jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hongde Yu | Thomas Heine
Source: Science Advances (article, 2024-10-02)
Field: Materials Science — Materials Chemistry

Prediction of metal-free Stoner and Mott-Hubbard magnetism in triangulene-based two-dimensional polymers Ferromagnetism and antiferromagnetism require robust long-range magnetic ordering, which typically involves strongly interacting spins localized at transition metal atoms. However, in metal-free systems, the spin orbitals are largely delocalized, and weak coupling between the spins in the lattice hampers long-range ordering. Metal-free magnetism is of fundamental interest to physical sciences, unlocking unprecedented dimensions for strongly correlated materials and biocompatible magnets. Here, we present a strategy to achieve strong coupling between spin centers of planar radical monomers in π-conjugated two-dimensional (2D) polymers and rationally control the orderings. If the π-states in these triangulene-based 2D polymers are half-occupied, then we predict that they are antiferromagnetic Mott-Hubbard insulators. Incorporating a boron or nitrogen heteroatom per monomer results in Stoner ferromagnetism and half-metallicity, with the Fermi level located at spin-polarized Dirac points. An unprecedented antiferromagnetic half-semiconductor is observed in a binary boron-nitrogen-centered 2D polymer. Our findings pioneer Stoner and Mott-Hubbard magnetism emerging in the electronic π-system of crystalline-conjugated 2D polymers. Condensed matter physics ; Antiferromagnetism ; Magnetism ; Materials science ; Ferromagnetism ; Delocalized electron ; Hubbard model ; Spins ; Mott insulator ; Physics ; Superconductivity ; Quantum mechanics Graphene research and applications ; 2D Materials and Applications ; Covalent Organic Framework Applications
Authors: Silvia Zecchi | Giovanni Cristoforo | Erik Piatti | Daniele Torsello | G. Ghigo | Alberto Tagliaferro | Carlo Rosso | Mattia Bartoli
Source: Micromachines (review, 2024-12-31)
Field: Materials Science — Materials Chemistry

A Concise Review of Recent Advancements in Carbon Nanotubes for Aerospace Applications Carbon nanotubes (CNTs) have attracted significant attention in the scientific community and in the industrial environment due to their unique structure and remarkable properties, including mechanical strength, thermal stability, electrical conductivity, and chemical inertness. Despite their potential, large-scale applications have been limited by challenges such as high production costs and catalyst contamination. In aerospace applications, CNTs have demonstrated considerable promise either in the form of thin layers or as reinforcements in polymer and metal matrices, where they enhance mechanical, thermal, and electromagnetic performance in lightweight composites. In this short review, we provide an overview of CNTs' properties and structures, explore CNT growth methods, with a focus on chemical vapor deposition (CVD), and examine their integration into aerospace materials both as films and as multifunctional reinforcements. Carbon nanotube ; Aerospace ; Materials science ; Chemical vapor deposition ; Nanotechnology ; Thermal stability ; Polymer ; Composite material ; Aerospace engineering ; Engineering ; Chemical engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Nanotechnology research and applications
Authors: Vajk Farkas | Dániel Csókás | Ádám Erdélyi | Gábor Turczel | Attila Bényei | Tibor Nagy | Sándor Kéki | Imre Pápai | Róbert Tuba
Source: Advanced Science (article, 2024-03-14)
Field: Chemistry — Organic Chemistry

“Inverted” Cyclic(Alkyl)(Amino)Carbene (CAAC) Ruthenium Complex Catalyzed Isomerization Metathesis (ISOMET) of Long Chain Olefins to Propylene at Low Ethylene Pressure Isomerization Metathesis (ISOMET) reaction is an emerging tool for "open loop" chemical recycling of polyethylene to propylene. Novel, latent N-Alkyl substituted Cyclic(Alkyl)(Amino)Carbene (CAAC)-ruthenium catalysts (5a-Ru, 3b-Ru - 6c-Ru) are developed rendering "inverted" chemical structure while showing enhanced ISOMET activity in combination with (RuHCl)(CO)(PPh<sub>3</sub>)<sub>3</sub> (RuH) double bond isomerization co-catalyst. Systematic investigations reveal that the steric hindrance of the substituents on nitrogen and carbon atom adjacent to carbene moiety in the CAAC ligand have significantly improved the catalytic activity and robustness. In contrast to the NHC-Ru and CAAC-Ru catalyst systems known so far, these systems show higher isomerization metathesis (ISOMET) activity (TON: 7400) on the model compound 1-octadecene at as low as 3.0 bar optimized pressure, using technical grade (3.0) ethylene. The propylene content formed in the gas phase can reach up to 20% by volume. Carbene ; Isomerization ; Ruthenium ; Catalysis ; Metathesis ; Alkyl ; Steric effects ; Chemistry ; Moiety ; Ethylene ; Photochemistry ; Polymer chemistry ; Organic chemistry ; Polymerization Synthetic Organic Chemistry Methods ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Organometallic Complex Synthesis and Catalysis
Authors: Shaohua Xie | Wei Tan | Yuhan Xu | Chunying Wang | Yuan Feng | Kailong Ye | Lu Ma | Steven N. Ehrlich | Yaobin Li | Yan Zhang | Lin Dong | Jiguang Deng | Fudong Liu
Source: Journal of Hazardous Materials (article, 2024-01-28)
Field: Materials Science — Materials Chemistry

Pd-CeO2 catalyst facilely derived from one-pot generated Pd@Ce-BTC for low temperature CO oxidation Catalysis ; Metal-organic framework ; Redox ; Adsorption ; Pyrolysis ; Chemistry ; Materials science ; Chemical engineering ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Catalysis and Oxidation Reactions
Authors: Raúl Ortega-Córdova | Kaori Sánchez-Carillo | Saúl Carrasco‐Saavedra | Gonzalo Ramírez–García | María G. Pérez‐García | J. F. A. Soltero | Josué D. Mota‐Morales
Source: RSC Applied Interfaces (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polyvinylpyrrolidone-mediated synthesis of ultra-stable gold nanoparticles in a nonaqueous choline chloride–urea deep eutectic solvent This study investigates the role of polyvinylpyrrolidone (PVP) as a capping and stabilizing agent for the synthesis of gold nanoparticles (AuNPs) in a nonaqueous choline chloride–urea deep eutectic solvent (DES). Choline chloride ; Deep eutectic solvent ; Polyvinylpyrrolidone ; Urea ; Eutectic system ; Solvent ; Chemistry ; Nanoparticle ; Chloride ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Polymer chemistry ; Materials science ; Nanotechnology ; Alloy Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Copper-based nanomaterials and applications
Authors: Raghvendra Kumar Mishra | Iva Chianella | Jayati Sarkar | Hamed Yazdani Nezhad | Saurav Goel
Source: ChemNanoMat (article, 2024-05-03)
Field: Materials Science — Materials Chemistry

Nanostructured ZnO‐CQD Hybrid Heterostructure Nanocomposites: Synergistic Engineering for Sustainable Design, Functional Properties, and High‐Performance Applications Abstract Hybrid nanocomposites integrating nanostructured zinc oxide (ZnO) and carbon quantum dots (CQDs) with designed heterostructures possess exceptional optical and electronic properties. These properties hold immense potential for advancements across diverse scientific and technological fields. This review article investigates the synthesis, properties, and applications of ZnO‐CQD heterostructure nanocomposites. Recent breakthroughs in fabrication methods are examined, including hydrothermal, microwave‐assisted, and eco‐friendly techniques. Key preparation methods such as sol‐gel, co‐precipitation, and electrochemical deposition are discussed, emphasizing their role in controlling heterostructure formation. This review analyses the impact of heterostructures on optical and electronic properties, such as fluorescence, photoluminescence, and photocatalytic activity. Synergistic interactions between ZnO and CQDs within heterostructures are highlighted, demonstrating how they lead to substantial performance improvements. Applications of ZnO‐CQD heterostructures span solar cells, LEDs, photodetectors, water purification, antimicrobial treatments, gas sensing, catalysis, biomedical imaging, drug delivery, environmental sensing, and energy storage. Insights are provided into refining synthesis methods, enhancing characterisation techniques, and broadening the application landscape. Challenges like stability are addressed, along with strategies for optimised performance and practical implementation. This comprehensive review offers a thorough understanding of ZnO‐CQD heterostructure nanocomposites, emphasising their significance within materials science and engineering. By addressing core concepts and future directions, it lays a foundation for continued innovation in this dynamic field. Nanocomposite ; Materials science ; Nanotechnology ; Heterojunction ; Optoelectronics Magnesium Oxide Properties and Applications
Authors: Tasuku Honda | Daiji Ogata | Makoto Tsurui | Satoshi Yoshida | Sota Sato | Takahiro Muraoka | Yuichi Kitagawa | Yasuchika Hasegawa | Junpei Yuasa | Hiroki Oguri
Source: Angewandte Chemie International Edition (article, 2024-01-03)
Field: Chemistry — Organic Chemistry

Rapid Synthesis of Chiral Figure‐Eight Macrocycles Using a Preorganized Natural Product‐Based Scaffold Chiral D<sub>2</sub> -symmetric figure-eight shaped macrocycles are promising scaffolds for amplifying the chiroptical properties of π-conjugated systems. By harnessing the inherent and adaptable conformational dynamics of a chiral C<sub>2</sub> -symmetric bispyrrolidinoindoline (BPI) manifold, we developed an enantio-divergent modular synthetic platform to rapidly generate a diverse range of chiral macrocycles, spanning from 14- to 66-membered rings, eliminating the need for optical resolution. Notably, a 32-membered figure-eight macrocycle showed excellent circularly polarized luminescence (CPL: |g<sub>lum</sub> |=1.1×10<sup>-2</sup> ) complemented by a robust emission quantum yield (Φ<sub>fl</sub> =0.74), to achieve outstanding CPL brightness (B<sub>CPL</sub> : ϵ×Φ<sub>fl</sub> ×|g<sub>lum</sub> |/2=480). Using quadruple Sonogashira couplings, this versatile synthetic platform enables precise adjustments of the angle, distance, and length among intersecting π-conjugated chromophores. Our synthetic strategy offers a streamlined and systematic approach to significantly enhance B<sub>CPL</sub> values for a variety of chiral D<sub>2</sub> -symmetric figure-eight macrocycles. Chromophore ; Sonogashira coupling ; Conjugated system ; Luminescence ; Combinatorial chemistry ; Chemistry ; Chirality (physics) ; Materials science ; Stereochemistry ; Photochemistry ; Optoelectronics ; Physics ; Organic chemistry ; Polymer ; Palladium ; Catalysis ; Chiral symmetry breaking Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry
Authors: Errui Li | Kevin M. Siniard | Zhenzhen Yang | Sheng Dai
Source: Chemical Science (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Porous liquids: an integrated platform for gas storage and catalysis Porous liquids (PLs) represent a new frontier in materials design, combining the unique features of fluidity in liquids and permanent porosity in solids. By engineering well-defined pores into liquids <i>via</i> designed structure modification techniques, the greatly improved free volume significantly enhances the gas transport and storage capability of PL sorbents. Triggered by the promising applications of PLs in gas separation, PLs are further explored in catalysis particularly to integrate the gas storage and catalytic transformation procedure. This emerging field has demonstrated promising progress to advance catalytic procedures using PLs as catalysts, with performance surpassing that of the pure liquid and porous host counterparts. In this perspective article, the recent discoveries and progress in the field of integrated gas storage and catalysis by leveraging the PL platforms will be summarized, particularly compared with the traditional homogeneous or heterogeneous catalytic procedures. The unique features of PLs endow them with combined merits from liquid and solid catalysts and beyond which will be illustrated first. This will be followed by the unique techniques being utilized to probe the porosity and active sites in PLs and the structural evolution during the catalytic procedures. The catalytic application of PLs will be divided by the reaction categories, including CO<sub>2</sub>-involving transformation, O<sub>2</sub>-involving reaction, H<sub>2</sub>S conversion, hydrogenation reaction, and non-gas involving cascade reactions. In each reaction type, the synthesis approaches and structure engineering techniques of PLs, structure characterization, catalytic performance evaluation, and reaction mechanism exploration will be discussed, highlighting the structure-performance relationship and the advancement benefiting from the unique features of PLs. Homogeneous ; Catalysis ; Perspective (graphical) ; Nanotechnology ; Homogeneous catalysis ; Computer science ; Process engineering ; Chemistry ; Materials science ; Engineering ; Physics ; Organic chemistry ; Artificial intelligence ; Thermodynamics Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jiaao Yao | Hongyu Zuo | Jingjie Bi | Yanjun Liu | Huiqing Wu | Jiayin Yuan | Yiwang Chen | Yaozu Liao | Weiyi Zhang
Source: Angewandte Chemie International Edition (article, 2024-12-03)
Field: Materials Science — Materials Chemistry

Tillandsia‐Inspired Asymmetric Covalent Organic Framework Membranes for Unidirectional Low‐Friction Water Collection Friction plays a pivotal role in many phenomena of physical chemistry and has long been in the focus of research thereof. As a crucial parameter, friction in membranes' inner and/or outer surface can be minimized to reduce solvent inlet resistance and enlarge inner pore fluid flux, ideally reaching near frictionless transport of water at nanoscale. Inspired by the leaf structure of Tillandsia, a porous membrane with a rough surface and a hydrophilic inlet together with hydrophobic pore channels was designed and fabricated, based on covalent organic frameworks (COFs). Combined with COFs' inherent highly oriented pore structures, the as-made asymmetric membranes through chemical etching can minimize the solvent critical intrusion pressure and enable inner pore low friction water transport. Ultimately, obtained COF membranes succeeded in trapping fog from air and achieved a water harvesting rate (WHR) of 1570 mg cm<sup>-2</sup> h<sup>-1</sup>, together with small molecular pollutants filtrated off in the meantime. Intriguingly, the synthesized asymmetric COF membranes illustrated unidirectional low friction water collecting and transporting features, the successful imitation of T. macdougallii. This work presents a practical strategy to construct functional porous membranes for low friction water collection and transport, and created a model paradigm to design fluid transporting pore channels. Membrane ; Materials science ; Porosity ; Chemical engineering ; Nanotechnology ; Covalent bond ; Porous medium ; Solvent ; Chemistry ; Composite material ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Membrane Separation and Gas Transport ; Membrane Separation Technologies
Authors: Simon Settele | Florian Stammer | Finn L. Sebastian | Sebastian Lindenthal | Simon Wald | Han Li | Benjamin S. Flavel | Jana Zaumseil
Source: ACS Nano (article, 2024-07-25)
Field: Materials Science — Materials Chemistry

Easy Access to Bright Oxygen Defects in Biocompatible Single-Walled Carbon Nanotubes via a Fenton-like Reaction The covalent functionalization of single-walled carbon nanotubes (SWNTs) with luminescent oxygen defects increases their brightness and enables their application as optical biosensors or fluorescent probes for in vivo imaging in the second-biological window (NIR-II). However, obtaining luminescent defects with high brightness is challenging with the current functionalization methods due to a restricted window of reaction conditions or the necessity for controlled irradiation with ultraviolet light. Here, we report a method for introducing luminescent oxygen defects via a Fenton-like reaction that uses benign and inexpensive chemicals without light irradiation. (6,5) SWNTs in aqueous dispersion functionalized with this method show bright E<sub>11</sub>* emission (1105 nm) with 3.2 times higher peak intensities than the pristine E<sub>11</sub> emission and a reproducible photoluminescence quantum yield of 3%. The functionalization can be performed within a wide range of reaction parameters and even with unsorted nanotube raw material at high concentrations (100 mg L<sup>-1</sup>), giving access to large amounts of brightly luminescent SWNTs. We further find that the introduced oxygen defects rearrange under light irradiation, which gives additional insights into the structure and dynamics of oxygen defects. Finally, the functionalization of ultrashort SWNTs with oxygen defects also enables high photoluminescence quantum yields. Their excellent emission properties are retained after surfactant exchange with biocompatible pegylated phospholipids or single-stranded DNA to make them suitable for in vivo NIR-II imaging and dopamine sensing. Luminescence ; Surface modification ; Carbon nanotube ; Materials science ; Biosensor ; Fluorescence ; Photochemistry ; Nanotechnology ; Oxygen ; Aqueous solution ; Carbon fibers ; Covalent bond ; Chemical engineering ; Optoelectronics ; Chemistry ; Organic chemistry ; Optics ; Composite material Carbon Nanotubes in Composites ; Graphene and Nanomaterials Applications ; Molecular Communication and Nanonetworks
Authors: Christian Armbruster | Malte Sellin | Matthis Seiler | Tanja Würz | Friederike Oesten | Maximilian Schmucker | Tabea Sterbak | Julia Fischer | Valentin Radtke | Johannes Hunger | Ingo Krossing
Source: Nature Communications (article, 2024-08-07)
Field: Chemistry — Physical and Theoretical Chemistry

Pushing redox potentials to highly positive values using inert fluorobenzenes and weakly coordinating anions While the development of weakly coordinating anions (WCAs) received much attention, the progress on weakly coordinating and inert solvents almost stagnated. Here we study the effect of strategic F-substitution on the solvent properties of fluorobenzenes C<sub>6</sub>F<sub>x</sub>H<sub>6-x</sub> (xFB, x = 1-5). Asymmetric fluorination leads to dielectric constants as high as 22.1 for 3FB that exceeds acetone (20.7). Combined with the WCAs [Al(OR<sup>F</sup>)<sub>4</sub>]<sup>-</sup> or [(<sup>F</sup>RO)<sub>3</sub>Al-F-Al(OR<sup>F</sup>)<sub>3</sub>]<sup>-</sup> (R<sup>F</sup> = C(CF<sub>3</sub>)<sub>3</sub>), the xFB solvents push the potentials of Ag<sup>+</sup> and NO<sup>+</sup> ions to +1.50/+1.52 V vs. Fc<sup>+</sup>/Fc. The xFB/WCA-system has electrochemical xFB stability windows that exceed 5 V for all xFBs with positive upper limits between +1.82 V (1FB) and +2.67 V (5FB) vs. Fc<sup>+</sup>/Fc. High-level ab initio calculations with inclusion of solvation energies show that these high potentials result from weak interactions of the ions with solvent and counterion. To access the available positive xFB potential range with stable reagents, the innocent deelectronator salts [anthracene<sup>F</sup>]<sup>+∙</sup>[WCA]<sup>-</sup> and [phenanthrene<sup>F</sup>]<sup>+∙</sup>[WCA]<sup>-</sup> with potentials of +1.47 and +1.89 V vs. Fc<sup>+</sup>/Fc are introduced. Inert ; Redox ; Solvent ; Inert gas ; Chemical physics ; Chemistry ; Materials science ; Computational chemistry ; Inorganic chemistry ; Organic chemistry Crystallography and molecular interactions ; Chemical Reaction Mechanisms ; Various Chemistry Research Topics
Authors: Mariana Martins da Silva | Mariana P. Proença | J. A. Covas | María C. Paiva
Source: Micromachines (article, 2024-06-01)
Field: Materials Science — Polymers and Plastics

Shape-Memory Polymers Based on Carbon Nanotube Composites For the past two decades, researchers have been exploring the potential benefits of combining shape-memory polymers (SMP) with carbon nanotubes (CNT). By incorporating CNT as reinforcement in SMP, they have aimed to enhance the mechanical properties and improve shape fixity. However, the remarkable intrinsic properties of CNT have also opened up new paths for actuation mechanisms, including electro- and photo-thermal responses. This opens up possibilities for developing soft actuators that could lead to technological advancements in areas such as tissue engineering and soft robotics. SMP/CNT composites offer numerous advantages, including fast actuation, remote control, performance in challenging environments, complex shape deformations, and multifunctionality. This review provides an in-depth overview of the research conducted over the past few years on the production of SMP/CNT composites with both thermoset and thermoplastic matrices, with a focus on the unique contributions of CNT to the nanocomposite's response to external stimuli. Carbon nanotube ; Materials science ; Shape-memory polymer ; Thermosetting polymer ; Nanocomposite ; Soft robotics ; Actuator ; Composite material ; Smart material ; Shape-memory alloy ; Thermoplastic ; Nanotechnology ; Computer science ; Artificial intelligence Polymer composites and self-healing
Authors: Sujun Ji | Yihang Liu | Yulong Wang | Hongyuan Zhao | Qiujie Wang | Qichao Meng | Yunfei Bai | Junke Jiang | Qing Shen | Feng Liu
Source: Crystal Growth & Design (article, 2024-02-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Luminescent Phase-Stable Hybrid Manganese Halides for Efficient X-ray Imaging Mn(II)-based organic–inorganic hybrid metal halides have garnered considerable attention for their potential use in X-ray imaging due to their cost-effective solution processability and remarkable radioluminescence efficiency. However, achieving a photoluminescence quantum yield (PLQY) close to 100% across all compositions containing Cl–, Br–, and I– has been a challenge. Here, we introduce an efficient spacer cation, BDPA+ (C15H18N+), which enables all halide compounds to achieve high PLQYs of 95–98%. The high fluorescence efficiency is attributed to the passivation effect provided by π-conjugated aromatic groups and the long distance between emissive centers afforded by the periodic bulk structures of BDPA+. This effectively reduces energy transfer between Mn2+ ions, resulting in enhanced luminescence. Additionally, the strong hydrophobic nature of the organic component ensures that the resulting crystals maintain their stability for over 2 months in ambient air, making them suitable for a wide range of applications. A representative scintillator prepared from (BDPA)2MnBr4 exhibits impressive X-ray imaging performance with a high light yield of 44,000 ph/MeV and a low detection limit of 0.32 μGy/s, comparable to those of commercial LuAG:Ce scintillator crystals (25,000 ph/MeV, 2.32 μGy/s). These findings hold great promise for the future development of this class of materials, particularly for stable high-energy radiation detection. Manganese ; Halide ; Luminescence ; Phase (matter) ; X-ray ; Chemistry ; Materials science ; Inorganic chemistry ; Crystallography ; Optoelectronics ; Optics ; Physics ; Organic chemistry Magnetic and transport properties of perovskites and related materials ; Atomic and Subatomic Physics Research ; Electronic and Structural Properties of Oxides