84</sub>Sr<sub>0.16</sub>CuO<sub>4</sub> bottom layer and an insulating La<sub>2</sub>CuO<sub>4</sub> top layer. The combination of a minor <i>a</i>-axis mismatch (0.11 Å) and a pronounced <i>c</i>-axis mismatch (2.73 Å) at the step edges leads to the emergence of localized defects exclusively forming at the step edge. Employing atomically resolved electron energy-loss spectroscopy maps, we discern the electronic state of those structures in the second La<sub>0.66</sub>Sr<sub>0.34</sub>MnO<sub>3</sub> unit cell near the step edge. In particular, a reduction in the pre-edge region of the O-<i>K</i> edge indicates the formation of oxygen vacancies induced by the strained step edge. This study underscores our capability to control defects at the nanoscale. Materials science ; Heterojunction ; Enhanced Data Rates for GSM Evolution ; Electron energy loss spectroscopy ; Trapping ; Layer (electronics) ; Substrate (aquarium) ; Condensed matter physics ; Oxide ; Optoelectronics ; Transmission electron microscopy ; Crystallography ; Nanotechnology ; Chemistry ; Physics Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics
Authors: Smita C Tolani | K. G. Rewatkar
Source: AIP conference proceedings (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Synthesis and magnetic characterization of nickel and zinc substituted calcium W-type hexagonal ferrite Calcium hexagonal ferrite with zinc and nickel substitutions is prepared by using microwave assisted method of Sol-Gel auto combustion technique. The prepared compounds are found to be in single phase with W-type hexagonal structure of CaZn2Fe16O27, CaNiZnFe16O27 and CaNi2Fe16O27.Calcium Hexaferrites are known to have large values of coercivity Hc but it is observed that the substitution of Zinc and Nickel ions can alter coercivity without any significant change in magnetism. Hexagonal Calcium ferrites are of immense interest due to their attractive features which suit present day magnetics. Coercivity ; Zinc ; Materials science ; Nickel ; Ferrite (magnet) ; Hexagonal crystal system ; Magnetism ; Calcium ; Hexagonal phase ; Phase (matter) ; Metallurgy ; Chemical engineering ; Crystallography ; Chemistry ; Composite material ; Condensed matter physics ; Organic chemistry Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Multiferroics and related materials
Authors: Pankaj Chaturvedi
Source: African Journal of Biomedical Research (review, 2024-12-24)
Field: Materials Science — Polymers and Plastics

A Review On Optimizing Drug Bioavailability: The Multifaceted Applications Of Transferosomes Bioavailability ; Drug ; Pharmacology ; Computer science ; Medicine Dendrimers and Hyperbranched Polymers ; Nanoparticle-Based Drug Delivery ; Lipid Membrane Structure and Behavior