jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jingfang Wang | Fei Li | Yueping Bao | Sihui Zhan
Source: Advanced Sustainable Systems (review, 2024-11-24)
Field: Materials Science — Materials Chemistry

A Mini Review on the Synthesis of Mesoporous Silica and its Application in Antibiotic Removal Abstract In recent years, antibiotics have been widely used in multiple fields such as agriculture, forestry, animal husbandry as well as human health due to their high efficiency and low price in treating bacterial infections. However, the misuse of antibiotics has posed a serious threat to both ecological environment and human health, resulting in the antibiotic contamination as a global issue. Therefore, the development of novel materials and technologies to remove antibiotics from water has become a research frontier and hotspot. Meanwhile, mesoporous silica materials have been gradually used in the removal of antibiotics via adsorption and degradation due to their controllable structure, tunable pore size as well as diverse sources. This mini review focuses on the research progress of mesoporous silica in removing antibiotics from aquatic environments. The main types and controllable synthesis procedures of mesoporous silica is introduced first, followed by their application in antibiotics removal via both adsorption and catalytic degradation. Furthermore, it proposes the future directions of this field, providing insights for the use of mesoporous silica materials in water pollution control. Mesoporous silica ; Antibiotics ; Mesoporous material ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Engineering ; Biochemistry ; Catalysis Mesoporous Materials and Catalysis ; Chemical Synthesis and Characterization ; Covalent Organic Framework Applications
Authors: Wei-Jung Yen | Jian‐Hong Liao | Tzu‐Hao Chiu | Yuh‐Sheng Wen | C. W. Liu
Source: Inorganic Chemistry (article, 2024-03-12)
Field: Materials Science — Materials Chemistry

A Silver Nanocluster Assembled by a Superatomic Building Unit A unique assembly of a two-electron superatom, [Ag<sub>10</sub>{S<sub>2</sub>P(O<sup><i>i</i></sup>Pr)<sub>2</sub>}<sub>8</sub>], as a primary building unit in the construction of a supramolecule [Ag<sub>10</sub>{S<sub>2</sub>P(O<sup><i>i</i></sup>Pr)<sub>2</sub>}<sub>8</sub>]<sub>2</sub>(μ-4,4'-bpy) through a 4,4'-bipyridine (4,4'-bpy) linker is reported. This approach is facilitated by an open site in the structure that allows for effective pairing. The assembled structure demonstrates a minimal solvatochromic shift across organic solvents with variable polarities, highlighting the influence of self-assembly on the photophysical properties of silver nanoclusters. Nanoclusters ; Superatom ; Chemistry ; Solvatochromism ; Crystallography ; Linker ; Self-assembly ; Nanotechnology ; Molecule ; Electronic structure ; Computational chemistry ; Organic chemistry ; Materials science Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Ahmet Altun | Isaac F. Leach | Frank Neese | Giovanni Bistoni
Source: Angewandte Chemie International Edition (article, 2024-12-03)
Field: Materials Science — Materials Chemistry

A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy We introduce the fragment-pairwise Local Energy Decomposition (fp-LED) scheme for precise quantification of individual interactions contributing to the binding energy of arbitrary chemical entities, such as protein-ligand binding energies, lattice energies of molecular crystals, or association energies of large biomolecular assemblies. Using fp-LED, we can assess whether the contribution to the binding energy arising from noncovalent interactions between pairs of molecular fragments in any chemical system is attractive or repulsive, and accurately quantify its magnitude at the coupled cluster level - commonly considered as the "gold standard" of computational chemistry. Such insights are crucial for advancing molecular and material design strategies in fields like catalysis and therapeutic development. Illustrative applications across diverse fields demonstrate the versatility and accuracy of this theoretical framework, promising profound implications for fundamental understanding and practical applications. Non-covalent interactions ; Binding energy ; Pairwise comparison ; Chemical physics ; Cluster (spacecraft) ; Chemistry ; Interaction energy ; Computational chemistry ; Nanotechnology ; Statistical physics ; Biological system ; Molecule ; Computer science ; Physics ; Materials science ; Hydrogen bond ; Quantum mechanics ; Biology Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Organometallic Complex Synthesis and Catalysis
Authors: Rubén Miguélez | Omar Arto | Nina Semleit | Gebhard Haberhauer | Pablo Barrio
Source: Advanced Synthesis & Catalysis (article, 2024-01-05)
Field: Chemistry — Organic Chemistry

Electronic and Steric Effects in a Gold(I)‐Catalyzed Intramolecular C(<i>sp</i><sup>3</sup>)−H Bond Activation Reaction of 1‐Bromoalkynes Abstract The functional group compatibility of our recently disclosed gold(I)‐catalyzed cycloisomerization of 1‐bromoalkynes is studied in detail. Two main features are addressed, the minimum distances at which polar functional groups are tolerated and the influence of both electronic and steric effects on the performance of aryl ether derivatives. Moreover, robustness assessment experiments have been carried out shedding light on the factors dictating functional group tolerance. In addition, the reaction has been applied to the synthesis of a key intermediate in the total synthesis of a natural product and a heterobifunctional molecule. DFT calculations have shed light on the mechanistic features behind the observed reactivity trends. On one hand, the destabilization of the TS by the proximity of the polar group may hamper the reactivity for proximal functional groups. On the other hand, some polar functional groups are not tolerated regardless of their position due to the preferential coordination of gold to the oxygen atom over the alkyne, resulting presumably in competitive catalyst deactivation pathways. Chemistry ; Steric effects ; Cycloisomerization ; Intramolecular force ; Functional group ; Reactivity (psychology) ; Catalysis ; Density functional theory ; Aryl ; Corrole ; Ether ; Alkyne ; Stereochemistry ; Photochemistry ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms
Authors: Parnian Kianfar | Ahmed Bakry | Sara Dalle Vacche | Roberta Maria Bongiovanni | Alessandra Vitale
Source: Journal of Materials Science (article, 2024-02-01)
Field: Materials Science — Biomaterials

Suspension electrospinning of SBR latex combined with photo-induced crosslinking: control of nanofiber composition, morphology, and properties Abstract Suspension electrospinning of a styrene-butadiene rubber (SBR) latex coupled with photo-induced crosslinking in ambient conditions is proposed as a rapid method to prepare ultrafine shape-stable rubber fibrous membranes. Polyethylene oxide (PEO) is used as template polymer and can eventually be removed from the nanostructured membrane by a simple water treatment. A multifunctional thiol crosslinker and an appropriate photo-initiating system are added to the latex to allow the fast and efficient photo-induced crosslinking of the nanofibers, based on thiol addition to the SBR double bonds, as demonstrated by real-time Infrared spectroscopy analyses. It is proved that by varying the PEO template polymer and the thiol crosslinker content, a fine control of the chemical composition, morphology, water solubility, and thermal properties of the nanofibrous membranes is ensured. Moreover, comparable mechanical properties to those of fibrous membranes produced by conventional electrospinning of organic solvent-based solutions are obtained, clearly showing the attractiveness of the present method, especially in terms of process sustainability. Graphical abstract Materials science ; Electrospinning ; Morphology (biology) ; Nanofiber ; Suspension (topology) ; Composition (language) ; Composite material ; Chemical engineering ; Polymer ; Polymer science Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Surface Modification and Superhydrophobicity
Authors: Mona Nejatpour | Ali Fallah | Bahattin Koç
Source: ACS Omega (article, 2024-12-27)
Field: Materials Science — Biomaterials

Shape Memory PLA/TPU Blend Using High-Speed Thermo-Kinetic Mixing In this study, a thorough examination of the chemical, thermal, and mechanical characteristics, as well as shape memory behavior at low temperatures, of blends consisting of polylactic acid (PLA) and polyurethane (TPU) is conducted. The research involves the preparation of PLA/TPU mixtures with varying concentrations of TPU using a high-speed thermo-kinetic mixing approach. Chemical, morphological, and thermal analyses were conducted on pure PLA, TPU, and PLA/TPU mixtures by using Fourier Transform Infrared (FTIR), X-ray diffraction pattern spectroscopy (XRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and dynamic mechanical analysis (DMA). Mechanical properties were assessed through tensile and three-point bending tests. The achievement of a uniform mixture is confirmed through SEM images, reduction in the glass transition temperature according to DSC and DMA, and an improvement in mechanical properties compared to results documented in the literature, implying a more effective mixing method for the compounds. To assess the practical applicability of this blend, an investigation into the shape memory properties of the mixture when deformed at low temperatures, i.e., cold programming) is carried out. Gray relational analysis (GRA) is employed to identify the optimal TPU content for the mixture, considering both mechanical and shape memory properties. The results indicate that a mixture with a 20% volume fraction of TPU exhibits mechanical properties comparable to those of pure PLA, along with sufficient flexibility at room temperature and notable shape recovery properties. Materials science ; Differential scanning calorimetry ; Dynamic mechanical analysis ; Thermogravimetric analysis ; Polylactic acid ; Composite material ; Glass transition ; Fourier transform infrared spectroscopy ; Scanning electron microscope ; Thermoplastic polyurethane ; Ultimate tensile strength ; Chemical engineering ; Elastomer ; Polymer ; Thermodynamics biodegradable polymer synthesis and properties ; Polymer composites and self-healing ; Bone Tissue Engineering Materials
Authors: Christopher K. Lee | Chandrasekhar Gangadharappa | Albert C. Fahrenbach | Dong Jun Kim
Source: Advanced Materials (review, 2024-08-23)
Field: Chemistry — Inorganic Chemistry

Harnessing Radicals: Advances in Self‐Assembly and Molecular Machinery Radicals, with their unpaired electrons, exhibit unique chemical and physical properties that have long intrigued chemists. Despite early skepticism about their stability, the discovery of persistent radicals has opened new possibilities for molecular interactions. This review examines the mechanisms and applications of radically driven self-assembly, focusing on key motifs such as naphthalene diimides, tetrathiafulvalenes, and viologens, which serve as models for radical assembly. The potential of radical interactions in the development of artificial molecular machines (AMMs) are also discussed. These AMMs, powered by radical-radical interactions, represent significant advancements in non-equilibrium chemistry, mimicking the functionalities of biological systems. From molecular switches to ratchets and pumps, the versatility and unique properties of radically powered AMMs are highlighted. Additionally, the applications of radical assembly in materials science are explored, particularly in creating smart materials with redox-responsive properties. The review concludes by comparing AMMs to biological molecular machines, offering insights into future directions. This overview underscores the impact of radical chemistry on molecular assembly and its promising applications in both synthetic and biological systems. Nanotechnology ; Molecular machine ; Radical ; Materials science ; Smart material ; Computer science ; Biochemical engineering ; Chemistry ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Magnetism in coordination complexes
Authors: Nicholas Jäck | A. Hemming | Laura Hartmann
Source: Macromolecular Rapid Communications (article, 2024-07-22)
Field: Chemistry — Organic Chemistry

Synthesis of Dual‐Responsive Amphiphilic Glycomacromolecules: Controlled Release of Glycan Ligands via pH and UV Stimuli This work presents a versatile strategy for the synthesis of dual stimuli-responsive amphiphilic glycomacromolecules with tailored release properties. Amphiphilic precision glycomacromolecules (APGs) derived from tailor-made building blocks using solid phase polymer synthesis form glycofunctionalized micelles, a versatile class of materials with applications in drug delivery, as antiinfection agents as well as simple cell mimetics. In this work, this concept is extended by integrating cleavable building blocks into APGs now allowing stimuli-responsive release of glycan ligands or destruction of the micelles. This study incorporates a newly designed acid-labile building block, 4-(4-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)-1,3-dioxolan-2-yl)benzoic acid (DBA), suitable also for other types of solid phase or amide chemistry, and an established UV-cleavable 2-nitrobenzyl linker (PL). The results demonstrate that both linkers can be cleaved independently and thus allow dual stimuli-responsive release from the APG micelles. By choosing the APG design e.g., placing the cleavable linkers between glycomacromolecular blocks presenting different types of carbohydrates, they can tune APG and micellar stability as well as the interaction and cluster formation with a carbohydrate-recognizing lectin. Such dual-responsive glycofunctionalized micelles have wide potential for use in drug delivery applications or for the development as anti-adhesion agents in antiviral and antibacterial treatments. Amphiphile ; Micelle ; Linker ; Combinatorial chemistry ; Glycan ; Chemistry ; Amide ; Drug delivery ; Solid-phase synthesis ; Polymer ; Peptide ; Organic chemistry ; Copolymer ; Biochemistry ; Glycoprotein ; Aqueous solution ; Computer science Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Supramolecular Self-Assembly in Materials
Authors: Leonard U. Okonye | Jianwei Ren
Source: Heliyon (review, 2024-07-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A comprehensive review of PETW recycling for supercapacitor applications The rising measure of waste produced from polyethene terephthalate (PET) and the interest in eco-accommodating energy storage arrangements have prompted escalated examination into reusing waste PET into supercapacitors. This review aims to provide a comprehensive overview of the most recent advancements in the recycling of polyethylene terephthalate waste (PETW), as a supercapacitor electrode precursor. The review looks at different methodologies for recovering PET from waste, including mechanical, chemical, enzyme, etc. It further explores the combination strategies for electrode materials produced using PET. Besides, PET-derived materials' electrochemical performance in supercapacitor application is likewise broken down, with an emphasis on key electrochemical boundaries like capacitive behaviour, cyclic stability, and electrochemical impedance spectroscopy. The need for scalable and cost-effective recycling methods, the creation of eco-friendly electrolytes, and the improvement of the electrochemical performance of recycled PET-based supercapacitors are just a few of the issues and opportunities highlighted in this expanding eco-friendly industry. Overall, the goal of this review is to provide a comprehensive understanding of the cutting-edge developments in the use of recycled PETW as a precursor for supercapacitor electrodes, highlighting the eco-friendly energy storage solution's potential and contributing to a sustainable future. Supercapacitor ; Polyethylene terephthalate ; Environmentally friendly ; Materials science ; Reuse ; Nanotechnology ; Energy storage ; Process engineering ; Waste management ; Capacitance ; Electrode ; Engineering ; Composite material ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Aphiwat Pongwisuthiruchte | Chuanchom Aumnate | Pranut Potiyaraj
Source: ACS Omega (article, 2024-01-03)
Field: Materials Science — Polymers and Plastics

Tailoring of Silicone Urethane Methacrylate Resin for Vat Photopolymerization-Based 3D Printing of Shape Memory Polymers Polydimethylsiloxane (PDMS) or silicone elastomers have garnered considerable attention in the field of medical device applications due to their superior thermal stability. However, conventional manufacturing techniques for silicone elastomers suffer from drawbacks such as cost, lengthy production time, and inherent difficulties in fabricating complex structures. To address these limitations, photosensitive polydimethylsiloxane urethane methacrylate (PDMSUMA) oligomers were synthesized, and their curing behaviors were specifically investigated for vat photopolymerization 3D printing applications. The study focused on exploring the impact of weight ratios between poly(ethylene glycol) dimethacrylate (PEGDMA) and 2-hydroxyethyl methacrylate (HEMA) in the PDMSUMA resin formulation. The addition of PEGDMA as a reactive diluent was found to enhance the printability of the PDMSUMA resin and decrease its viscosity. Thermal, mechanical, and shape memory properties of the 3D-printed specimens were examined. Our findings demonstrate the potential of PDMSUMA resins for developing customizable shape memory materials with tailored properties. Polydimethylsiloxane ; Photopolymer ; Materials science ; Elastomer ; Methacrylate ; Silicone ; Curing (chemistry) ; Composite material ; Diluent ; Silicone resin ; Polymer ; Thermal stability ; Stereolithography ; 3D printing ; Silicone oil ; Ethylene glycol ; Methyl methacrylate ; Polymerization ; Chemical engineering ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Photopolymerization techniques and applications ; Photochromic and Fluorescence Chemistry
Authors: Shikha Awasthi | Sarvesh Kumar Pandey | Hulikere Jagdish Shwetha | Nehal | S. Selvaraj
Source: Nanoscale (article, 2024-11-21)
Field: Chemistry — Organic Chemistry

Tough, durable and strongly bonded self-healing cartilage-mimicking noncovalently assembled hydrogel nanostructures: the interplay between experiment and theory High-strength, strongly bonded and self-healing materials are of great interest for several applications; however, the experimental and <i>in silico</i> design of all such properties in a single material is challenging. In the present work, inspired by cartilage tissue, polyacrylamide (PAM)-based tough and durable dimer (PAM-Ag and PAM-BNOH) and trimer (PAM-Ag-BNOH) nanocomposites were synthesized by encapsulating silver (Ag) and hydroxylated hexagonal boron nitride (BNOH). Strong interfacial interaction was achieved by introducing (computational modelling and DFT approaches) noncovalent bonds in the dimer and trimer nanohybrids. The fabricated PAM-Ag-BN nanocomposite showed higher mechanical strength (0.31 MPa compressive strength and 0.29 MPa Young's modulus) than dimer hydrogel composites. The long-term durability of the hydrogel samples was tested by electrochemical testing of hydrogels in a simulated body fluid, and a higher corrosion resistance (<i>i</i><sub>corr</sub> = 2.65 × 10<sup>-5</sup> A cm<sup>-2</sup>) was obtained for trimer hydrogels. Moreover, the supramolecular cross-linked assembly of PAM-Ag-BN perfectly exhibited bioactivities, including bone formation ability, self-healing performance, restricted cytotoxicity, and anti-microbial activity. The synergistic effect of nano- and micron-sized particles in PAM-Ag-BN ensued in strong interfacial interlocking through the formation of hydrogen bonding between Ag, BNOH and PAM. Therefore, the fabricated tough hydrogel composite can be a leading biomaterial for soft tissue (articular cartilage) regeneration. The present research opens new directions for developing smart self-healing nanocomposites, which are extensively used in cartilage tissue engineering. Self-healing ; Materials science ; Nanotechnology ; Nanostructure ; Cartilage ; Self-assembly ; Non-covalent interactions ; Composite material ; Chemistry ; Medicine ; Hydrogen bond ; Molecule ; Anatomy Polydiacetylene-based materials and applications ; Synthesis and properties of polymers ; Polymer composites and self-healing
Authors: Yan Cui | Zequan Zeng | Yaqin Hou | Shuang Ma | Wenzhong Shen | Zhanggen Huang
Source: Molecules (article, 2024-05-11)
Field: Materials Science — Materials Chemistry

A Low-Noble-Metal Ru@CoMn2O4 Spinel Catalyst for the Efficient Oxidation of Propane Noble metals have become a research hotspot for the oxidation of light alkanes due to their low ignition temperature and easy activation of C-H; however, sintering and a high price limit their industrial applications. The preparation of effective and low-noble-metal catalysts still presents profound challenges. Herein, we describe how a Ru@CoMn<sub>2</sub>O<sub>4</sub> spinel catalyst was synthesized via Ru in situ doping to promote the activity of propane oxidation. Ru@CoMn<sub>2</sub>O<sub>4</sub> exhibited much higher catalytic activity than CoMn<sub>2</sub>O<sub>4</sub>, achieving 90% propane conversion at 217 °C. H<sub>2</sub>-TPR, O<sub>2</sub>-TPD, and XPS were used to evaluate the catalyst adsorption/lattice oxygen activity and the adsorption and catalytic oxidation capacity of propane. It could be concluded that Ru promoted synergistic interactions between cobalt and manganese, leading to electron transfer from the highly electronegative Ru to Co<sup>2+</sup> and Mn<sup>3+</sup>. Compared with CoMn<sub>2</sub>O<sub>4</sub>, 0.1% Ru@CoMn<sub>2</sub>O<sub>4</sub>, with a higher quantity of lattice oxygen and oxygen mobility, possessed a stronger capability of reducibility, which was the main reason for the significant increase in the activity of Ru@CoMn<sub>2</sub>O<sub>4</sub>. In addition, intermediates of the reaction between adsorbed propane and lattice oxygen on the catalyst were monitored by in situ DRIFTS. This work highlights a new strategy for the design of a low-noble-metal catalyst for the efficient oxidation of propane. Spinel ; Propane ; Catalysis ; Noble metal ; Metal ; Inorganic chemistry ; Materials science ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Mesoporous Materials and Catalysis