jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Koush Koush
Source: Revista Medico-Chirurgicala (article, 2024-09-18)
Field: Materials Science — Biomaterials

Design, characterization and biocompatibility evaluation of polymeric networks as carriers for Indomethacin modified release Pharmaceutical nanotechnology's progression expands drug versatility, utilizing carrier systems to efficiently deliver active ingredients to targeted tissues for controlled r elease within effective concentrations.Integrating nonsteroidal anti -inflammatory drugs (NSAIDs) into nano-systems holds potential for enhancing pharmacokinetic properties and diminishing adverse effects.Aim: Our study concentrated on formulating nanoparticles embedding indomethacin (IND), characterizing them, exploring drug release dynamics, and assessing their biocompatibility in rats.Materials and methods: IND was loaded within copolymeric networks comprising poly(2-hydroxyethyl methacrylate-co-3,9-divinyl-2,4,8,10tetraoxaspiro [5.5]-undecane) and poly(aspartic acid) (PAS) as a protective colloid, employing a dispersion polymerization approach.Fourier transform infrared spectroscopy (FT -IR) characterized the copolymeric matrices, and spectrophotometric analysis via dissolution method evaluated in vitro IND release.In vivo biocompatibility was gauged by monitoring hematological, biochemical, and immune parameters in rats.Results: Our developed nanosystems effectively loaded IND within polymeric matrices.The kinetics of IND release were influenced by copolymer composition, with lower comonomer concentrations extending release duration.The investigated copolymer networks incorporating IND did not elicit signi ficant hematological, biochemical, or immune changes when administered to rats.Conclusions: the studied polymer samples exhibited promising in vivo biocompatibility, positioning them as potential candidates for IND modified-release systems with prospective biomedical applications. Biocompatibility ; Characterization (materials science) ; Materials science ; Biomedical engineering ; Chemistry ; Nanotechnology ; Engineering biodegradable polymer synthesis and properties ; 3D Printing in Biomedical Research ; Advanced Polymer Synthesis and Characterization
Authors: Ioana-Alexandra Trofin | Catalin-Paul Constantin | Mariana‐Dana Damaceanu | Radu‐Dan Rusu
Source: Polymer Chemistry (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

“Diluting branches” put to work: from synthesis to properties control of multifunctional polymers derived from triphenylamine, fluorene and thiophene A dilution of branches strategy is used to manage the building blocks’ distinct arrangement within a fully conjugated branched architecture and control the morphological, thermal, optical and electrochemical outcome. Triphenylamine ; Fluorene ; Thiophene ; Polymer ; Work (physics) ; Chemistry ; Materials science ; Polymer chemistry ; Organic chemistry ; Photochemistry ; Engineering Dendrimers and Hyperbranched Polymers ; Synthesis and properties of polymers ; Organic Electronics and Photovoltaics
Authors: Oscar Gayraud | Bastien Courbière | Frédéric Guégan
Source: ChemRxiv (preprint, 2024-04-26)
Field: Chemistry — Spectroscopy

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR This publication aims at presenting a Python-based workflow designed to enable a fully automatised and exhaustive exploration of the conformational degrees of freedom within the calculation of reaction paths in molecular systems. The proposed strategy focuses on effectively representing the lowest energy conformers for intricate, highly rotatable, and non-intuitive transition states, reagents and products, using existing computational tools. The article presents a workflow that is demonstrated through the application of three chemical reactions: a Diels-Alder reaction involving 4,4-dimethyl-3-methylenepent-1-ene and (E)-dec-5-ene, a diastereoselective intramolecular acid-catalysed cyclization reaction of an polycyclic azocane derivative and an enantioselective organo-catalysed Black rearrangement of benzofuran derivatives, which prove to be challenging to study "by hand". The proposed methodology is expected to be of a great help in the modelling of state-of-the art organic chemistry reactions, whose complexity is ever increasing. Degrees of freedom (physics and chemistry) ; Chemistry ; Computer science ; Physics ; Thermodynamics Analytical Chemistry and Chromatography ; Molecular spectroscopy and chirality ; Various Chemistry Research Topics
Authors: Dian Pribadi Perkasa | Wawaimuli Arozal | Muhammad Yasin Yunus bin Imam Cholil | Tri Purwanti
Source: AIP conference proceedings (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Surface plasmon resonance based optimization of irradiation doses and alginate content on radiosynthesis of silver nanoparticles The coherent oscillations of conduction electrons near surface of silver nanoparticles (AgNPs) forms a strong surface plasmon resonances (SPR) in the visible spectrum which strongly correlates with its properties in suspension. The present study explores the use of central composite design (CCD) of response surface methodology (RSM) to optimize the two process parameters (irradiation dose and alginate content) on the radiosynthesis of AgNPs without addition of isopropanol as hydroxyl radical scavenger. The CCD-RSM matrix involved 13 run experiments in which the non-destructive UV-Vis spectroscopy method was applied in determination of optimization responses, i.e. the peak absorbance, peak wavelength (λmax) and full width at half maximum (FWHM) of the SPR band. The results showed that the AgNPs successfully synthesized after gamma ray irradiation without addition of isopropanol. The regression models fitted the quadratic models. All responses were significantly influenced by irradiation dose factor through the synergistic linear relationship and the antagonistic quadratic relationship. While, the insignificant effect of alginate content in this study indicates that alginate only plays as a stabilizing agent. The optimum conditions were obtained desirability value of 0.954 where the irradiation dose and alginate content were at 12.7 kGy and 1.00 % (w/v), respectively. The multiresponse optimization model were correspond well with experimental validation results at 95 % confidence interval. Under the optimum condition, the AgNPs suspension was at concentration of 92.7 ppm from yield ratio of 89.65 %, which had spherical shape with average size of 9.96±6.87 nm, hydrodynamic diameter of 11.36 nm, and polydispersity of 0.13. Radiosynthesis ; Surface plasmon resonance ; Nanoparticle ; Irradiation ; Resonance (particle physics) ; Plasmon ; Materials science ; Silver nanoparticle ; Chemistry ; Nanotechnology ; Radiochemistry ; Optoelectronics ; Physics ; Nuclear medicine ; Nuclear physics ; Positron emission tomography ; Atomic physics Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Ignacio Funes‐Ardoiz | Pablo Garrido‐Barros
Source: Chem Catalysis (article, 2024-03-01)
Field: Chemistry — Organic Chemistry

Controlling selectivity of hydrogen atom transfer (HAT) in photoredox catalysis Selectivity ; Hydrogen atom ; Catalysis ; Photoredox catalysis ; Photochemistry ; Chemistry ; Hydrogen ; Atom (system on chip) ; Organic chemistry ; Computer science ; Photocatalysis ; Group (periodic table) Radical Photochemical Reactions ; Advanced Photocatalysis Techniques ; Porphyrin and Phthalocyanine Chemistry
Authors: Esmaeel Moghimi | Iurii Chubak | Κωνσταντίνος Ντέτσικας | George Polymeropoulos | Xin Wang | Consiglia Carillo | Antonia Statt | Luca Cipelletti | Kell Mortensen | Nikos Hadjichristidis | Athanassios Z. Panagiotopoulos | Christos N. Likos | Dimitris Vlassopoulos
Source: Macromolecules (article, 2024-01-30)
Field: Materials Science — Materials Chemistry

Interpenetrated and Bridged Nanocylinders from Self-Assembled Star Block Copolymers The design of functional polymeric materials with tunable response requires a synergetic use of macromolecular architecture and interactions. Here, we combine experiments with computer simulations to demonstrate how physical properties of gels can be tailored at the molecular level, using star block copolymers with alternating block sequences as a paradigm. Telechelic star polymers containing attractive outer blocks self-assemble into soft patchy nanoparticles, whereas their mirror-image inverted architecture with inner attractive blocks yields micelles. In concentrated solutions, bridged and interpenetrated hexagonally packed nanocylinders are formed, respectively, with distinct structural and rheological properties. The phase diagrams exhibit a peculiar re-entrance where the hexagonal phase melts upon both heating and cooling because of solvent-block and block-block interactions. The bridged nanostructure is characterized by similar deformability, extended structural coherence, enhanced elasticity, and yield stress compared to micelles or typical colloidal gels, which make them promising and versatile materials for diverse applications. Copolymer ; Materials science ; Micelle ; Polymer ; Self-assembly ; Nanostructure ; Block (permutation group theory) ; Phase (matter) ; Amphiphile ; Rheology ; Chemical physics ; Nanotechnology ; Macromolecule ; Soft materials ; Chemical engineering ; Chemistry ; Composite material ; Organic chemistry ; Aqueous solution Pickering emulsions and particle stabilization ; Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly
Authors: Cong-Huan Wang | Yohei Adachi | Joji Ohshita
Source: Molecules (article, 2024-07-28)
Field: Materials Science — Materials Chemistry

The Preparation of Dithieno[3,2-b:4,5-c’]germole, and Its Application as a Donor Unit in Conjugated D–A Compounds Group 14 metalloles have attracted much attention as core structures of conjugated functional materials. In this work, we prepared dithieno[3,2-<i>b</i>:4,5-<i>c</i>']germole as a new unsymmetrically condensed dithienogermole and benzo[4,5]thieno[2,3-c]germole as the benzene-condensed analog. The electronic states and properties of these unsymmetrically condensed germoles are discussed on the basis of the results of optical and electrochemical measurements with the help of quantum chemistry calculations on the simplified model compounds. The Stille cross-coupling reactions of bromodithieno[3,2-<i>b</i>:4,5-<i>c</i>']germole with di(stannylthienyl)- and di(stannylthiazolyl)benzothiadiazole provided conjugated donor-acceptor compounds that exhibited clear solvatochromic behavior in the photoluminescence spectra, indicating the potential application of the dithieno[3,2-<i>b</i>:4,5-<i>c</i>']germole unit as an electron donor in donor-acceptor systems. Conjugated system ; Unit (ring theory) ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Mathematics ; Polymer Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry ; Organic Chemistry Cycloaddition Reactions
Authors: Sorelis Nieto-Zambrano | E. E. Ramos-Ramirez | Francisco Tzompantzi | Norma Leticia Gutiérrez Ortega
Source: OAJ Materials and Devices (article, 2024-09-14)
Field: Materials Science — Materials Chemistry

A XRD Study of the CuAl Layered Double Hydroxide Synthesis Evolution It is a challenge to determine the active part of a solid phase in chemical process when the purity of the aforesaid is not sufficient and could jeopardize the solid real applications. CuAl LDH phase has been obtained with low percentage of impurities and the intention to use it as photoreduction or photoxidation catalyst and /or templating agent in the design of nanohybrid composites photocatalysts, for CO2 storage that could facilitate its later abatement and/or highly efficient semiconductor material. A set of synthesis were implemented with a mixture of Cu(NO3)22.5H2O and Al(NO3)3.9H2O with Na2CO3 and NaOH using coprecipitation at variable pH. Keeping constant a low CO32-/Cu2+ + Al3+ fraction in all sets, constant basic pH and ageing time (96h) with slight variations in T, resulted in mixed phases of malachite, CuAl LDH and traces of Cu(OH)2. At basic pH and T with different ageing time, similar XRD patterns were measured with noticeable differences, though. When the carbonate ratio, ageing time, and pH were constant (7.50, 96 h, 9.24), modest changes in T generated key dissimilitude in the diffractograms. The resulting band gap energy of this LDH coincided with the visible spectral region energy. A more precise tuning of variables has led to a high degree of optimization of the CuAl LDH and further contributes to comprehend how varied synthesis conditions influence this metastable hydrotalcite Obtention. Hydroxide ; Materials science ; Layered double hydroxides ; Chemical engineering ; Engineering Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Copper-based nanomaterials and applications
Authors: Antonín Edr | Dominika Wróbel | Alena Krupková | Lucie Červenková Šťastná | Evgeny Apartsin | Michaela Hympánová | Jan Marek | Jan Malý | Marek Malý | Tomáš Strašák
Source: Biomacromolecules (article, 2024-11-11)
Field: Materials Science — Polymers and Plastics

Adaptive Synthesis, Supramolecular Behavior, and Biological Properties of Amphiphilic Carbosilane-Phosphonium Dendrons with Tunable Structure Here, we present a modular synthesis as well as physicochemical and biological evaluation of a new series of amphiphilic dendrons carrying triphenylphosphonium groups at their periphery. Within the series, the size and mutual balance of lipophilic and hydrophilic domains are systematically varied, changing the dendron shape from cylindrical to conical. In physiological solution, the dendrons exhibit very low critical micelle concentrations (2.6-4.9 μM) and form stable and uniform micelles 6-12 nm in diameter, depending on dendron shape; the results correlate well with molecular dynamics simulations. The compounds show relatively high cytotoxicity (IC<sub>50</sub> 1.2-21.0 μM) associated with micelle formation and inversely related to the size of assembled particles. Depending on their shape, the dendrons show promising results in terms of dendriplex formation and antibacterial activity. In addition to simple amphiphilic dendrons, a fluorescently labeled analogue was also prepared and utilized as an additive visualizing the dendron's cellular uptake. Amphiphile ; Phosphonium ; Supramolecular chemistry ; Polymer chemistry ; Dendrimer ; Chemistry ; Materials science ; Organic chemistry ; Polymer ; Copolymer ; Molecule Dendrimers and Hyperbranched Polymers ; Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry
Authors: Makhmud Ergashev
Source: International Journal of Advance Scientific Research (article, 2024-11-01)
Field: Chemistry — Inorganic Chemistry

EXPLORING CERAMIC REFRACTORY MATERIALS: CLASSIFICATION AND TECHNOLOGICAL INNOVATIONS The article explores the primary types of ceramic refractory materials, focusing on their properties and applications in high-temperature industrial processes. Key technological advancements in refractory manufacturing are discussed, with an emphasis on enhancing material strength, chemical resistance, and durability. The analysis highlights the specific characteristics of each refractory type, including fireclay, magnesite, corundum, and silicon carbide, and their utilization across various industries such as metallurgy, energy, and glass production. Modern production and modification methods for refractories are presented, aimed at improving thermal resistance and reducing the operational costs of equipment. Refractory (planetary science) ; Ceramic ; Materials science ; Metallurgy Pigment Synthesis and Properties
Authors: Katherine Wang | Coralie Thomas | Nattamai Bhuvanesh | John A. Gladysz
Source: Tetrahedron Chem (article, 2024-06-17)
Field: Chemistry — Organic Chemistry

A cobalt templated outer sphere hydrogen bond donor catalyst derived from 2-guanidinobenzimidazole: Synthesis, applications in carbon–carbon bond forming reactions, structure A lipophilic tricationic cobalt tris(chelate) complex of 2-guanidinobenzimidazole (GBI), [Co(GBI)3]3+ 3BArf– (23+ 3BArf–; BArf = B(3,5-C6H3(CF3)2)4), is prepared from the corresponding hydrophilic trichloride salt and Na+ BArf– or Ag+ BArf– under aqueous/organic biphasic conditions. This racemic chiral complex, which is obtained as a mer isomer and a tetradecahydrate as assayed by NMR and TGA, is an excellent catalyst for additions of dimethyl malonate and indole to trans-ß-nitrostyrenes (10 mol%), and cycloadditions of CO2 to epoxides (1 mol%; solvent-free). Average yields (84 %, 91 %, 81 %) and rates are slightly greater than those obtained with a monocationic ruthenium GBI complex [(η5-C5H5)Ru(CO)(GBI)]+ BArf– prepared earlier. Attempted crystallization of 23+ 3Cl– gives a tetramethanol solvate of a salt derived from loss of two molecules of HCl. This can be represented as [Co(GBI)(GBI–H)2]+ Cl−, and bond lengths and hydrogen bonding motifs are carefully analyzed, especially in the context of dominant chelate resonance forms. Cobalt ; Catalysis ; Carbon fibers ; Bond ; Chemistry ; Hydrogen bond ; Materials science ; Chemical engineering ; Inorganic chemistry ; Organic chemistry ; Composite material ; Molecule ; Composite number ; Business Chemical Synthesis and Reactions ; Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis
Authors: Ioannis G. Aviziotis | Apostolia Manasi | Afroditi Ntziouni | Georgios P. Gakis | Aikaterini-Flora Trompeta | Xiaoying Li | Hanshan Dong | Costas A. Charitidis
Source: Materials (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Growth of Carbon Nanofibers and Carbon Nanotubes by Chemical Vapour Deposition on Half-Heusler Alloys: A Computationally Driven Experimental Investigation The possibility of directly growing carbon nanofibers (CNFs) and carbon nanotubes (CNTs) on half-Heusler alloys by Chemical Vapour Deposition (CVD) is investigated for the first time, without using additional catalysts, since the half-Heusler alloys per se may function as catalytic substrates, according to the findings of the current study. As a carbon source, acetylene is used in the temperature range of 700-750 °C. The n-type half-Heusler compound Zr0.4Ti0.60.33Ni0.33Sn0.98Sb0.020.33 is utilized as the catalytic substrate. At first, a computational model is developed for the CVD reactor, aiming to optimize the experimental process design and setup. The experimental process conditions are simulated to investigate the reactive species concentrations within the reactor chamber and the activation of certain reactions. SEM analysis confirms the growth of CNFs with diameters ranging from 450 nm to 1 μm. Raman spectroscopy implies that the formed carbon structures resemble CNFs rather than CNTs, and that amorphous carbon also co-exists in the deposited samples. From the characterization results, it may be concluded that a short reaction time and a low acetylene flow rate lead to the formation of a uniform CNF coating on the surface of half-Heusler alloys. The purpose of depositing carbon nanostructures onto half-Heusler alloys is to improve the current transfer, generated from these thermoelectric compounds, by forming a conductive coating on their surface. Materials science ; Carbon nanofiber ; Chemical vapor deposition ; Carbon nanotube ; Carbon fibers ; Acetylene ; Amorphous carbon ; Chemical engineering ; Raman spectroscopy ; Catalysis ; Coating ; Nanotechnology ; Composite material ; Organic chemistry ; Composite number ; Chemistry Carbon Nanotubes in Composites ; Intermetallics and Advanced Alloy Properties ; Advanced Thermoelectric Materials and Devices
Authors: Vinay Deep Punetha | Lorenzo Bardella | Mohammad Luqman
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Introduction to ‘Multimodal remote actuation and sensing in polymer nanocomposites for advanced applications’ Vinay Deep Punetha, Lorenzo Bardella and Mohammad Luqman introduce the Materials Advances themed collection on ‘Multimodal remote actuation and sensing in polymer nanocomposites for advanced applications’. Materials science ; Polymer nanocomposite ; Nanocomposite ; Computer science ; Nanotechnology Silicone and Siloxane Chemistry ; Advanced Sensor and Energy Harvesting Materials
Authors: Délis Galvão Guimarães | Victória Laysna dos Anjos Santos | Sidney Silva Simplício | Larissa Araújo Rolim | Arlan de Assis Gonsalves | Cleônia Roberta Melo Araújo
Source: Biotechnology Research and Innovation (review, 2024-01-01)
Field: Chemistry — Organic Chemistry

Naphthoxazole and benzoxazole as fluorescent DNA probes a systematic review Changes in fluorescence emission are dependent on the DNA concentration A primary mode of interaction, dependent on DNA concentration, was identified The feasibility of exploring this field of study was revealed Benzoxazole ; Fluorescence ; Biology ; DNA ; Computational biology ; Genetics ; Chemistry ; Physics ; Optics Synthesis and Biological Evaluation ; DNA and Nucleic Acid Chemistry
Authors: Fan Fan
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2024-08-06)
Field: Chemistry — Inorganic Chemistry

Crystal structure of poly[bis(4-(4-(pyridin-4-yl)phenyl)pyridin-1-ium-<i>κ</i> <sup>1</sup> <i>N</i>)-(μ<sub>4</sub>-benzene-1,2,4,5-tetracarboxylato-<i>κ</i> <sup>5</sup> <i>O</i>:<i>O</i>′: <i>O</i>″:<i>O</i>‴:<i>O</i>⁗)-(μ<sub>2</sub>-2,5-dicarboxyterephthalato-<i>κ</i> <sup>2</sup> <i>O</i>:<i>O</i>′)dizinc(II)], C<sub>52</sub>H<sub>32</sub>N<sub>4</sub>O<sub>16</sub>Zn<sub>2</sub> Abstract C 52 H 32 N 4 O 16 Zn 2 , monoclinic, P 2 1 / c (no. 14), a = 27.6424(8) Å, b = 9.6359(3) Å, c = 16.8129(7) Å, β = 95.408(3)°, V = 4,458.3(3) Å 3 , Z = 4, R gt ( F ) = 0.0654, wR ref ( F 2 ) = 0.1966, T = 296(2) K. Monoclinic crystal system ; Benzene ; Crystal structure ; Chemistry ; Medicinal chemistry ; Crystallography ; Crystal (programming language) ; Stereochemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Julio C. Flores-Reyes | Annia Galano | Sandra M. Rojas‐Montoya | Luis Blancarte-Carrazco | Elba Xochitiotzi-Flores | Héctor García-Ortega | Norberto Farfán | Alejandro Islas‐Jácome | Eduardo González‐Zamora
Source: Frontiers in Chemistry (article, 2024-10-18)
Field: Materials Science — Materials Chemistry

Synthesis of BODIPY-pyrrolo[3,4-b]pyridin-5-ones via Ugi-Zhu/cascade reactions and studies of fluorescence response toward viscosity A series of seven new <i>meso</i>-phenyl BODIPY-pyrrolo[3,4-<i>b</i>]pyridin-5-one conjugates were synthesized in one experimental step by using a Sc(III)-catalyzed Ugi-Zhu three-component reaction coupled to a cascade sequence (<i>aza</i> Diels-Alder/<i>N</i>-acylation/aromatization) as post-MCR functionalization process. Further experimental studies were performed behind understanding the fluorescence response toward viscosity. All compounds exhibited a linear response between increasing viscosity (DMSO and glycerol mixtures) and fluorescence intensity. The different substituents also influenced the photophysical properties. Furthermore, in DMSO all compounds exhibited dual emission. Each band is attributed to the pyrrolo[3,4-<i>b</i>]pyridin-5-one and BODIPY moieties, respectively. The electronic structure of all compounds was computed by DFT and TD-DFT calculations, allowing to determine the molecular orbitals involved in the electronic transitions. BODIPY ; Chemistry ; Fluorescence ; Acylation ; Viscosity ; Photochemistry ; Computational chemistry ; Stereochemistry ; Organic chemistry ; Materials science ; Catalysis Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection