jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: María del Mar Alonso-Doncel | Elena A. Giner | Daniel de la Calle | Jennifer Cueto | Patricia Horcajada | Rafael A. García‐Muñoz | David P. Serrano
Source: Crystal Growth & Design (article, 2023-06-28)
Field: Chemistry — Inorganic Chemistry

Synthesis of Dendritic ZSM-5 Zeolite through Micellar Templating Controlled by the Amphiphilic Organosilane Chain Length The synthesis of ZSM-5 zeolites by hydrothermal crystallization of protozeolitic nanounits functionalized with amphiphilic organosilanes of different chain length (C<sub><i>n</i></sub>-N(CH<sub>3</sub>)<sub>2</sub>-(CH<sub>2</sub>)<sub>3</sub>-Si-(OCH<sub>3</sub>)<sub>3</sub>, <i>n</i> = 10, 14, 18 and 22) has been investigated. Well-developed dendritic nanoarchitectures were achieved when using C14 and C18 organosilanes, exhibiting a radial and branched pattern of zeolitic nanounits aggregates. In contrast, although C10 and C22 organosilanes led to materials with hierarchical porosity, they lack of dendritic features. These differences have been linked to the formation of an amorphous mesophase at the gel preparation stage for the C14 and C18 samples, in which the surfactant micelles are covalently connected with the protozeolitic nanounits through siloxane bonds. The presence of the dendritic nanostructure positively impacts both the textural and catalytic properties of ZSM-5 zeolite. Thus, ZSM-5 (C14) and ZSM-5 (C18) samples exhibit the largest contribution of mesoporosity in terms of both surface area and pore volume. On the other hand, when tested as catalysts in the aldol condensation of furfural with cyclopentanone, which is an interesting reaction for the production of sustainable jet fuels, the highest catalytic activity is attained over the dendritic ZSM-5 materials due to their remarkable accessibility and balanced Brønsted/Lewis acidity. ZSM-5 ; Catalysis ; Mesophase ; Siloxane ; Zeolite ; Chemical engineering ; Aldol condensation ; Materials science ; Crystallization ; Furfural ; Amphiphile ; Mesoporous material ; Lewis acids and bases ; Chemistry ; Organic chemistry ; Polymer ; Copolymer Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis and Hydrodesulfurization Studies
Authors: Fei Lin | Maria Voccia | Lukas Odenwald | Inigo Göttker‐Schnetmann | Laura Falivene | Lucia Caporaso | Stefan Mecking
Source: Journal of the American Chemical Society (article, 2023-12-16)
Field: Chemistry — Organic Chemistry

Origin of Suppressed Chain Transfer in Phosphinephenolato Ni(II)-Catalyzed Ethylene Polymerization Recent breakthroughs in the generation of polar-functionalized and more sustainable degradable polyethylenes have been enabled by advanced phosphinephenolato Ni(II) catalysts. A key has been to overcome this type of catalysts' propensity for extensive chain transfer to enable formation of high-molecular-weight polyethylene chains. We elucidate the mechanistic origin of this paradigm shift by a combined experimental and theoretical study. Single-crystal X-ray structural analysis and cyclic voltammetry of a set of six different catalysts with variable electronics and sterics, combined with extensive pressure reactor polymerization studies, suggest that an attractive Ni-aryl interaction of a <i>P</i>-[2-(aryl)phenyl] is responsible for the suppression of chain transfer. This differs from the established picture of steric shielding found for other prominent late transition metal catalysts. Extensive density functional theory studies identify the relevant pathways of chain growth and chain transfer and show how this attractive interaction suppresses chain transfer. Chemistry ; Polymerization ; Steric effects ; Catalysis ; Cyclic voltammetry ; Chain transfer ; Tetrahydrothiophene ; Polyethylene ; Ethylene ; Polymer chemistry ; Photochemistry ; Organic chemistry ; Radical polymerization ; Electrochemistry ; Polymer ; Physical chemistry Organometallic Complex Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Advanced Polymer Synthesis and Characterization
Authors: Solmaz Saghebasl | Hassan Amini | Abbas Nobakht | Sanya Haiaty | Hesam Saghaei Bagheri | Parisa Hasanpour | Morteza Milani | Sepideh Saghati | Ozra Naturi | Mehrdad Farhadi | Reza Rahbarghazi‬
Source: Journal of Nanobiotechnology (article, 2023-09-04)
Field: Materials Science — Biomaterials

Polyurethane-based nanofibrous mat containing porphyrin with photosensitivity and bactericidal properties can promote cutaneous tissue healing in rats The regeneration of cutaneous tissue is one of the most challenging issues in human regenerative medicine. To date, several studies have been done to promote cutaneous tissue healing with minimum side effects. The healing potential of polyurethane (PU)/Poly (caprolactone)-poly (ethylene glycol)-poly (caprolactone) (PCEC)/chitosan (CS) (PCS) nanofibrous mat with cationic photosensitizer meso tetrakis (N-methyl pyridinium-4-yl) porphyrin tetratosylate salt (TMP) was examined. The CS tripolyphosphate nanoparticles (CSNPs) were prepared and loaded by TMP to provide an efficient drug release system (TMPNPs) for delivery of TMP to promote wound healing. In in vitro setting, parameters such as bactericidal effects, cytocompatibility, and hemolytic effects were examined. The healing potential of prepared nanofibrous mats was investigated in a rat model of full-thickness cutaneous injury. PCS/TMP/TMPNPs nanofibers can efficiently release porphyrin in the aqueous phase. The addition of TMPNPs and CS to the PU backbone increased the hydrophilicity, degradation, and reduced mechanical properties. The culture of human fetal foreskin fibroblasts (HFFF2) on PCS/TMP/TMPNPs scaffold led to an increased survival rate and morphological adaptation analyzed by MTT and SEM images. Irradiation with a red laser (635 nm, 3 J/cm<sup>2</sup>) for the 30 s reduced viability of S. aureus and E. Coli bacteria plated on PCS/TMP and PCS/TMP/TMPNPs nanofibrous mats compared to PU/PCEC (PC) and PU/PCEC/CS (PCS) groups, indicating prominent antibacterial effects of PCS/TMP and PCS/TMP/TMPNPs nanofibrous (p < 0.05). Data indicated that PCS/TMP/TMPNPs mat enhanced healing of the full-thickness excisional wound in a rat model by the reduction of inflammatory response and fibrotic changes compared to the PC, and PCS groups (p < 0.05). Immunofluorescence imaging indicated that levels of Desmoglein were increased in rats that received PCS/TMP/TMPNPs compared to the other groups. It is found that a PU-based nanofibrous mat is an appropriate scaffold to accelerate the healing of injured skin. Photosensitizer ; Wound healing ; Ethylene glycol ; Chemistry ; Nuclear chemistry ; Skin repair ; Materials science ; Surgery ; Photochemistry ; Organic chemistry ; Medicine Electrospun Nanofibers in Biomedical Applications ; Laser Applications in Dentistry and Medicine ; Wound Healing and Treatments
Authors: Gleb Ivanushkin | Michiel Dusselier
Source: Chemistry of Materials (article, 2023-06-01)
Field: Chemistry — Inorganic Chemistry

Engineering Lewis Acidity in Zeolite Catalysts by Electrochemical Release of Heteroatoms during Synthesis The creation of heteroatom nodes in zeolite frameworks is a challenging but rewarding pathway to superior materials for numerous catalytic applications. Here, we present a novel method for precise control over heteroatom incorporation by in situ anodic release of a desired metal during hydrothermal zeolite synthesis. The generic character of the technique and the applicability of the new synthesis reactor are shown across 3 zeolite structures crystallized and 4 electrode metals in two pH zones and by offering access to a new mixed-metal zeolite. The timed and voltage-controlled metal release offers a minimized interference between the metal precursor state and critical events in the zeolite's crystallization. A mechanistic study for Sn-MFI revealed the key importance of controlled release: while keeping its concentration lower than in batch, a lot more Sn can be incorporated into the framework. The method grants access to 10× increased framework Lewis acid site densities (vs batch controls) for the most relevant stannosilicates. As a proof, the electro-made materials demonstrate higher productivity than their classic counterparts in lactate catalysis. This innovative approach effectively expands the synthesis space of zeolites. Zeolite ; Heteroatom ; Electrochemistry ; Catalysis ; Lewis acids and bases ; Hydrothermal synthesis ; Crystallization ; Metal ; Chemical engineering ; Anode ; Materials science ; Inorganic chemistry ; Hydrothermal circulation ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Electrode ; Organic chemistry Zeolite Catalysis and Synthesis ; Advancements in Battery Materials ; Polyoxometalates: Synthesis and Applications
Authors: Mohammad Salavati
Source: Journal of Composites Science (article, 2023-11-06)
Field: Materials Science — Biomaterials

Mechanical Properties of α-Chitin and Chitosan Biocomposite: A Molecular Dynamic Study This study investigates the mechanical properties of α-chitin and chitosan biocomposites using molecular dynamics (MD) and stress–strain analyses under uniaxial tensile loading in an aqueous environment. Our models, validated against experimental data, show that α-chitin has a higher directional elastic modulus of 51.76 GPa in the x and 39.76 GPa in the y directions compared to its chitosan biocomposite, with 31.66 GPa and 26.00 GPa in the same directions, demonstrating distinct mechanical behaviors between α-chitin and the biocomposite. The greater mechanical stiffness of α-chitin can be attributed to its highly crystalline molecular structure, offering potential advantages for applications requiring load-bearing capabilities. These findings offer valuable insights for optimizing these materials for specialized applications. Biocomposite ; Chitin ; Chitosan ; Materials science ; Ultimate tensile strength ; Composite material ; Stiffness ; Modulus ; Dynamic mechanical analysis ; Strain (injury) ; Chemical engineering ; Polymer ; Composite number ; Engineering Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; Silk-based biomaterials and applications
Authors: Vishal Kachwal | Samraj Mollick | Jin‐Chong Tan
Source: Advanced Functional Materials (article, 2023-10-27)
Field: Materials Science — Materials Chemistry

Tailored Broad‐Spectrum Emission in Hybrid Aggregation Induced Emission (AIE)‐MOFs: Boosting White Light Efficiency in Electrospun Janus Microfibers Abstract Advances in energy‐efficient lighting and display technologies demand innovative materials with tailored broad‐spectrum emission properties. Hybrid aggregation‐induced emission metal‐organic frameworks (AIE‐MOFs) offer a promising avenue, combining unique characteristics of organic and inorganic components to yield enhanced luminescence efficiency and robust material stability. The study introduces a spectrum of D (donor)‐A (acceptor) type AIE‐active ligands into MOFs, enabling tunable emission across the visible spectrum, thus underscoring the versatility of these hybridized MOF materials. The emission properties of AIE‐MOFs are further harnessed by integrating them into polymer matrices, resulting in high‐performance electrospun fibers with tunable emission. A significant achievement involves the fabrication of Janus‐type white light‐emitting AIE‐MOF fiber composites via side‐by‐side electrospinning, accomplishing a high quantum yield of 58%, which doubled the performance of homogeneous fibers. Complementing the experimental findings, micro‐Raman and nano‐Fourier transform infrared spectroscopy are employed as local spectroscopic probes, affording a deeper understanding of the material properties and the mechanisms contributing to enhance light emission. In the understanding, this study presents an unconventional implementation of hybrid AIE‐MOFs in Janus‐type structures for white light emission. It significantly improves the efficiency of white light sources in optoelectronics, charting a promising direction for future research in the emergent AIE‐MOF field. Materials science ; Microfiber ; Nanotechnology ; Electrospinning ; Photonics ; Light emission ; Raman spectroscopy ; Luminescence ; Janus ; Optoelectronics ; Polymer ; Optics ; Composite material Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Nanoplatforms for cancer theranostics
Authors: Isabel Wen Badon | Jun‐Pil Jee | Temmy Pegarro Vales | Chanwoo Kim | Seungbin Lee | Jaesung Yang | Siyu Yang | Hojoong Kim
Source: Pharmaceutics (article, 2023-05-16)
Field: Materials Science — Materials Chemistry

Cationic BODIPY Photosensitizers for Mitochondrion-Targeted Fluorescence Cell-Imaging and Photodynamic Therapy The straightforward synthesis of three cationic boron-dipyrromethene (BODIPY) derivatives and their mitochondria-targeting and photodynamic therapeutic (PDT) capabilities are reported. Two cancer cell lines (HeLa and MCF-7) were used to investigate the PDT activity of the dyes. Compared to their non-halogenated counterparts, halogenated BODIPY dyes exhibit lower fluorescence quantum yields and enable the efficient production of singlet oxygen species. Following LED light irradiation at 520 nm, the synthesized dyes displayed good PDT capabilities against the treated cancer cell lines, with low cytotoxicity in the dark. In addition, functionalization of the BODIPY backbone with a cationic ammonium moiety enhanced the hydrophilicity of the synthesized dyes and, consequently, their uptake by the cells. The results presented here collectively demonstrate the potential of cationic BODIPY-based dyes as therapeutic drugs for anticancer photodynamic therapy. BODIPY ; Photodynamic therapy ; Singlet oxygen ; HeLa ; Cationic polymerization ; Chemistry ; Moiety ; Fluorophore ; Photochemistry ; Reactive oxygen species ; Fluorescence ; Cytotoxicity ; Cancer cell ; Combinatorial chemistry ; Cell ; Cancer ; Oxygen ; Stereochemistry ; Biochemistry ; Organic chemistry ; In vitro ; Biology Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Anahita Khojastegi | Ahmadreza Khosropour | Saeed Amirjalayer | Imann Mosleh | Alireza Abbaspourrad
Source: Advanced Functional Materials (article, 2023-12-02)
Field: Materials Science — Materials Chemistry

Modulating Narrow Bandgap in a Diacetylene Functionalized Woven Covalent Organic Framework as a Visible Light Responsive Photocatalyst Woven covalent organic frameworks (COF) possess three dimensional frameworks with spatially isolated Cu(I) centers and have promising optoelectronic properties because of metal to ligand charge transfer (MLCT). However, despite their potential, woven COFs have not yet been investigated as photocatalysts. In this study, we developed a new woven COF, Cu-PhenBDA-COF, functionalized with diacetylene bonds. Cu-PhenBDA-COF was fully characterized, and the optoelectronic and photocatalytic properties were compared to previously reported Cu-COF-505. The diacetylene bonds of the linker positively impacted the optoelectronic properties of Cu-PhenBDA-COF and resulted in a narrower band gap and better charge separation efficiency. When the Cu(I) center was removed from both woven COFs, the absorption edge was blue shifted, resulting in a wider band gap, and there was a considerable decrease in the charge separation efficiency, underscoring the pivotal role of MLCT. This trend was reflected in the photocatalytic activity of the woven COFs toward the degradation of sulfamethoxazole in water, where the highest reaction rate constant (<i>k</i> <sub><i>app</i></sub> ) was recorded for the metallated diacetylene functionalized woven COF, Cu-PhenBDA-COF. Materials science ; Diacetylene ; Photocatalysis ; Covalent bond ; Visible spectrum ; Photochemistry ; Band gap ; Covalent organic framework ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Catalysis ; Organic chemistry ; Composite material ; Polymer ; Polymerization Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yiyi Deng | Anaïs Frezel | Fabian Mehner | Peter Friedel | Jens Gaitzsch
Source: Polymer Chemistry (article, 2023-01-01)
Field: Materials Science — Biomaterials

Amine-bearing cyclic ketene acetals for pH-responsive and degradable polyesters through radical ring-opening polymerisation A series of previously unreported amine-bearing cyclic ketene acetals (CKAs) furnished with different alkyl-substituents were prepared and polymerised into pH-responsive polyesters. Ketene ; Chemistry ; Polyester ; Amine gas treating ; Ring (chemistry) ; Polymerization ; Polymer chemistry ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods
Authors: Theodore A. Gazis | Ashleigh J. Cartlidge | Peter D. Matthews
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Colloidal III–V quantum dots: a synthetic perspective III–V QDs are high performing materials, however, their exacting synthesis is a major hurdle hampering widespread adoption. We have compiled the disparate routes to III–V QDs and concisely present them, along with our perspectives for the field. Perspective (graphical) ; Quantum dot ; Materials science ; Nanotechnology ; Field (mathematics) ; Colloid ; Engineering physics ; Computer science ; Physics ; Chemical engineering ; Engineering ; Artificial intelligence Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Copper-based nanomaterials and applications
Authors: Buu Q. Pham | Melisa Alkan | Mark S. Gordon
Source: Journal of Chemical Theory and Computation (article, 2023-04-03)
Field: Chemistry — Spectroscopy

Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions A framework to offload four-index two-electron repulsion integrals to graphical processing units (GPUs) using OpenMP is discussed. The method has been applied to the Fock build for low angular momentum s and p functions in both the restricted Hartree-Fock (RHF) and in the effective fragment molecular orbital (EFMO) framework. Benchmark calculations for the GPU code for the pure RHF method show an increasing speedup relative to the existing OpenMP CPU code in GAMESS from 1.04 to 52× for clusters of 70-569 water molecules. The parallel efficiency on 24 NVIDIA V100 GPU boards also increases when increasing the system size: from 75 to 94% for water clusters that contain 303-1120 molecules. In the EFMO framework, the GPU Fock build shows a high linear scalability up to 4608 V100s with a parallel efficiency of 96% for calculations on a solvated mesoporous silica nanoparticle system with ∼67,000 basis functions. Porting ; Computer science ; Interface (matter) ; Fragmentation (computing) ; Parallel computing ; Momentum (technical analysis) ; Graphical user interface ; Software ; Computational science ; Application programming interface ; Computer architecture ; Operating system Advanced NMR Techniques and Applications ; Advanced Chemical Physics Studies ; Lanthanide and Transition Metal Complexes
Authors: Nicolò Manfredini | Gianmaria Gardoni | Mattia Sponchioni | Davide Moscatelli
Source: European Polymer Journal (review, 2023-09-09)
Field: Chemistry — Organic Chemistry

Thermo-responsive polymers as surface active compounds: A review The great versatility and controllable properties that characterize polymeric materials allowed their spreading to many different areas. In the last years, this outstanding adaptability was even amplified by the introduction of smart polymers, i.e. materials able to sharply and often reversibly change their physico-chemical properties in response to external stimuli. In particular, the possibility of applying thermal stimuli in a controlled and simple way, coupled with the natural occurrence of thermal gradients, made thermo-responsive polymers particularly appealing, as they allowed to conceive applications that were not even imaginable for traditional materials. In this review we discuss the great potentialities of thermo-responsive polymers when used to functionalize a target surface or interface. The discussion will cover significant areas of interest where this class of materials has been employed, including cell culture, chromatography, colloidal stabilization and enhanced oil recovery. Many examples from the literature are reported in order to present the state of the art, the main advantages of this technology over conventional materials and the expected future developments. Moreover, some successful examples underlying the innovative functionalities achievable by these active surfaces are presented. Nanotechnology ; Polymer ; Natural polymers ; Materials science ; Adaptability ; Biochemical engineering ; Engineering ; Composite material Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications
Authors: Daniel Chavarria | Anabela Borges | Sofia Benfeito | Lisa Sequeira | Marta Osório Ribeiro | Catarina Oliveira | Fernanda Borges | Manuel Simões | Fernando Cagide
Source: Journal of Advanced Research (article, 2023-02-21)
Field: Chemistry — Organic Chemistry

Phytochemicals and quaternary phosphonium ionic liquids: Connecting the dots to develop a new class of antimicrobial agents Collectively, these studies demonstrate the potential of phytochemical-based TPP<sup>+</sup> conjugates as a new class of antibiotics. Antimicrobial ; Acinetobacter baumannii ; Phytochemical ; Antibacterial activity ; Microbiology ; Candida albicans ; Bacteria ; Chemistry ; Cryptococcus neoformans ; Staphylococcus aureus ; Biology ; Pseudomonas aeruginosa ; Biochemistry Antimicrobial agents and applications ; Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities