jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shangshen Yang | Yongkuan Li | Lingyun Yang | Bingchen Yu
Source: Tetrahedron Chem (article, 2025-08-22)
Field: Chemistry — Organic Chemistry

Phosphorus fluoride exchange chemistry: An emerging strategy for covalent drug discovery <h2>Abstract</h2> As a next-generation click chemistry platform, Phosphorus Fluoride Exchange (PFEx) involves the substitution of P(V)-F bonds with nucleophiles to form stable P(V)–O and P(V)–N linkages. Aryl phosphoramidofluoridates, key PFEx substrates, exhibit remarkable stability against hydrolysis and maintain integrity in complex biological environments. Despite this stability, they can react with nucleophilic amino acid residues such as lysine (Lys), histidine (His), tyrosine (Tyr), and cysteine (Cys) through proximity-enabled reactivity. Such features make PFEx chemistry a promising approach for designing novel covalent warheads. Similar to Sulfur (VI) Fluoride Exchange (SuFEx), PFEx is expected to have broad application in materials science, drug discovery, and chemical biology. In this perspective, we highlight PFEx as an emerging strategy for covalent warhead development. We begin by introducing the synthesis, stability, and reactivity of PFEx substrates. Next, we discuss proximity-enabled PFEx and its applications in creating covalent linkages with proteins under biocompatible conditions. Finally, we explore how PFEx can expand the current covalent warhead repertoire and outline key challenges and opportunities for its translation from bench to bedside. Drug discovery ; Fluoride ; Chemistry ; Covalent bond ; Phosphorus ; Environmental chemistry ; Nanotechnology ; Inorganic chemistry ; Materials science ; Organic chemistry ; Biochemistry Click Chemistry and Applications ; Fluorine in Organic Chemistry ; Biochemical and Molecular Research
Authors: Qiang Huang | Na Li | Panke Zhang | Hongji Li
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Photoinduced boryl-oximation of alkenes <i>via</i> NHC-boryl radical generation Boryl-functionalization of C-C multiple bonds offers a powerful route to organoboron compounds. Traditional transition-metal-catalyzed methods face challenges such as toxic residues and poor functional group tolerance. Furthermore, the recently reported photoredox-catalyzed boryl-functionalizations remain dependent on tailored photocatalysts, including Ir<sup>III</sup>(bpy)<sub>3</sub>, Ir<sup>III</sup>(bpy)<sub>2</sub>(dtbbpy)PF<sub>6</sub> and 4-CzIPN. <i>N</i>-Heterocyclic carbene (NHC) boranes, as versatile precursors, enable C-B bond formation <i>via</i> photochemical boryl radical generation. Herein, we describe a metal-free radical chain transfer strategy for NHC-boryl radical generation through thiol-catalyzed hydrogen atom transfer, achieving boryl-oximation of alkenes with a broad substrate scope and high selectivity. The resulting α-boryloximes serve as versatile synthetic intermediates, enabling late-stage functionalization of pharmaceutical molecules and further product transformations. Mechanistic studies highlight the critical role of light irradiation in sustaining the radical process. Functional group ; Radical ; Hydrogen atom ; Surface modification ; Carbene ; Molecule ; Substrate (aquarium) ; Alkene Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Organoboron and organosilicon chemistry
Authors: Jiahui Liu | Yi‐Shu Jin | Jinkui Tang | Cai‐Ming Liu | Hui‐Zhong Kou
Source: Preprints.org (preprint, 2025-04-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chiral Pseudo-D6h Dy(III) Single-Molecule Magnet Based on a Hexaaza Macrocycle A mononuclear complex [Dy(phenN6)(HL&amp;#039;)2]PF6.CH2Cl2 (H2L&amp;#039; = R/S-1,1&amp;#039;-binaphthyl-2,2&amp;#039;-diphenol) with local D6h symmetry was synthesized. Structural determination shows that Dy3+ was wrapped in the coordination cavity of the neutral hexaaza macrocyclic ligand phenN6, and the whole coordination plane was not planar. The axial positions are coordinated by two phenoxy groups of binaphthol in the trans form. The local configuration of Dy3+ is close to the regular hexagonal bipyramid D6h configuration. The axial Dy-Ophenoxy distances are 2.189(5) and 2.144 (5) Å, respectively, and the bond lengths of Dy-N on the equatorial plane are in the range of 2.525 (7)–2.719 (5) Å. The axial Ophthalmoxy-Dy-Ophthalmoxy bond angle is 162.89(18), which deviates from the ideal linearity. Under the excitation of 320 nm, the characteristic emission peak of naphthalene ring appeared at 360 nm in the complex. The results of AC magnetic susceptibility test show obvious temperature dependence and frequency dependence in the AC magnetic susceptibility signals, typical of single-molecule magnetic behavior. The Cole-Cole curve in the temperature range of 6.0-28.0 K is fitted by the formula including Orbach and Raman relaxation mechanisms, giving the effective energy barrier Ueff = 300.2 K and the relaxation time τ0 = 6.7×10-7 s. Magnet ; Molecule ; Crystallography ; Single-molecule magnet ; Chemistry ; Materials science ; Physics ; Magnetic field ; Organic chemistry ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Fu‐Hu Cao
Source: Advances in Engineering Technology Research (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Progress of MXene-Based Fibers on Wearable Materials: Fabrication to the Functional Demonstration With the ongoing development of more flexible, functional, user-integrated wearable electronics, MXene materials have attracted interest in their use as next-generation fiber-based systems because of their outstanding electrical conductivity, durability, and adjustable surface characteristics. The incorporation of MXenes in fibrous architecture will be an area of strategic use to address the limitations of traditional conductive fillers, providing much compatibility with textile-form factors in the case of wearable sensors and energy storage fabrics. In this review, a systematic summary of the latest achievements in the production and structural engineering of MXene-based fiber was given, and the methods of fiber production, i.e., electrospinning, wet spinning, and direct ink writing, were especially highlighted. It also investigates the morphological-performance related linkages of these fibers in the realization of high-sensitivity pressure sensors, flexible supercapacitors, and thermoelectric devices. The structure of the functional interfaces and the cooperative mechanisms of mechanical-electrical coupling are critically analyzed in order to clarify structure-function relationships based on the physicochemical characteristics. Moreover, the review also captures the current issues, such as the oxidative stability and infiltration between the interfaces and between polymer resins and manufacturing solutions at scale. Last, but not least, we comment on what seem to be upcoming opportunities in multifunctional smart textiles, i.e., integrated sensing-energy systems, diagnostics based on AI, and earth-friendly manufacturing pathways. Through mapping the state-of-the-art knowledge, the purpose of the review is to expedite the realization and application of MXene-based fibers in any prospective intelligent wearable systems. Wearable computer ; Wearable technology ; Compatibility (geochemistry) ; Fabrication ; Textile ; 3D printing MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Sofia Chinelli | Fabia Cenciarelli | Demetra Giuri | Claudia Tomasini
Source: Gels (article, 2025-04-25)
Field: Materials Science — Biomaterials

Application of a Dopa Derivative for the Formation of Gels in the Presence of Commercial Surfactants Cosmetic formulations are complex mixtures of ingredients that must fulfill several requirements. One of the challenges of the cosmetic industry is to find natural alternatives to replace synthetic polymers, preserving desirable sensory characteristics. The aim of this work is to induce the formation of gels, by replacing synthetic polymers with a low-molecular-weight gelator (LMWG), a small molecule able to self-assemble and form supramolecular networks. The impact of low-molecular-weight gelators on the environment is reduced as they are highly biodegradable. Thus, the behavior of solutions containing Boc-L-Dopa(Bn)<sub>2</sub>-OH, an LMWG, together with ten different anionic surfactants, was studied to understand if the LMWG may act as a rheological modifier by increasing the viscosity of the formulation or forming gels with these ingredients. An amphoteric surfactant, cocamidopropyl betaine (CAPB), often used to increase cleansing gentleness, was also added to the solutions to better mimic a cosmetic formulation. In most cases, the addition of the gelator at only a 1% <i>w</i>/<i>v</i> concentration induces the gelification or an increase in the viscosity of the solutions, thus showing that this molecule is also able to self-assemble in complex mixtures. Rheology ; Pulmonary surfactant ; Supramolecular chemistry ; Polymer ; Viscosity ; Molecule ; Chemistry ; Derivative (finance) ; Betaine ; Chemical engineering ; Materials science ; Polymer science ; Organic chemistry ; Polymer chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; Glycosylation and Glycoproteins Research
Authors: Ahmad Faez Abdul Khalil | Mohd Haiqal Abd Aziz | Khoirussolih Aminuddin | Muhammad Farid Shaari | Ebrahim Mahmoudi | Mohammad Arif Budiman Pauzan
Source: Malaysian Journal of Fundamental and Applied Sciences (article, 2025-08-26)
Field: Materials Science — Polymers and Plastics

Optimization of Reduced Graphene Oxide/ Polypyrrole-Coated Fabric via Dip-Coating and In-situ Polymerization for Photothermal Application Solar-driven interfacial evaporation (SDIE), which utilizes solar absorbers like photothermal fabric, is one of the sustainable and energy-efficient technologies for water treatment particularly suited for off-grid locations and offering high potential for scalable deployment. Employing solar absorbers in the SDIE system enables efficient solar energy harvesting for water treatment, minimizing the dependence on fossil fuels and chemical usage compared to conventional methods. In this study, a cotton fabric coated with polypyrrole/reduced graphene oxide (RGO/PPy) was developed and optimized using response surface methodology (RSM) based on a Box–Behnken design (BBD). The optimization process focused on enhancing the photothermal surface temperature absorption of the RGO/PPy layer for SDIE applications. The optimized theoretical condition (round-off) given are: RGO suspension concentration of 3 mg/mL, pyrrole solution concentration of 0.4 M and a polymerization time of 1 hour. Under these parameters, the fabric predicted can achieve 58.06°C of surface temperature after 20 minutes of exposure. Experimental validation closely matched the predicted result, with observed surface temperatures of 58.07 °C ± 0.06 °C based on triplicate measurements of 58.1 °C, 58.1 °C, and 58.0 °C. This excellent agreement confirms the accuracy and reliability of the optimization process. Materials were characterized using X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR). XRD confirmed successful synthesis of the materials, with peaks corresponding to graphite powder, GO, RGO, and PPy observed at specific 2-theta values. FTIR analysis validated the presence of key functional groups, including C=C and C–H stretching vibrations in PPy and oxygen-containing groups in RGO, indicating effective integration onto the fabric. This optimized RGO/PPy-coated fabric was successfully fabricated and exhibited excellent photothermal performance, demonstrating its potential for practical and scalable SDIE applications. Polypyrrole ; Graphene ; In situ polymerization ; Oxide ; Photothermal therapy ; Polymerization ; Coating ; In situ ; Materials science ; Chemical engineering ; Nanotechnology ; Composite material ; Chemistry ; Polymer ; Organic chemistry ; Metallurgy Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Pavel A. Kots
Source:  (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Intensification &amp; Scale-up of Waste Plastic Upcycling to Lubricants Conversion Polyolefin packaging waste constitutes approximately 70–80% of all U.S. plastic waste, presenting a significant environmental challenge due to its accumulation in landfills and leakage into the biosphere. Conventionally practiced mechanical recycling, incineration, or pyrolysis do not address the issue of polyolefin waste. Novel solutions, like closed-loop chemical recycling of polyolefins to new polymers via ethylene and propylene intermediates, suffer from unfavorable economics due to stiff competition from fossil-derived incumbent polyolefins. Open loop catalytic processes offer to upcycle waste polyolefins into value-added lubricants, waxes, and surfactants with much more compelling economic incentives. Our research at NYU Tandon School of Engineering tackles the problem of chemical upcycling from a reaction engineering and process design standpoint. One of the most prospective open-loop reactions is polyolefin hydroconversion to lubricants, which requires 200-300 °C and 30-50 bar H2. Supported metal nanoparticles and sulfides catalyze hydrogenolysis in the melt phase, but the reaction rate and whole process scale-up are limited by the low thermal conductivity and diffusivity in polyolefin melt. This leads to significant thermal and mass transfer gradients, the development of hot spots, and coking. The batch or semi-batch operation studied so far exacerbates these issues, resulting in low activity and high selectivity for low-value by-products, like methane. Our approach leverages a slurry bubble column reactor setup to induce vigorous mixing and convention within the plastic melt. We explore how gas holdup the correlation between engineering parameters, like column gas holdup, bubble size distribution, sparging intensity, and reactor performance. We add continuous operation capability, allowing simultaneous overhead product removal and feeding of fresh plastic from the bottom. Finally, we demonstrate process robustness using real-world packaging waste contaminated with antioxidants, fire retardants, and other additives. This work establishes a framework for scalable, economically viable polyolefin waste upcycling to lubricant base oil. Polyolefin ; Pyrolysis ; Polymer ; Chemical reaction engineering ; Bubble column reactor ; Chemical industry Polymer crystallization and properties ; Microplastics and Plastic Pollution ; Process Optimization and Integration
Authors: Mary Hnatyshyn | Matthew W. Halloran | Maxwell Laykish | Jim A. Nicell | Richard L. Leask | Milan Marić
Source: Polymer Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Expanding the polymerization potential of itaconic acid through methacrylate functionalization Tailorable and well-defined itaconic acid based polymers. Itaconic acid ; Polymerization ; Surface modification ; Methacrylate ; Methyl methacrylate ; Grafting Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Hydrogels: synthesis, properties, applications
Authors: Thais (M. Sc.) Schroeder Rossi | Athanasios A. Papaderakis | Maximilian Jaugstetter | Zaher Jlailati | Miriam Knoke | Seyed Pouya (Dr. rer. nat.) Hosseini Yazdeli | Paolo Cignoni | Fengli Yang | Maximilian Gerwin | Oliver Trost | Marius Spallek | Eduardo (Dr. rer. nat.) Ortega | Beatriz Roldan Cuenya | Debbie C. Crans | Nancy E. Levinger | Kristina (Prof. Dr.) Tschulik
Source: Dokumentenrepositorium der RUB (Ruhr University Bochum) (article, 2025-06-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bimetallic Ag–Au nanoparticles from nanoconfinement Developing synthetic pathways that exhibit well-controlled yet versatile characteristics to prepare nanoparticles (NPs) with properties tailored to the desired application is a topic of continuous interest. Herein, we introduce an innovative approach to form bimetallic alloy and core–shell-like Ag–Au NPs, employing reverse micelles as nanoreactors at the polarized electrolyte/electrode interface. Encapsulation of the metal precursors in the nanocavities of polystyrene-\(\it b\)-poly(2-vinylpyridine) (PS–P2VP) reverse micelles provides a route to control the NP size without the need for additional chemicals. By investigating the relations between the electrochemical driving force of the process and the complex interplay among the precursor species and the electrolyte medium, bimetallic Ag–Au NPs with sizes ranging from below 10 nm to 140 nm were synthesized with adjustable element configuration (core–shell vs. alloy) and composition. Notably, the resultant NPs were either Ag-rich alloys or Au-rich alloys or had a core–shell-like configuration with adjustable core and shell compositions based on the applied electrode potential and electrolyte medium. Finally, the prepared NPs were evaluated for their catalytic activity based on their physical properties against the hydrogen evolution reaction, where the core–shell-like NPs showed the most promising performance. Bimetallic strip ; Nanoreactor ; Nanoparticle ; Electrolyte ; Micelle ; Electrochemistry ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Shawn Martey | Bruce P. Hayden | Kalsoom Jan | Kerry Candlen | Jo Ann Ratto | Robina Hogan | Wan‐Ting Chen
Source: Sustainability (article, 2025-06-03)
Field: Materials Science — Biomaterials

Blends of Sustainable Polymers and Waste Soy Biomass Sustainable polymers have attracted interest due to their ability to biodegrade under specific conditions in soil, compost, and the marine environment; however, they have comparatively lower mechanical properties, limiting their widespread use. This study explores the effect of incorporating waste soy biomass into sustainable polymers (including biodegradable and biobased) on the thermal and mechanical properties of the resultant blends. The dispersion of the waste soy biomass in the polymer matrix is also investigated in relation to particle size (17 µm vs. 1000 µm). Fine waste soy biomass did not significantly affect the melting temperature of the polymers (polyhydroxyalkanoates, polybutylene adipate terephthalate, polybutylene adipate terephthalate/poly(lactic) acid, and biobased linear low-density polyethylene) used in this study, but their enthalpy of fusion decreased after soy was melt-blended with the polymers. The tensile modulus of the polymers filled with fine waste soy biomass powder (17 µm) was enhanced when melt-blended as compared to unfilled polymers. Additionally, it was found that fine waste soy powder (17 µm) increased the tensile modulus of the polymer blends without significantly affecting processability, while coarse waste soy meal (1000 µm) generally reduced elongation at break due to poor dispersion and stress concentration; however, this effect was less pronounced in PHA blends, where improved compatibility was observed. Biomass (ecology) ; Waste management ; Environmental science ; Pulp and paper industry ; Engineering ; Agronomy ; Biology biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Microplastics and Plastic Pollution
Authors: Ronaldo Silveira | Jaqueline Leite Vieira | Milena Botelho Pereira Soares | Josiane Dantas Viana Barbosa | Thauan Gomes | Matheus Vinícius Gregory Zimmermann | Elídio Angioletto | Sabrina Arcaro
Source: Journal of Applied Polymer Science (article, 2025-09-08)
Field: Materials Science — Biomaterials

Cytotoxicity, Antibacterial Activity, Degradation and Release of <scp>ZnO</scp> ‐ <scp>NPs</scp> From <scp>PCL</scp> : <scp>PEO</scp> Electrospinning Membranes for Functional Wound Dressing Applications ABSTRACT The skin, vital for the body's defense, can suffer injuries that require medical treatment, particularly in conditions like diabetes or infections. Conventional dressings have limitations, such as poor exudate absorption, necessitating frequent changes, which can cause pain and delay recovery. The use of antibiotics to treat infections also raises environmental and health concerns, including the creation of resistant bacterial strains. This study aimed to develop a PCL/PEO electrospun membrane, with the addition of ZnO nanoparticles, for application as functional dressings in wound healing. These dressings not only provide protection but also combat infection and promote accelerated healing. To this end, the influence of adding 1 to 5% of ZnONPs on the membrane's properties was investigated. The samples were evaluated for morphology (SEM), hydrophilicity (contact angle), mechanical properties, degradation in simulated body fluid (SBF), zinc release (ICP‐OES), cytotoxicity, and antimicrobial activity against Staphylococcus aureus . Samples exhibited a hydrophilic nature, with contact angles below 70°. Membrane morphology was suitable for wound healing, with 76.57% ± 0.70% porosity, pore size of 21.46 ± 8.49 μm, fibers showing some alignment, and mean diameter of 2.93 ± 2.05 μm with 5% of ZnO addition. The material showed zinc release, providing antimicrobial action, as evidenced by inhibition halos up to 27.51 ± 1.44 mm with 5% ZnO, and no toxicity to murine cells. The electrospun membrane with added ZnO‐NPs has potential as a functional dressing for infected wounds, absorbing exudates and extending its lifespan, requiring fewer dressing changes, and offering antimicrobial protection, representing a promising alternative to the conventional treatments. Antimicrobial ; Membrane ; Wound dressing ; Electrospinning ; Degradation (telecommunications) ; Polymeric membrane ; Wound healing Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Polymer Nanocomposite Synthesis and Irradiation