jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Magdalena Parlińska‐Wojtan | Tomasz Roman Tarnawski | Joanna Depciuch | Maria Letizia De Marco | Kamil Sobczak | Krzysztof Matlak | Mirosława Pawlyta | R. Schaeublin | See Wee Chee
Source: Nano Letters (article, 2024-08-15)
Field: Chemistry — Electrochemistry

Understanding the Growth of Electrodeposited PtNi Nanoparticle Films Using Correlated <i>In Situ</i> Liquid Cell Transmission Electron Microscopy and Synchrotron Radiation Electrodeposition is a versatile method for synthesizing nanostructured films, but controlling the morphology of films containing two or more elements requires a detailed understanding of the deposition process. We used liquid cell transmission electron microscopy to follow the electrodeposition of PtNi nanoparticle films on a carbon electrode during cyclic voltammetry. These <i>in situ</i> observations show that the film thickness increases with each cycle, and by the fourth cycle, branched and porous structures could be deposited. Synchrotron studies using <i>in situ</i> transmission X-ray microscopy further revealed that Ni was deposited in the oxide phase. <i>Ex situ</i> studies of bulk electrodeposited PtNi nanoparticle films indicated the number of cycles and the scanning rate were the most influential parameters, resulting in a different thickness, a different homogeneity, a different nanoparticle size, and a different surface structure, while the precursor concentration did not have a significant influence. By varying the potential range, we were able to obtain films with different elemental compositions. Transmission electron microscopy ; Nanoparticle ; Synchrotron radiation ; Materials science ; In situ ; Synchrotron ; Electron microscope ; Nanotechnology ; Chemical engineering ; Chemistry ; Optics ; Physics Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced Electron Microscopy Techniques and Applications
Authors: Parker Cole | Yang Tian | Savannah Thornburgh | Mary J. Malloy | Lauren Roeder | Lu Zhang | Mansi Patel | Yiting Xiao | Yan Huang | Z. Ryan Tian
Source: Characterization and Application of Nanomaterials (article, 2024-01-17)
Field: Materials Science — Biomaterials

Hydrothermal synthesis of valve metal Ta-doped titanate nanofibers for potentially engineering bone tissue Recent research efforts have increasingly concentrated on creating innovative biomaterials to improve bone tissue engineering techniques. Among these, hybrid nanomaterials stand out as a promising category of biomaterials. In this study, we present a straightforward, cost-efficient, and optimized hydrothermal synthesis method to produce high-purity Ta-doped potassium titanate nanofibers. Morphological characterizations revealed that Ta-doping maintained the native crystal structure of potassium titanate, highlighting its exciting potential in bone tissue engineering. Materials science ; Hydrothermal circulation ; Nanofiber ; Tissue engineering ; Nanotechnology ; Doping ; Nanomaterials ; Bone tissue ; Computer science ; Chemical engineering ; Biomedical engineering ; Engineering ; Optoelectronics Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Sahar Aminmansour | Lais M. Cardoso | Caroline Anselmi | Ana Beatriz Gomes de Carvalho | Maedeh Rahimnejad | Marco C. Bottino
Source: Materials (article, 2024-08-07)
Field: Materials Science — Biomaterials

Development of Cerium Oxide-Laden GelMA/PCL Scaffolds for Periodontal Tissue Engineering This study investigated gelatin methacryloyl (GelMA) and polycaprolactone (PCL) blend scaffolds incorporating cerium oxide (CeO) nanoparticles at concentrations of 0%, 5%, and 10% w/w via electrospinning for periodontal tissue engineering. The impact of photocrosslinking on these scaffolds was evaluated by comparing crosslinked (C) and non-crosslinked (NC) versions. Methods included Fourier transform infrared spectroscopy (FTIR) for chemical analysis, scanning electron microscopy (SEM) for fiber morphology/diameters, and assessments of swelling capacity, degradation profile, and biomechanical properties. Biological evaluations with alveolar bone-derived mesenchymal stem cells (aBMSCs) and human gingival fibroblasts (HGFs) encompassed tests for cell viability, mineralized nodule deposition (MND), and collagen production (CP). Statistical analysis was performed using Kruskal–Wallis or ANOVA/post-hoc tests (α = 5%). Results indicate that C scaffolds had larger fiber diameters (~250 nm) compared with NC scaffolds (~150 nm). NC scaffolds exhibited higher swelling capacities than C scaffolds, while both types demonstrated significant mass loss (~50%) after 60 days (p &lt; 0.05). C scaffolds containing CeO showed increased Young’s modulus and tensile strength than NC scaffolds. Cells cultured on C scaffolds with 10% CeO exhibited significantly higher metabolic activity (&gt;400%, p &lt; 0.05) after 7 days among all groups. Furthermore, CeO-containing scaffolds promoted enhanced MND by aBMSCs (&gt;120%, p &lt; 0.05) and increased CP in 5% CeO scaffolds for both variants (&gt;180%, p &lt; 0.05). These findings underscore the promising biomechanical properties, biodegradability, cytocompatibility, and enhanced tissue regenerative potential of CeO-loaded GelMA/PCL scaffolds for periodontal applications. Tissue engineering ; Cerium ; Cerium oxide ; Materials science ; Biomedical engineering ; Oxide ; Composite material ; Chemical engineering ; Metallurgy ; Engineering Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Graphene and Nanomaterials Applications
Authors: W. M. Yen | Jian‐Hong Liao | Tzu‐Hao Chiu | Jie-Ying Chen | Yuan-Jang Chen | Samia Kahlal | Jean‐Yves Saillard | C. W. Liu
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Doping effect on a two-electron silver nanocluster This study investigates the effects of metal addition and doping of a 2-electron silver superatom, [Ag<sub>10</sub>{S<sub>2</sub>P(O<sup><i>i</i></sup>Pr)<sub>2</sub>}<sub>8</sub>] (Ag10). When Ag<sup>+</sup> is added to Ag10 in THF solution, [Ag<sub>11</sub>{S<sub>2</sub>P(O<sup><i>i</i></sup>Pr)<sub>2</sub>}<sub>8</sub>(OTf)] (Ag11) is rapidly formed almost quantitatively. When the same method is used with Cu<sup>+</sup>, a mixture of alloys, [Cu<sub><i>x</i></sub>Ag<sub>11-<i>x</i></sub>{S<sub>2</sub>P(O<sup><i>i</i></sup>Pr)<sub>2</sub>}<sub>8</sub>]<sup>+</sup> (<i>x</i> = 1-3, CuxAg11-x), is obtained. In contrast, introducing Au<sup>+</sup> to Ag10 leads to decomposition. The structural and compositional analysis of Ag11 was characterized by single-crystal X-ray diffraction (SCXRD), ESI-MS, NMR spectroscopy, and DFT calculations. While no crystal structure was obtained for CuxAg11-x, DFT calculations provide insights into potential sites for copper location. The absorption spectrum exhibits a notable blue shift in the low-energy band after copper doping, contrasting with that of the slight shift observed in 8-electron Cu-doped Ag nanoclusters. Ag11 and CuxAg11-x are strongly emissive at room temperature, and solvatochromism across different organic solvents is highlighted. This study underscores the profound influence of metal addition and doping on the structural and optical properties of silver nanoclusters, providing important contributions to understanding the nanoclusters and their photophysical behaviors. Superatom ; Doping ; Nanoclusters ; Materials science ; Electron ; Absorption spectroscopy ; Nanotechnology ; Crystallography ; Chemistry ; Electronic structure ; Computational chemistry ; Physics ; Optoelectronics ; Optics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Jonas Polkaehn | Richard Thom | Peter Ehlers | Alexander Villinger | Peter Langer
Source: Organic & Biomolecular Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

π-Expanded azaullazines: synthesis of quinolino-azaullazines by Povarov reaction and cycloisomerisation Doping and extension of polycyclic aromatic hydrocarbons (PAHs) by simple and efficient synthetic methods is of increased demand for the development of novel and improved organic electronics. Diarylindolizino[6,5,4,3-<i>ija</i>]quinolino[2,3-<i>c</i>][1,6]naphthyridines (quinolino-azaullazines) were prepared by combination of Pd catalyzed cross-coupling with Povarov and cycloisomerisation reactions. The products contain an electron-rich ullazine and an electron-poor quinoline moiety and show intramolecular charge transfer properties that can be tuned by the substitution pattern. The optical properties were studied experimentally and further elaborated by (TD)DFT calculations. Intramolecular force ; Coupling (piping) ; Substitution (logic) ; Coupling reaction ; Chemistry ; Computational chemistry ; Materials science ; Computer science ; Catalysis ; Stereochemistry ; Organic chemistry ; Metallurgy Catalytic C–H Functionalization Methods ; Luminescence and Fluorescent Materials ; Synthesis and Biological Evaluation
Authors: Ikrar Ahmad | Okram G. Singh | Jahangeer Ahmed | Priyanka | Saad M. Alshehri | Chitranjan Bharti | Vidivay Vidivay
Source: Chemistry - An Asian Journal (article, 2024-12-23)
Field: Materials Science — Materials Chemistry

Triazine‐Functionalized Nitrogen‐Rich Covalent Organic Framework as an Electrode Material for Aqueous Symmetric Supercapacitor Covalent triazine frameworks, with their ordered pores and crystalline structure that exhibit heteroatom impacts, demonstrate outstanding chemical stability, making them designable for charge storage applications. In this study, the triazine-based covalent organic frameworks (TPT@BDA-COF) was synthesized using 4',4''',4'''''-(1,3,5-Triazine-2,4,6-triyl) tris (([1,1'-biphenyl]-4-amine)) (TPT) and 4,4'-Oxydibenzaldehyde (BDA) following polycondensation process. Interestingly, these resulted in the fabrication of a well-connected, orderly porous crystalline structure, redox-active moiety, and significantly high doping atomic percentages of N (~13.6 %). The three-electrode electrochemical study, showed a stable electrochemical potential window of 1.8 V (-0.45 to +1.35) in 1 M NaClO<sub>4</sub> electrolyte, it exhibited a high specific capacitance of 92.6 mF/cm<sup>2</sup> with a high energy density 41.7 Wh/kg respectively. The symmetric supercapacitor designed using TPT@BDA-COF as both anode and cathode exhibited high specific capacitance (F/g) and gravimetric energy density (Wh/kg): 17.8, 36.9, 43.7, 47.7 and 3.5, 16.6, 13.7, 21.6 in 1 M CH<sub>3</sub>COONa, 1 M Na<sub>2</sub>SO<sub>4</sub>, 1 M NaNO<sub>3</sub>, 1 M NaClO<sub>4</sub> electrolyte respectively. It showed excellent cyclic stability (105.2 %), and Coulombic efficiency (97.5 %) even after 10 k GCD cycles in 1 M NaClO<sub>4</sub> at 2 A/g. Interestingly, ClO<sub>4</sub> <sup>-</sup> anions exhibited a better chaotropic nature (water structure breaker) as compared to CH3COO<sup>-</sup>, SO<sub>4</sub> <sup>-2</sup>, and NO<sub>3</sub> <sup>-</sup>. Their energy storage competence is supported by the illumination of 1 white and 1 red LED upon charging a single SSC for 50 sec each. A Quantum Mechanics (QM) calculation and Molecular Dynamics (MD) simulation are performed to investigate and validate the stability of Covalent Organic Frameworks (COFs). DFT calculations were carried out using the SCF approach B3LYP-631G(d) basis set to compute the HOMO and LUMO energies and their respective location in COF. Supercapacitor ; Electrolyte ; Electrochemistry ; Aqueous solution ; Materials science ; Triazine ; Chemistry ; Electrode ; Chemical engineering ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry ; Physical chemistry Covalent Organic Framework Applications ; Advanced battery technologies research ; Supercapacitor Materials and Fabrication
Authors: Zhihua Wang | Wang‐Fu Liang | Xinglei He | J. Li | Ke‐Yin Ye
Source: Advanced Synthesis & Catalysis (article, 2024-10-08)
Field: Chemistry — Organic Chemistry

DMSO/SOCl<sub>2</sub>‐Mediated Synthesis of Thiomethylnaphthalenes from Propargyl Alcohols Abstract Herein, we reported the straightforward synthesis of thiomethylnaphthalenes via the reaction of propargyl alcohols with dimethyl sulfoxide/thionyl chloride (DMSO/SOCl 2 ), which also provided easy access to deuterated thiomethyl and other thioalkyl scaffolds when deuterated dimethyl sulfoxide and dialkyl sulfoxides were used, respectively. In addition, the thiomethyl group can be readily derivatized to the corresponding sulfoxide, sulfone, and sulfoximine of interesting photophysical properties. Chemistry ; Propargyl ; Propargyl alcohol ; Medicinal chemistry ; Organic chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Organic and Inorganic Chemical Reactions ; Chemical Synthesis and Reactions
Authors: Gabriel Saenz | Brett H. Pogostin | Carson C. Cole | Anushka Agrawal | Danielle Chew-Martinez | Marija Dubackic | Antara Pal | Ulf Olsson | Kevin J. McHugh | Jeffrey D. Hartgerink
Source: Biomacromolecules (article, 2024-12-30)
Field: Materials Science — Biomaterials

Nanofibrous Peptide Hydrogels Leveraging Histidine to Modulate pH-Responsive Supramolecular Assembly and Antibody Release In this work, we investigate the pH-responsive behavior of multidomain peptide (MDP) hydrogels containing histidine. Small-angle X-ray scattering confirmed that MDP nanofibers sequester nonpolar residues into a hydrophobic core surrounded by a shell of hydrophilic residues. MDPs with histidine on the hydrophilic face formed nanofibers at all pH values tested, but the morphology of the fibers was influenced by the protonation state and the location of histidine in the MDP sequence. MDPs with histidine residues within the hydrophobic face disassemble below physiological pH and form nanofibers at higher pH. Taking advantage of their stimulus-triggered behavior, an anti-PD-1 antibody was loaded into histidine MDP hydrogels to examine pH-dependent differences in payload delivery in vitro. Hydrogels composed of MDPs with histidine on the hydrophilic face demonstrated pH-dependent payload retention. Additionally, they showed significantly slower antibody release and reduced antibody diffusion rates in vitro compared to MDP hydrogels lacking histidine. Histidine ; Self-healing hydrogels ; Chemistry ; Nanofiber ; Peptide ; Biophysics ; Carnosine ; Chemical engineering ; Polymer chemistry ; Biochemistry ; Nanotechnology ; Materials science ; Amino acid Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Glycosylation and Glycoproteins Research
Authors: Amílcar Duque‐Prata | Carlos Serpa | P. J. S. B. Caridade
Source: Molecules (article, 2024-03-28)
Field: Chemistry — Organic Chemistry

Theoretical Evaluation of Fluorinated Resazurin Derivatives for In Vivo Applications Primarily owing to the pronounced fluorescence exhibited by its reduced form, resazurin (also known as alamarBlue<sup>®</sup>) is widely employed as a redox sensor to assess cell viability in in vitrostudies. In an effort to broaden its applicability for in vivo studies, molecular adjustments are necessary to align optical properties with the near-infrared imaging window while preserving redox properties. This study delves into the theoretical characterisation of a set of fluorinated resazurin derivatives proposed by Kachur et al., 2015 examining the influence of fluorination on structural and electrochemical properties. Assuming that the conductor-like polarisable continuum model mimics the solvent effect, the density functional level of theory combining M06-2X/6-311G* was used to calculate the redox potentials. Furthermore, (TD-)DFT calculations were performed with PBE0/def2-TZVP to evaluate nucleophilic characteristics, transition states for fluorination, relative energies, and fluorescence spectra. With the aim of exploring the potential of resazurin fluorinated derivatives as redox sensors tailored for in vivo applications, acid-base properties and partition coefficients were calculated. The theoretical characterisation has demonstrated its potential for designing novel molecules based on fundamental principles. Resazurin ; Redox ; Chemistry ; Density functional theory ; Molecule ; In vivo ; Combinatorial chemistry ; Computational chemistry ; Nanotechnology ; Materials science ; Organic chemistry Free Radicals and Antioxidants ; bioluminescence and chemiluminescence research ; Photochemistry and Electron Transfer Studies
Authors: Costas Tsioptsias | Konstantinos Leontiadis | Xanthi Ntampou | Ioannis Tsivintzelis
Source: Journal of Composites Science (article, 2024-03-03)
Field: Materials Science — Polymers and Plastics

Modification of Talc and Mechanical Properties of Polypropylene-Modified Talc Composite Drawn Fibers A large amount of the polypropylene (PP) produced worldwide is used in the form of fibers. In this work, a new modification route for talc and PP is investigated, which is based on the in situ polymerization of a silane–siloxane monomer mixture on the surface of talc particles or PP pellets, respectively. The obtained modified talc and PP samples were used for the development of PP-talc composite drawn fibers. Tensile tests, thermogravimetry (TGA), and X-ray diffraction (XRD) were used for the characterization of the materials. It was observed that such a modification procedure resulted in the exfoliation of some talc particles. Enhanced tensile strength was observed for composite drawn fibers of a low talc content (1% with respect to PP) and a low modifier content (2% with respect to talc), while co-aggregation of talc and silicone may occur at high silicone and talc contents, resulting in the inferior mechanical performance of the corresponding composites. It was concluded that the produced silicone polymer simultaneously acts as a modifier, antioxidant, and compatibilizer. The proposed modification route is promising and should be further optimized. Talc ; Polypropylene ; Composite number ; Composite material ; Materials science ; Polymer science Natural Fiber Reinforced Composites ; Polymer Nanocomposites and Properties ; Fiber-reinforced polymer composites
Authors: Somedutta Maity | Monami Das Modak | Munendra Singh Tomar | Kirti Wasnik | Prem Shankar Gupta | Sukanya Patra | Divya Pareek | Monika Singh | Monica Pandey | Pradip Paik
Source: Biomedical Materials (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

Facile cost-effective green synthesis of carbon dots: selective detection of biologically relevant metal ions and synergetic efficiency for treatment of cancer A facile cost-effective green synthesis approach has been used to synthesize carbon-dot (CDs) from the Kernel part of the<i>Azadirachta Indica</i>seeds and investigated their fluorescent and metal ions sensing capability and also used for the delivery of drugs. Metallic ions such as Ca<sup>2+</sup>, K<sup>+</sup>, Na<sup>+</sup>, Fe<sup>3+,</sup>and Zn<sup>2+</sup>which are biologically important for many reactions and are selectively detected through the novel CDs. The resultant dot size of CDs (∼4 nm) is useful to eliminate the 'Achilles heel' problems, which is associated with the Zn<sup>2+</sup>in the body and its detection is a very challenging task. It is found that the sensitivity of CDs for the detection of Zn<sup>2+</sup>can be regulated by using different solvents. These CDs can also be used as a sensing probe for the selective detection of Fe<sup>3+</sup>at a very low concentration of solution (∼5 μM). The synthesis method of CDs reported here is cost-effective, very fast and it is highly selective towards Fe<sup>3+</sup>and Zn<sup>2+</sup>. Due to the fast response capability of these CDs, logic gate operation is achieved and it provides a new understanding to construct potential next-generation molecular devices for the detection of different biomolecules with high selectivity. Additionally, these CDs are biocompatible against normal healthy cells, capable of loading small biomolecules and drugs due to their porous nature, and exhibited potential impact for breast cancer therapy. It is observed that a significant synergic therapeutic effect of CDs loaded with doxorubicin against breast cancer cells is very promising. Thus, the CDs reported herein in this work have been synthesized through a green synthesis approach and can be used as a molecular probe for the detection of metal ions as well as for drug delivery applications. Biomolecule ; Materials science ; Metal ions in aqueous solution ; Nanotechnology ; Selectivity ; Fluorescence ; Metal ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Catalysis Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Heavy Metal Exposure and Toxicity
Authors: Veronika Šlachtová | Simona Bellová | Milan Vrábel
Source: The Journal of Organic Chemistry (article, 2024-01-15)
Field: Chemistry — Organic Chemistry

Synthesis of C <sub>3</sub> -Substituted <i>N</i> 1- <i>tert</i> -Butyl 1,2,4-Triazinium Salts via the Liebeskind–Srogl Reaction for Fluorogenic Labeling of Live Cells We recently described the development and application of a new bioorthogonal conjugation, the triazinium ligation. To explore the wider application of this reaction, in this work, we introduce a general method for synthesizing C<sub>3</sub>-substituted triazinium salts based on the Liebeskind-Srogl cross-coupling reaction and catalytic thioether reduction. These methods enabled the synthesis of triazinium derivatives for investigating the effect of different substituents on the ligation kinetics and stability of the compounds under biologically relevant conditions. Finally, we demonstrate that the combination of a coumarin fluorophore attached to position C<sub>3</sub> with a C<sub>5</sub>-(4-methoxyphenyl) substituent yields a fluorogenic triazinium probe suitable for no-wash, live-cell labeling. The developed methodology represents a promising synthetic approach to the late-stage modification of triazinium salts, potentially widening their applications in bioorthogonal reactions. Bioorthogonal chemistry ; Chemistry ; Fluorophore ; Combinatorial chemistry ; Substituent ; Coumarin ; Thioether ; Stereochemistry ; Organic chemistry ; Click chemistry ; Fluorescence Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Neeraj Kumar | Sipra Choudhury | Aman Mahajan | Vibha Saxena
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Enhanced efficiency of dye-sensitized solar cells <i>via</i> controlled thickness of the WO<sub>3</sub> Langmuir–Blodgett blocking layer in the Debye length regime Controlled thickness of the WO 3 Langmuir–Blodgett blocking layer in the Debye length regime improves device efficiency. Blocking (statistics) ; Debye length ; Langmuir–Blodgett film ; Layer (electronics) ; Debye ; Materials science ; Dye-sensitized solar cell ; Blocking effect ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Chemistry ; Electrode ; Monolayer ; Ion ; Physical chemistry ; Physics ; Electrolyte ; Organic chemistry ; Computer science Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; TiO2 Photocatalysis and Solar Cells