jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Carlotta Seno | Nico Reichholf | Francesco Salutari | María Chiara Spadaro | Yurii P. Ivanov | Giorgio Divitini | Alexander Gogos | Inge K. Herrmann | Jordi Arbiol | Philippe F. Smet | Jonathan De Roo
Source: Journal of the American Chemical Society (article, 2024-07-22)
Field: Materials Science — Materials Chemistry

Epitaxial Core/Shell Nanocrystals of (Europium-Doped) Zirconia and Hafnia A careful design of the nanocrystal architecture can strongly enhance the nanocrystal function. So far, this strategy has faced a synthetic bottleneck in the case of refractory oxides. Here we demonstrate the epitaxial growth of hafnia shells onto zirconia cores and pure zirconia shells onto europium-doped zirconia cores. The core/shell structures are fully crystalline. Upon shelling, the optical properties of the europium dopant are dramatically improved (featuring a more uniform coordination and a longer photoluminescence lifetime), indicating the suppression of nonradiative pathways. These results launch the stable zirconium and hafnium oxide hosts as alternatives for the established NaYF<sub>4</sub> systems. Cubic zirconia ; Europium ; Hafnia ; Dopant ; Nanocrystal ; Photoluminescence ; Chemistry ; Zirconium ; Doping ; Epitaxy ; Nanotechnology ; Chemical engineering ; Luminescence ; Materials science ; Inorganic chemistry ; Optoelectronics ; Organic chemistry ; Ceramic Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Li Zhang | Shawn A. Gregory | Kristina Malinowski | Amalie Atassi | Guillaume Freychet | Mark D. Losego
Source: ACS Applied Materials & Interfaces (article, 2024-06-21)
Field: Materials Science — Polymers and Plastics

Vapor Phase Infiltration of Titanium Oxide into P3HT to Create Organic–Inorganic Hybrid Photocatalysts Herein, we report for the first time the use of vapor phase infiltration (VPI) to infuse conducting polymers with inorganic metal oxide clusters that together form a photocatalytic material. While vapor infiltration has previously been used to electrically dope conjugated polymers, this is the first time, to our knowledge, that the resultant hybrid material has been demonstrated to have photocatalytic properties. The system studied is poly(3-hexylthiophene-2,5-diyl) (P3HT) vapor infiltrated with TiCl<sub>4</sub> and H<sub>2</sub>O to create P3HT-TiO<sub><i>x</i></sub> organic-inorganic hybrid photocatalytic materials. X-ray photoelectron spectroscopy analysis shows that P3HT-TiO<sub><i>x</i></sub> VPI films consist of a partially oxidized P3HT matrix, and the infiltrated titanium inorganic is in a 4+ oxidation state with mostly oxide coordination. Upon visible light illumination, these P3HT-TiO<sub><i>x</i></sub> hybrids degrade methylene blue dye molecules. The P3HT-TiO<sub><i>x</i></sub> hybrids are 4.6× more photocatalytically active than either the P3HT or TiO<sub>2</sub> individually or when sequentially deposited (e.g., P3HT on TiO<sub>2</sub>). On a per surface area basis, these hybrid photocatalysts are comparable or better than other best in class polymer semiconductor photocatalysts. VPI of TiCl<sub>4</sub> + H<sub>2</sub>O into P3HT makes a unique hybrid structure and idealized photocatalyst architecture by creating nanoscale TiO<sub><i>x</i></sub> clusters concentrated toward the surface achieving extremely high catalytic rates. The mechanism for this enhanced photocatalytic rate is understood using photoluminescence spectroscopy, which shows significant quenching of excitons in P3HT-TiO<sub><i>x</i></sub> as compared to neat P3HT, indicating that P3HT acts as a photosensitizer for the TiO<sub><i>x</i></sub> catalyst sites in the hybrid material. This work introduces a new approach to designing and synthesizing organic-inorganic hybrid photocatalytic materials, with expansive opportunities for further exploration and optimization. Materials science ; Titanium oxide ; Titanium ; Oxide ; Phase (matter) ; Chemical engineering ; Infiltration (HVAC) ; Photocatalysis ; Vapor phase ; Inorganic chemistry ; Nanotechnology ; Composite material ; Metallurgy ; Organic chemistry ; Catalysis Conducting polymers and applications ; TiO2 Photocatalysis and Solar Cells ; Advanced Photocatalysis Techniques
Authors: Ilya A. Zavidovskiy | Ilya V. Martynov | Daniil I. Tselikov | Alexander V. Syuy | Anton A. Popov | Sergey M. Novikov | Andrei V. Kabashin | Aleksey V. Arsenin | Gleb Tselikov | Valentyn S. Volkov | Alexey D. Bolshakov
Source: Nanomaterials (article, 2024-12-06)
Field: Materials Science — Materials Chemistry

Leveraging Femtosecond Laser Ablation for Tunable Near-Infrared Optical Properties in MoS2-Gold Nanocomposites Transition metal dichalcogenides (TMDCs), particularly molybdenum disulfide (MoS<sub>2</sub>), have gained significant attention in the field of optoelectronics and photonics due to their unique electronic and optical properties. The integration of TMDCs with plasmonic materials allows to tailor the optical response and offers significant advantages for photonic applications. This study presents a novel approach to synthesize MoS<sub>2</sub>-Au nanocomposites utilizing femtosecond laser ablation in liquid to achieve tunable optical properties in the near-infrared (NIR) region. By adjusting ablation and fragmentation protocols, we successfully synthesize various core-shell and core-shell-satellite nanoparticle composites, such as MoS<sub>2</sub>/MoS<sub>x</sub>O<sub>y</sub>, MoS<sub>x</sub>O<sub>y</sub>/Au, and MoS<sub>2</sub>/MoS<sub>x</sub>O<sub>y</sub>/Au. UV-visible absorption spectroscopy unveils considerable changes in the optical response of the particles depending on the fabrication regime due to structural modifications. Hybrid nanoparticles exhibit enhanced photothermal properties when subjected to NIR-I laser irradiation, demonstrating potential benefits for selective photothermal therapy. Our findings underscore that the engineered nanocomposites not only facilitate green synthesis but also pave the way for tailored therapeutic applications, highlighting their role as promising candidates in the field of nanophotonics and cancer treatment. Femtosecond ; Materials science ; Nanocomposite ; Infrared ; Laser ; Laser ablation ; Ablation ; Optoelectronics ; Mid infrared ; Optics ; Nanotechnology ; Wavelength 2D Materials and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Nonlinear Optical Materials Studies
Authors: Shri Venkatesh Subramani | Jingyao Li | Kok Zhi Lee | Natalie Fisher | Fuzhong Zhang
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

Blending recombinant amyloid silk proteins generates composite fibers with tunable mechanical properties Blending diverse amyloid-silk proteins enables creation of mechanically programmable composite fibers and adjusting the blending ratio provides precise control over fiber mechanical behavior to specifically tailor them for diverse applications. SILK ; Composite number ; Recombinant DNA ; Materials science ; Amyloid (mycology) ; Composite material ; Chemistry ; Biochemistry Silk-based biomaterials and applications ; Advanced Materials and Mechanics ; Biochemical and Structural Characterization
Authors: Qing Zhao | Xinle Tian | Langtao Ren | Yan Su | Qianqian Su
Source: Nanomaterials (article, 2024-06-20)
Field: Materials Science — Materials Chemistry

Understanding of Lanthanide-Doped Core–Shell Structure at the Nanoscale Level The groundbreaking development of lanthanide-doped core-shell nanostructures have successfully achieved precise optical tuning of rare-earth nanocrystals, leading to significant improvements in energy transfer efficiency and facilitating multifunctional integration. Exploring the atomic-level structural, physical, and optical properties of rare-earth core-shell nanocrystals is essential for advancing our understanding of their fundamental principles and driving the development of emerging applications. However, our knowledge of the atomic-level structural details of rare-earth nanocrystal core-shell structures remains limited. This review provides a comprehensive discussion of synthesis strategies, characterization techniques, interfacial ion-mixing phenomena, strain effects, and spectral modulation in core-shell structures of rare-earth-doped nanocrystals. Additionally, we prospectively discuss the challenges encountered in studying the fine structures of rare-earth-doped core-shell nanocrystals, particularly the increasing demand for researchers to integrate interdisciplinary knowledge and utilize high-end precision instruments. Lanthanide ; Nanoscopic scale ; Materials science ; Doping ; Core (optical fiber) ; Shell (structure) ; Nanotechnology ; Chemistry ; Composite material ; Optoelectronics ; Ion ; Organic chemistry Catalytic Processes in Materials Science ; Semiconductor materials and devices
Authors: Heejoon Park | Patrick A. Johnson
Source: Frontiers in Chemical Engineering (article, 2024-10-03)
Field: Materials Science — Biomaterials

The development and evaluation of chitosan-coated enzyme magnetic nanoparticles for cellulose hydrolysis The recycling capability, colloidal and thermal stability of exo-cellulase, endo-cellulase, and β-glucosidases with magnetic particles (MNPs) were evaluated. Co-precipitation and oxidation of Fe(OH) 2 methods were used to fabricate magnetic nanoparticles. Three different enzymes were covalently bound to the surface of MNPs using 3-(aminopropyl) triethoxysilane (APTES) and a common protein crosslinking agent, glutaraldehyde. To evaluate the increase in colloidal dispersion stability, chitosan-coating was applied on MNPs and evaluated through particle settlement tests. The results showed that the chitosan-coated MNPs had 3.7 times higher colloidal dispersion stability than the bare MNPs. X-ray photoelectron spectroscopy (XPS) confirmed each magnetic nanoparticle surface modification step and successful enzyme binding. The optimum bioconjugate ratio in exo-cellulase, endo-cellulase, and β-glucosidases was evaluated, and having a high endo-cellulase bioconjugate in the reaction produced the highest glucose. The bioconjugates showed superior glucose productivity 39.4% at 65°C and 22.2% at 88°C in which the native enzyme is inactivated completely after 5 h of exposure. Recycling stability studies showed approximately 78% of activity was retained after 10 cycles and 32% of activity was retained after 20 cycles. The bioconjugates demonstrated equivalent total product conversions as a single reaction of an equivalent amount of the native enzyme after the 10th cycle this work introduces a novel method for covalently binding individual exo-cellulase, endo-cellulase, and β-glucosidases. These bioconjugates showed superior thermal stability and recyclability. It was also demonstrated that chitosan coating significantly improves the colloidal dispersion stability of bioconjugates. Thus this work validates the use of enzyme-MNP bioconjugates to effectively glucose production and promising technique for eventual continuous biological processes. Chitosan ; Cellulose ; Hydrolysis ; Enzymatic hydrolysis ; Nanoparticle ; Chemistry ; Magnetic nanoparticles ; Enzyme ; Chemical engineering ; Materials science ; Nuclear chemistry ; Organic chemistry ; Nanotechnology ; Engineering Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Nanomaterials for catalytic reactions
Authors: Zhangmeng Liu | Yayao Li | Shuaiqi Yao | Runchao Zhou | Guiting Lin | Yunzhi Fu | Qixin Zhou | Wei Wang | Weijie Chi
Source: Carbon Energy (article, 2024-08-23)
Field: Chemistry — Inorganic Chemistry

Rich electron delocalization structure in carbon nitride inducing radical transfer for high‐performance photocatalytic uranyl reduction Abstract Investigating the activation of the persulfate process through heterogeneous carbonaceous catalysts to expedite the reduction of uranyl ions (U(VI)) is imperative. The primary hurdle involves understanding the transfer and distribution of photogenerated carriers during the reduction process in this intricate system and deciphering the role of activated groups in promoting reduction efficiency. In this study, we strategically regulate the structure of polymeric carbon nitride to promote the N‐doped state, thereby facilitating delocalization electron enrichment. The resulting active sites effectively activate peroxyl disulfate (PDS), generating radicals that expedite the selective reduction of U(VI). This strategic approach mitigates the inherent disadvantage of the short half‐life of free radicals in persulfate‐based advanced oxidation processes. As a consequence of our endeavors and with the simultaneous presence of PDS and hydrogen peroxide, we achieve an exceptional photoreduction efficiency of 100% within a remarkably short period of 20 min. This breakthrough presents a high‐efficiency application with significant potential for addressing the pollution associated with uranyl‐containing wastewater. Our findings not only contribute to the fundamental understanding of AOPs but also offer a practical solution with implications for environmental remediation. Persulfate ; Uranyl ; Chemistry ; Radical ; Electron transfer ; Carbon nitride ; Photocatalysis ; Photochemistry ; Hydrogen peroxide ; Nitride ; Catalysis ; Combinatorial chemistry ; Ion ; Organic chemistry Radioactive element chemistry and processing ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Ilias Sfougkaris | Christos Tsakonas | Anastasios C. Manikas | Maria Giovanna Pastore Carbone | Christos Pavlou | Irene M. N. Groot | Mehdi Saedi | G. J. C. van Baarle | Marc de Voogd | Valentina Rein | Maciej Jankowski | Oleg Konovalov | G. Renaud | Costas Galiotis
Source: Advanced Materials Interfaces (article, 2024-05-15)
Field: Materials Science — Materials Chemistry

Mechanical Integrity and Reinforcement Efficiency of Graphene Grown on Liquid Copper by Chemical Vapor Deposition Abstract Graphene is a perfect 2D crystal of covalently bonded carbon atoms and constitutes the building block for all graphitic structures. Its superior properties make it an attractive material for a variety of technological applications. However, mass production does not meet the initial expectations. Chemical Vapor Deposition (CVD) is currently the only available method for large‐scale automated production, but the produced graphene sheets suffer from structural and morphological defects that degrade considerably the mechanical and other physical properties of synthesized graphene. Recently, the use of liquid metal catalysts (LMCat) has been proposed as an alternative platform for facile and high‐quality synthesis of single‐crystal graphene. Herein, simultaneous Raman spectroscopy combined with mechanical testing is adopted confirming that the reinforcing efficiency of the LMCat graphene is greatly improved. In fact, the effective Young's modulus of LMCat graphene has been found ≈630 GPa, which is significantly higher than the graphene grown on solid Cu substrate due to differences in the morphology of Cu substrate. Overall, this work paves the way for the development of defect‐free graphene of quality comparable to exfoliated flakes, and this will have a major technological impact for many applications. Materials science ; Chemical vapor deposition ; Copper ; Graphene ; Reinforcement ; Chemical engineering ; Nanotechnology ; Deposition (geology) ; Composite material ; Metallurgy Graphene research and applications ; Diamond and Carbon-based Materials Research ; Aluminum Alloys Composites Properties
Authors: Ting‐Hsiang Chiu | Shuying Wu | Yichen Yang | Chen‐Jie Yan | Yi‐Cheun Yeh
Source: Biomacromolecules (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Fabrication of Luminescent Triple-Cross-Linked Gelatin/Alginate Hydrogels through Freezing-Drying-Swelling and Freezing-Thawing Processes Lanthanide-containing luminescent hydrogels have shown potential for sensing and imaging applications. Nonetheless, integrating lanthanide ions or complexes into the polymer matrix often results in the poor stability and mechanical strength of the hydrogels. This work presents an innovative approach to fabricating luminescent hydrogels with three dynamic cross-links: imine bond, boronate ester bond, and metal-ligand coordination. Europium(III) (Eu<sup>3+</sup>) ions are incorporated into a dual-cross-linked matrix composed of phenylboronic acid-polyethylenimine-modified gelatin (PPG) and alginate dialdehyde (ADA) through a combined treatment involving freeze-drying-swelling (FDS) and freeze-thawing (FT) processes. The FDS process facilitates the formation of additional europium-carboxylate cross-links within the polymeric network to enhance its luminescence and stability, while the FT process strengthens the network physically. The impact of the FDS-FT cycle number on the microstructures and properties of PPG/ADA-Eu<sup>3+</sup> hydrogels is thoroughly investigated, and their potential for monitoring bacterial growth and detecting copper(II) ions is also demonstrated. Self-healing hydrogels ; Gelatin ; Europium ; Chemical engineering ; Luminescence ; Chemistry ; Swelling ; Lanthanide ; Materials science ; Polymer ; Polymer chemistry ; Ion ; Organic chemistry ; Composite material Lanthanide and Transition Metal Complexes ; Hydrogels: synthesis, properties, applications ; Nanoplatforms for cancer theranostics
Authors: Magdalena Hudek | Karen Johnston | Karina Kubiak-Ossowska | Valerie A. Ferro | Paul A. Mulheran
Source: The Journal of Physical Chemistry C (article, 2024-12-10)
Field: Materials Science — Biomaterials

Molecular Dynamics Study of Chitosan Adsorption at a Silica Surface Chitosan is a nontoxic biopolymer with many potential biomedical and material applications due to its biodegradability, biocompatibility, and antimicrobial properties. Here, fully atomistic molecular dynamics simulations and enhanced sampling methods have been used to study the adsorption mechanism of chitosan oligomers on a silica surface from an aqueous solution. The free energy of adsorption of chitosan on a silica surface was calculated to be 0.6 kcal mol<sup>-1</sup> per monomer in 0.15 mol L<sup>-1</sup> aqueous solution, which is comparable to <i>k</i> <sub>B</sub> <i>T</i> at room temperature. The loading capacity of chitosan on the silica surface was found to be 0.094 mg m<sup>-2</sup>, and it is dominated by charge compensation. Furthermore, the hydrogen bonding between chitosan and silica was analyzed. The nitrogen and hydroxyl group oxygen chitosan atoms were found to be the main contributors to the hydrogen bonding between chitosan and silica. These findings have the potential to guide the experimental design of chitosan-coated silica nanoparticles for applications such as drug delivery or additives for biopolymer food packaging. Chitosan ; Adsorption ; Biopolymer ; Biocompatibility ; Aqueous solution ; Chemical engineering ; Hydrogen bond ; Materials science ; Nanoparticle ; Monomer ; Molecular dynamics ; Chemistry ; Polymer chemistry ; Polymer ; Nanotechnology ; Organic chemistry ; Molecule ; Composite material ; Computational chemistry Nanocomposite Films for Food Packaging ; Polymer Surface Interaction Studies ; Surfactants and Colloidal Systems
Authors: Shubhadeep Nag | Gili Bisker
Source: Journal of Chemical Theory and Computation (article, 2024-10-04)
Field: Materials Science — Materials Chemistry

Dissipative Self-Assembly of Patchy Particles under Nonequilibrium Drive: A Computational Study Inspired by biology and implemented using nanotechnology, the self-assembly of patchy particles has emerged as a pivotal mechanism for constructing complex structures that mimic natural systems with diverse functionalities. Here, we explore the dissipative self-assembly of patchy particles under nonequilibrium conditions, with the aim of overcoming the constraints imposed by equilibrium assembly. Utilizing extensive Monte Carlo (MC) and Molecular Dynamics (MD) simulations, we provide insight into the effects of external forces that mirror natural and chemical processes on the assembly rates and the stability of the resulting assemblies comprising 8, 10, and 13 patchy particles. Implemented by a favorable bond-promoting drive in MC or a pulsed square wave potential in MD, our simulations reveal the role these external drives play in accelerating assembly kinetics and enhancing structural stability, evidenced by a decrease in the time to first assembly and an increase in the duration the system remains in an assembled state. Through the analysis of an order parameter, entropy production, bond dynamics, and interparticle forces, we unravel the underlying mechanisms driving these advancements. We also validated our key findings by simulating a larger system of 100 patchy particles. Our comprehensive results not only shed light on the impact of external stimuli on self-assembly processes but also open a promising pathway for expanding the application by leveraging patchy particles for novel nanostructures. Non-equilibrium thermodynamics ; Dissipative system ; Dissipative particle dynamics ; Statistical physics ; Computer science ; Nanotechnology ; Physics ; Chemical physics ; Materials science ; Thermodynamics ; Composite material Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Material Dynamics and Properties
Authors: J. Franzen | Lukas F. B. Wilm | Philipp Rotering | Klaus Wurst | Michael Seidl | Fabian Dielmann
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Electron-rich pyridines with <i>para</i>-N-heterocyclic imine substituents: ligand properties and coordination to CO<sub>2</sub>, SO<sub>2</sub>, BCl<sub>3</sub> and Pd<sup>II</sup> complexes N-heterocyclic imine groups significantly increase the donor strength of pyridines and their propensity to form complexes with Lewis acids. Imine ; Ligand (biochemistry) ; Chemistry ; Coordination complex ; Electron ; Medicinal chemistry ; Crystallography ; Stereochemistry ; Organic chemistry ; Metal ; Physics ; Catalysis Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis ; Coordination Chemistry and Organometallics
Authors: Julian Löffler | Nicolas Kaiser | Daniel Knyszek | Felix Krischer | Mike Jörges | Kai‐Stephan Feichtner | Viktoria H. Gessner
Source: Angewandte Chemie International Edition (article, 2024-06-20)
Field: Chemistry — Organic Chemistry

<i>P,N</i>‐Coordinating Ylide‐Functionalized Phosphines (NYPhos): A Ligand Platform for the Selective Monoarylation of Small Nucleophiles Palladium-catalyzed coupling reactions of small nucleophiles are of great interest, but challenging due to difficulties in selectivity control. Herein, we report the development of a new platform of P,N-ligands consisting of ylide-functionalized phosphines with aminophosphonium groups (NYPhos) to address this challenge. These phosphine ligands are easily accessible in a wide structural diversity with highly modular electronic and steric properties. Based on a family of 14 ligands the selective monoarylation of acetone as well as other challenging ketones and amides was accomplished with record-setting activities even for aryl chlorides at room temperature including late-stage functionalizations of drug molecules. Moreover, ammonia and other small primary amines could be coupled at mild conditions. Isolation and structure analyses of palladium complexes within the catalytic cycle confirmed that the P,N-coordination mode is necessary to achieve the observed selectivities. It also demonstrated the facile adjustability of the N-donor strength, which is beneficial for the targeted design of tailored P,N-ligands for future applications. Nucleophile ; Ligand (biochemistry) ; Chemistry ; Ylide ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Biochemistry ; Catalysis Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis