jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Magda A. Akl | Amira M. Kamel | M.A. Abd El‐Ghaffar
Source: BMC Chemistry (article, 2023-02-13)
Field: Materials Science — Biomaterials

Biodegradable functionalized magnetite nanoparticles as binary-targeting carrier for breast carcinoma In this study, Superparamagnetic magnetite nanoparticles (SPMNPs) are used in a new way as direct nanocarrier for Doxorubicin hydrochloride (DOX) via the functionalization of their surface with tri-sodium citrate through ligand exchange to conjugate DOX with imine bond to form tri-sodium citrate functionalized magnetite loaded DOX nanoparticles (DOX/Cit-MNPs). The DOX/Cit-MNPs were coated with chitosan to form chitosan coated citrate functionalized magnetite loaded DOX nanoparticles (Cs/DOX/Cit-MNPs) to offer biodegradability and pH-sensitive drug release features. The Fourier transform infrared spectroscopy (FTIR) analysis confirmed functionalization of SPMNPs, DOX-conjugation, and chitosan coating. The trans electron microscopy (TEM) show spherical nanostructures with average size 40 nm for coated nanocarriers. The saturation magnetization value of carrier was 59 emu/g.The in-vitro release of DOX from the chitosan coated tri-sodium citrate functionalized magnetite loaded DOX nanoparticles (Cs/DOX/Cit-MNPs) was studied to be 75% at pH 5.5 and 28.6% at pH 7.4 which proves the pH sensitivity of encapsulated Cs/DOX/Cit-MNPs. The effect of Cs/DOX/Cit-MNPs toward Human Breast Cancer Cell lines (MCF7) was studied and found to be 76% without magnet and 98% with external magnet after 72 h. With increasing DOX concentration and treatment time, the cell inhibition (IR%) of DOX solution and Cs/DOX-Cit-MNPs suspension to all cells is increased. Cs/DOX/Cit-MNPs showed sustained release and good inhibition to cancer cells and offer a protective mode for normal cells (WISH) compared to the free DOX. Chitosan ; Nanocarriers ; Nuclear chemistry ; Surface modification ; Nanoparticle ; Magnetic nanoparticles ; Chemistry ; Fourier transform infrared spectroscopy ; Doxorubicin Hydrochloride ; Superparamagnetism ; Sodium citrate ; Materials science ; Chemical engineering ; Nanotechnology ; Doxorubicin ; Organic chemistry ; Magnetization Nanoparticle-Based Drug Delivery ; Magnetic Properties and Synthesis of Ferrites ; Graphene and Nanomaterials Applications
Authors: Bankala Krishnarjuna | Gaurav Sharma | Sang‐Choul Im | Richard J. Auchus | G.M. Anantharamaiah | Ayyalusamy Ramamoorthy
Source: Journal of Colloid and Interface Science (article, 2023-09-29)
Field: Materials Science — Biomaterials

Characterization of nanodisc-forming peptides for membrane protein studies Nanodisc ; Peptide ; Chemistry ; Membrane protein ; Peripheral membrane protein ; Membrane ; Lipid bilayer ; Biochemistry ; Biophysics ; Integral membrane protein ; Membrane biology ; Biology Supramolecular Self-Assembly in Materials ; ATP Synthase and ATPases Research ; Advanced biosensing and bioanalysis techniques
Authors: Philipp Gutfreund | C. Higy | Giovanna Fragneto | Michel Tschopp | Olivier Félix | Gero Decher
Source: Nature Communications (article, 2023-07-10)
Field: Materials Science — Surfaces, Coatings and Films

Molecular conformation of polyelectrolytes inside Layer-by-Layer assembled films Among all methods available for the preparation of multifunctional nanostructured composite materials with remarkable functional properties, Layer-by-Layer (LbL) assembly is currently one of the most widely used techniques due to its environmental friendliness, its ease of use and its versatility in combining a plethora of available colloids and macromolecules into finely tuned multicomponent architectures with nanometer scale control. Despite the importance of these systems in emerging technologies, their nanoscopic 3D structure, and thus the ability to predict and understand the device performance, is still largely unknown. In this article, we use neutron scattering to determine the average conformation of individual deuterated polyelectrolyte chains inside LbL assembled films. In particular, we determine that in LbL-films composed of poly(sodium 4-styrenesulfonate) (PSS) and poly(allylamine hydrochloride) (PAH) multilayers prepared from 2 M sodium chloride solutions the PSS chains exhibit a flattened coil conformation with an asymmetry factor of around seven. Albeit this highly non-equilibrium state of the polymer chain, its density profiles follow Gaussian distributions occupying roughly the same volume as in the bulk complex. Polyelectrolyte ; Layer by layer ; Polymer ; Materials science ; Allylamine ; Nanotechnology ; Nanoscopic scale ; Neutron scattering ; Molar mass ; Nanometre ; Macromolecule ; Layer (electronics) ; Chemical engineering ; Chemistry ; Scattering ; Physics ; Composite material Polymer Surface Interaction Studies ; Molecular Junctions and Nanostructures ; Dendrimers and Hyperbranched Polymers
Authors: Yongchan Fan | Xiang Zhang | Mengmeng Zhang | Xinru Yue | Wei Du | Haibing Xia
Source: Chemical Engineering Journal (article, 2023-06-19)
Field: Materials Science — Materials Chemistry

Realization of Au81Pd2Pt9-S8B4.6A3.4 aerogels as superior catalysts toward HER and ORR by synergism of coarse and fine tuning d-band center of Pt Catalysis ; Chemical engineering ; Chemistry ; Materials science ; Realization (probability) ; Nanotechnology ; Nuclear chemistry ; Organic chemistry ; Engineering Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Pratikkumar Lakhani | Darshil Chodvadiya | Prafulla K. Jha | Vivek K. Gupta | Damian Trzybiński | Krzysztof Woźniak | Krzysztof J. Kurzydłowski | U. K. Goutam | Himanshu Srivastava | Chetan K. Modi
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

DFT stimulation and experimental insights of chiral Cu(<scp>ii</scp>)–salen scaffold within the pocket of MWW-zeolite and its catalytic study A Cu(II)-salen complex encapsulated in MWW-framework as an efficient chiral organocatalyst was developed for the synthesis of 3,4-dihydropyrimidin-2-(1<i>H</i>)-one (DHPMs) derivatives <i>via</i> an asymmetric pathway. In order to confirm its structural properties, single-crystal X-ray diffraction, powder XRD, BET, XPS, FE-SEM, EDX, UV-Vis, and FTIR spectra were used. Using computer-assisted DFT calculations, the Cu(II)-salen complex has been fine-tuned to fit into the pocket of the porous MWW support while keeping its chirality. This organocatalyst was shown to be a potent catalyst for the formation of the desired DHPMs product under short reaction times. Furthermore, this green protocol allows rapid and simple isolation of active MWW-trapped Cu(II)-salen scaffolds and its reusability in at least five consecutive runs without losing much of its activity. Chemistry ; Catalysis ; Reusability ; X-ray photoelectron spectroscopy ; Single crystal ; Chirality (physics) ; Enantiomer ; Heterogeneous catalysis ; Enantioselective synthesis ; Fourier transform infrared spectroscopy ; Combinatorial chemistry ; Polymer chemistry ; Crystallography ; Chemical engineering ; Stereochemistry ; Organic chemistry Multicomponent Synthesis of Heterocycles ; Microwave-Assisted Synthesis and Applications ; Synthesis and biological activity
Authors: Tamanna Islam | Md. Mahedi Hasan | Subrata Sarker | A. J. Saleh Ahammad
Source: ACS Omega (article, 2023-04-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Intrinsic Properties of GO/RGO Bilayer Electrodes Dictate Their Inter-/Intralayer Intractability to Modulate Their Capacitance Performance The demand for high-capacity energy storage along with high power output and faster charging has made supercapacitors a key area of energy research. The charge storage capacity of capacitors is largely dependent on the electrode materials utilized. To that end, graphene oxide (GO) and reduced GO (RGO) have been extensively employed for preparing supercapacitors. However, to date, no study has reported utilizing a GO/RGO bilayer electrode material for supercapacitor application. Herein, we report the synthesis of GO/RGO bilayer electrodes on fluorine-doped tin oxide (FTO) conducting substrates with four different combinations, namely, RGO-RGO, RGO-GO, GO-RGO, and GO-GO. Electrochemical capacitance analysis based on a symmetrical electrode configuration revealed that FTO-GO-RGO electrodes had the best areal capacitance performance. However, the highest specific areal capacitance (27.85 mF/cm<sup>2</sup>) for both symmetric/asymmetric configurations was achieved with FTO-GO-RGO as the anode and FTO-GO-GO as the cathode. The heterogeneous capacitance performance of the GO/RGO bilayer systems was analyzed based on structural characterization and computational simulation methods. Based on our analysis, we identified that inter-/intralayer molecular interaction of the GO/RGO bilayer sheets through the confinement pressure effect might have prompted their unique physicochemical properties. This work highlights the importance of probing multilayer GO/RGO electrode fabrication methods for preparation of high-capacity supercapacitors through fine-tuning their structural and molecular properties. Supercapacitor ; Capacitance ; Materials science ; Graphene ; Nanotechnology ; Electrode ; Anode ; Oxide ; Tin oxide ; Bilayer ; Energy storage ; Optoelectronics ; Doping ; Chemistry ; Membrane ; Power (physics) Supercapacitor Materials and Fabrication ; Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Vladimir Lucian Ene | Valentin Lupu | Claudiu Vasile Condor | Roxana Elena Pătru | Luminița Hrib | L. Amarande | Adrian Ionuț Nicoară | L. Pintilie | Adelina‐Carmen Ianculescu
Source: Nanomaterials (article, 2023-11-12)
Field: Materials Science — Materials Chemistry

Influence of Grain Size on Dielectric Behavior in Lead-Free 0.5 Ba(Zr0.2Ti0.8)O3–0.5 (Ba0.7Ca0.3)TiO3 Ceramics Fine-tuning of grain sizes can significantly influence the interaction between different dielectric phenomena, allowing the development of materials with tailored dielectric resistivity. By virtue of various synthesis mechanisms, a pathway to manipulate grain sizes and, consequently, tune the material's dielectric response is revealed. Understanding these intricate relationships between granulation and dielectric properties can pave the way for designing and optimizing materials for specific applications where tailored dielectric responses are sought. The experimental part involved the fabrication of dense BCT-BZT ceramics with different grain sizes by varying the synthesis (conventional solid-state reaction route and sol-gel) and consolidation methods. Both consolidation methods produced well-crystallized specimens, with Ba<sub>0.85</sub>Ca<sub>0.15</sub>O<sub>3</sub>Ti<sub>0.9</sub>Zr<sub>0.1</sub> (BCTZ) perovskite as the major phase. Conventional sintering resulted in microstructured and submicron-structured BCT-BZT ceramics, with average grain sizes of 2.35 μm for the solid-state sample and 0.91 μm for the sol-gel synthesized ceramic. However, spark plasma sintering produced a nanocrystalline specimen with an average grain size of 67.5 nm. As the grain size decreases, there is a noticeable decrease in the maximum permittivity, a significant reduction in dielectric losses, and a shifting of the Curie temperature towards lower values. Materials science ; Grain size ; Dielectric ; Nanocrystalline material ; Ceramic ; Sintering ; Composite material ; Grain boundary ; Curie temperature ; Sol-gel ; Spark plasma sintering ; Nanotechnology ; Microstructure ; Optoelectronics ; Condensed matter physics Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Dielectric properties of ceramics
Authors: Roman Gulyaev | Oleg Semyonov | Georgy V. Mamontov | A. A. Ivanov | Daniil M. Ivanov | Minjun Kim | Václav Švorčı́k | Giuseppe Resnati | Ting Liao | Ziqi Sun | Yusuke Yamauchi | Павел С. Постников | Olga Guselnikova
Source: ACS Materials Letters (article, 2023-04-03)
Field: Chemistry — Inorganic Chemistry

Weak Bonds, Strong Effects: Enhancing the Separation Performance of UiO-66 toward Chlorobenzenes via Halogen Bonding Halogen bonding (HaB) is a weak interaction that assists in the recognition of nucleophilic molecules. However, HaB elements are currently under-investigated as a part of functional materials in separation science. Herein, we develop a novel approach for introducing HaB elements into UiO-66 to fine-tune the adsorption properties toward chlorobenzenes (CBs). A series of UiO-66 containing various contents of 2-iodoterephtalic acid (I-TA) (0%, 33%, 50%, 67%, and 100%) was prepared, characterized, and applied for the selective removal of CB contaminants from nonchlorinated aromatic analogues that cannot be separated by common distillation. Investigation of the structure–property relationship revealed that the highest adsorption capacity was achieved in the case of UiO-66 loaded with 50% I-TA (UiO-66-Iopt), and this was attributed to the balance between the number of HaB elements and the surface area of the UiO-66 structure. According to density functional theory calculations, the formation of a conjugate between dichlorobenzene and UiO-66-Iopt was more energetically favorable (up to 1.7 kcal/mol) than that of the corresponding conjugate with UiO-66. The formation of HaBs was experimentally verified by UV–vis, Raman, and X-ray photoelectron spectroscopies. To obtain functional materials for separation applications, waste polyethylene terephthalate (PET) was used as a support and feedstock for the surface-assisted growth of UiO-66-Iopt. The as-prepared PET@UiO-66-Iopt exhibited a close-to-perfect selectivity and reusability for the separation of a wide range of CBs from nonchlorinated aromatic analogues. Chlorobenzene ; Adsorption ; Chemistry ; Nucleophile ; Molecule ; Density functional theory ; Conjugate ; Combinatorial chemistry ; Organic chemistry ; Computational chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Chemical Synthesis and Characterization
Authors: Shih-Chieh Yen | Jen‐Shyang Ni | Yung‐Chung Chen
Source: European Polymer Journal (article, 2023-02-06)
Field: Chemistry — Organic Chemistry

Triphenylamine-functionalized chalcones as one-component type II visible-light-absorbing photoinitiators for free radical photopolymerization TMPTA ; Photopolymer ; Photoinitiator ; Triphenylamine ; Photochemistry ; Materials science ; Chemistry ; Polymer chemistry ; Polymerization ; Organic chemistry ; Polymer ; Monomer Photopolymerization techniques and applications ; Dental materials and restorations ; Advanced Polymer Synthesis and Characterization
Authors: Nguyen Thanh Trung | Pham Quoc Nhien | Tu Thi Kim Cuc | Chia‐Hua Wu | Bùi Thị Bửu Huê | Judy I. Wu | Yaw‐Kuen Li | Hong‐Cheu Lin
Source: ACS Applied Materials & Interfaces (article, 2023-03-17)
Field: Materials Science — Materials Chemistry

Controllable Aggregation-Induced Emission and Förster Resonance Energy Transfer Behaviors of Bistable [<i>c</i>2] Daisy Chain Rotaxanes for White-Light Emission and Temperature-Sensing Applications Bistable [<i>c</i>2] daisy chain rotaxanes with respective extended and contracted forms of <b>[</b><i>c</i>2<b>]A</b> and <b>[</b><i>c</i>2<b>]B</b> containing a blue-emissive anthracene (<b>AN</b>) donor and orange-emissive indandione-carbazole (<b>IC</b>) acceptor were successfully synthesized via click reaction. Tunable-emission bistable [<i>c</i>2] daisy chain rotaxanes with fluorescence changes from blue to orange, including bright-white-light emissions, could be modulated by the aggregation-induced emission (AIE) characteristics and Förster resonance energy transfer (FRET) processes through altering water fractions and shuttling processes (i.e., acid/base controls). Accordingly, as a result of excellent fine-tuning AIE (at 60% water content of H<sub>2</sub>O/THF) and FRET (with a compatible energy transfer of <i>E</i><sub>FRET</sub> = 33.2%) behaviors after the shuttling process (by adding base), the brightest white-light emission at CIE (0.31, 0.37) with a quantum yield of Φ = 15.64% was obtained in contracted <b>[</b><i>c</i>2<b>]B</b> with good control of molecular shuttling to possess higher photoluminescence (PL) quantum yields and better energy transfer efficiencies (i.e., the manipulation of reduced PET and enhanced FRET processes) due to their intramolecular aggregations of blue <b>AN</b> donors and orange <b>IC</b> acceptors with a proper water content of 60% H<sub>2</sub>O. Furthermore, dynamic light-scattering (DLS) and time-resolved photoluminescence (TRPL) measurements, along with theoretical calculations, were utilized to investigate and confirm AIE and FRET phenomena of bistable [<i>c</i>2] daisy chain rotaxanes. Especially, both bistable [<i>c</i>2] daisy chain rotaxanes <b>[</b><i>c</i>2<b>]A</b> and <b>[</b><i>c</i>2<b>]B</b> and noninterlocked monomer <b>M</b> could be exploited for the applications of ratiometric fluorescence temperature sensing due to the temperature effects on the AIE and FRET features. Based on these desirable bistable [<i>c</i>2] daisy chain rotaxane structures, this work provides a potential strategy for the future applications of tunable multicolor emission and ratiometric fluorescence temperature-sensing materials. Förster resonance energy transfer ; Bistability ; Materials science ; Photoluminescence ; Photochemistry ; Fluorescence ; Quantum yield ; Acceptor ; Daisy chain ; Optoelectronics ; Chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection
Authors: M. Ijaz Khan | Muhammad Ikram | Ali Haider | Anwar Ul‐Hamid | Hameed Ullah | Iram Shahzadi | Sherdil Khan | Mohammed Benali Kanoun | Souraya Goumri‐Said | F. Medina | Walid Nabgan
Source: Frontiers in Environmental Science (article, 2023-05-22)
Field: Materials Science — Materials Chemistry

Experimental and DFT study of GO-decorated CaO quantum dots for catalytic dye degradation and bactericidal potential This research lays the groundwork for preparing graphene oxide (GO)-doped CaO nanocomposites for efficient antibacterial potential and dye degradation. The study aimed to reduce the recombination rate of the electron hole (e − /h + ) of CaO and improve charge transfer. This issue can be minimized by doping high-surface area GO into CaO quantum dots (QDs). Herein, the one-pot co-precipitation technique has prepared various concentrations (1, 3, and 5 wt%) of GO-doped CaO. Characterization techniques were used to investigate optical, elemental analysis, microstructural, functional, and morphological properties. The addition of GO into QDs showed excellent catalytic activity (CA) to control sample CaO against methylene blue (MB) in basic and acidic media compared to the neutral media. The synergistic effect of morphological alternation attributed to an increase in the mechanism of CA upon doping. Various concentrations of GO to QDs promised remarkable bactericidal potency against Escherichia coli . Quantum dot ; Graphene ; Doping ; Oxide ; Precipitation ; Materials science ; Chemical engineering ; Degradation (telecommunications) ; Nanotechnology ; Methylene blue ; Nanoparticle ; Catalysis ; Chemistry ; Photocatalysis ; Optoelectronics ; Organic chemistry Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Nanoparticles: synthesis and applications
Authors: Jin‐Jiang Zhang | Kun Liu | Yao Xiao | Xiuling Yu | Li Huang | Hong‐Jun Gao | Ji Ma | Xinliang Feng
Source: Angewandte Chemie International Edition (article, 2023-08-19)
Field: Materials Science — Materials Chemistry

Precision Graphene Nanoribbon Heterojunctions by Chain‐Growth Polymerization Graphene nanoribbons (GNRs) are considered promising candidates for next-generation nanoelectronics. In particular, GNR heterojunctions have received considerable attention due to their exotic topological electronic phases at the heterointerface. However, strategies for their precision synthesis remain at a nascent stage. Here, we report a novel chain-growth polymerization strategy that allows for constructing GNR heterojunction with N=9 armchair and chevron GNRs segments (9-AGNR/cGNR). The synthesis involves a controlled Suzuki-Miyaura catalyst-transfer polymerization (SCTP) between 2-(6'-bromo-4,4''-ditetradecyl-[1,1':2',1''-terphenyl]-3'-yl) boronic ester (M1) and 2-(7-bromo-9,12-diphenyl-10,11-bis(4-tetradecylphenyl)-triphenylene-2-yl) boronic ester (M2), followed by the Scholl reaction of the obtained block copolymer (poly-M1/M2) with controlled M<sub>n</sub> (18 kDa) and narrow Đ (1.45). NMR and SEC analysis of poly-M1/M2 confirm the successful block copolymerization. The solution-mediated cyclodehydrogenation of poly-M1/M2 toward 9-AGNR/cGNR is unambiguously validated by FT-IR, Raman, and UV/Vis spectroscopies. Moreover, we also demonstrate the on-surface formation of pristine 9-AGNR/cGNR from the unsubstituted copolymer precursor, which is unambiguously characterized by scanning tunneling microscopy (STM). Polymerization ; Copolymer ; Graphene ; Materials science ; Raman spectroscopy ; Heterojunction ; Nanoelectronics ; Polymer chemistry ; Polydiacetylenes ; Triphenylene ; Scanning tunneling microscope ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Polymer ; Liquid crystal Graphene research and applications ; Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications
Authors: Jonathan Trouvé | Purushothaman Rajeshwaran | Michele Tomasini | Antoine Perennes | Thierry Roisnel | Albert Poater | Rafael Gramage‐Doria
Source: ACS Catalysis (article, 2023-05-24)
Field: Chemistry — Organic Chemistry

Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights Selective iridium-catalyzed C–H bond borylations of unbiased or directing-group-free substrates typically occur under long reaction times and mild temperatures in order to avoid unselective processes including catalyst deactivation. Herein, we describe a supramolecular approach that enables the C–H bond borylation of challenging pyiridines and imidazoles in very short reaction times (up to 2 h) with a negligible incubation period for catalyst activation. The catalyst is based on a highly rigid zinc–porphyrin substrate-recognition site in the secondary coordination sphere and a triazolopyridine chelating fragment attached to the first coordination sphere at iridium. The borylation occurs at the C–H bond from the substrate located at four chemical bonds apart from the molecular recognition site with the selectivity being exclusively imposed by the distance between the active site and the molecular recognition site regardless of the nature of the N,N-chelating fragment coordinating to iridium as further supported by density functional theory (DFT) calculations. Additional studies (control experiments, nuclear magnetic resonance, and single-crystal X-ray diffraction) unraveled key catalyst deactivation pathways in which up to three different partners (water, methoxide ligands from the iridium precursor, and the triazolopyridine fragment) compete with the N-heterocycle substrate for binding to the molecular recognition site of the supramolecular catalyst. This fundamental understanding made possible the identification of a supramolecular catalyst featuring a 4-methyl substitution pattern in the first coordination sphere at iridium that provides a suitable balance of steric and electronic effects in both primary and secondary coordination spheres, thereby bypassing the manifold catalyst deactivation pathways. DFT calculations further indicated the importance of noncovalent interactions beyond the molecular recognition site on the stabilization of the different intermediates and transition sates. Borylation ; Supramolecular chemistry ; Iridium ; Chemistry ; Coordination sphere ; Catalysis ; Steric effects ; Combinatorial chemistry ; Photochemistry ; Stereochemistry ; Crystallography ; Crystal structure ; Organic chemistry ; Aryl Catalytic C–H Functionalization Methods ; Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions