jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Francisco de Borja Ojembarrena | José Luis Sanchez-Salvador | Sergio Herrera | Ana Balea | Ángeles Blanco | Noemí Merayo | Carlos Negro
Source: Polymers (article, 2022-08-22)
Field: Materials Science — Biomaterials

Modeling of Hexavalent Chromium Removal with Hydrophobically Modified Cellulose Nanofibers Cellulose nanofibers (CNF) are sustainable nanomaterials, obtained by the mechanical disintegration of cellulose, whose properties make them an interesting adsorbent material due to their high specific area and active groups. CNF are easily functionalized to optimize the performance for different uses. The hypothesis of this work is that hydrophobization can be used to improve their ability as adsorbents. Therefore, hydrophobic CNF was applied to adsorb hexavalent chromium from wastewater. CNF was synthetized by TEMPO-mediated oxidation, followed by mechanical disintegration. Hydrophobization was performed using methyl trimetoxysilane (MTMS) as a hydrophobic coating agent. The adsorption treatment of hexavalent chromium with hydrophobic CNF was optimized by studying the influence of contact time, MTMS dosage (0-3 mmol·g<sup>-1</sup> CNF), initial pH of the wastewater (3-9), initial chromium concentration (0.10-50 mg·L<sup>-1</sup>), and adsorbent dosage (250-1000 mg CNF·L<sup>-1</sup>). Furthermore, the corresponding adsorption mechanism was identified. Complete adsorption of hexavalent chromium was achieved with CNF hydrophobized with 1.5 mmol MTMS·g<sup>-1</sup> CNF with the faster adsorption kinetic, which proved the initial hypothesis that hydrophobic CNF improves the adsorption capacity of hydrophilic CNF. The optimal adsorption conditions were pH 3 and the adsorbent dosage was over 500 mg·L<sup>-1</sup>. The maximum removal was found for the initial concentrations of hexavalent chromium below 1 mg·L<sup>-1</sup> and a maximum adsorption capacity of 70.38 mg·g<sup>-1</sup> was achieved. The kinetic study revealed that pseudo-second order kinetics was the best fitting model at a low concentration while the intraparticle diffusion model fit better for higher concentrations, describing a multi-step mechanism of hexavalent chromium onto the adsorbent surface. The Freundlich isotherm was the best adjustment model. Hexavalent chromium ; Adsorption ; Chromium ; Cellulose ; Nanofiber ; Materials science ; Chemical engineering ; Nuclear chemistry ; Kinetics ; Langmuir adsorption model ; Nanomaterials ; Chemistry ; Organic chemistry ; Composite material ; Nanotechnology Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Kan Hatakeyama‐Sato | Yuto Igarashi | Kenichi Oyaizu
Source: RSC Advances (article, 2022-12-22)
Field: Materials Science — Polymers and Plastics

Charge-transport kinetics of dissolved redox-active polymers for rational design of flow batteries Charge-transport kinetics of redox-active polymers is essential in designing electrochemical devices. We formulate the homogeneous and heterogeneous charge-transfer processes of the redox-active polymers dissolved in electrolytes. The critical electrochemical parameters, the apparent diffusion coefficient of charge transport (<i>D</i> <sub>app</sub>) and standard electrochemical reaction constant (<i>k</i> <sup>0</sup>), are estimated by considering the physical diffusion <i>D</i> <sub>phys</sub> of polymer chains (<i>D</i> <sub>app</sub>, <i>k</i> <sup>0</sup> ∝ <i>D</i> <sub>phys</sub>). The models are validated with previously reported compounds and newly synthesized hydrophilic macromolecules. Solution-type cells are examined to analyze their primary responses from the electrochemical viewpoints. Redox ; Electrochemistry ; Polymer ; Diffusion ; Kinetics ; Electrolyte ; Charge transfer coefficient ; Electrochemical kinetics ; Chemistry ; Macromolecule ; Materials science ; Electrode ; Chemical engineering ; Chemical physics ; Inorganic chemistry ; Cyclic voltammetry ; Thermodynamics ; Physical chemistry ; Organic chemistry Conducting polymers and applications ; Advanced battery technologies research ; Fuel Cells and Related Materials
Authors: Richelle Lyndon | Yuxiang Wang | Ian M. Walton | Yao Ma | Yang Liu | Zhenzi Yu | Guanghui Zhu | Samuel Berens | Yu‐Sheng Chen | SuYin G. Wang | Sergey Vasenkov | David S. Sholl | Krista S. Walton | Simon H. Pang | Ryan P. Lively
Source: Chemical Communications (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Unblocking a rigid purine MOF for kinetic separation of xylenes The separation of xylene isomers still remains an industrially challenging task. Here, porous purine-based metal-organic frameworks (MOFs) have been synthesized and studied for their potential in xylene separations. In particular, Zn(purine)I showed excellent <i>para</i>-xylene/<i>ortho</i>-xylene separation capability with a diffusion selectivity of 6 and high equilibrium adsorption selectivity as indicated by coadsorption experiments. This high selectivity is attributed to the shape and size of the channel aperture within the rigid framework of Zn(purine)I. Selectivity ; Chemistry ; Xylene ; o-Xylene ; Adsorption ; p-Xylene ; Purine ; Metal-organic framework ; Chemical engineering ; Diffusion ; Combinatorial chemistry ; Organic chemistry ; Toluene ; Thermodynamics ; Catalysis ; Enzyme Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Laura Cristina Ramírez‐Rodríguez | María Ximena Quintanilla‐Carvajal | Didilia Ileana Mendoza‐Castillo | Adrián Bonilla‐Petriciolet | Carlos Jiménez-Junca
Source: Nanomaterials (article, 2022-08-10)
Field: Materials Science — Biomaterials

Preparation and Characterization of an Electrospun Whey Protein/Polycaprolactone Nanofiber Membrane for Chromium Removal from Water Chromium pollution represents a worldwide concern due to its high toxicity and bioaccumulation in organisms and ecosystems. An interesting material to remove metal ions from water is a whey-protein-based material elaborated by electrospinning, which is an emerging method to produce adsorbent membranes with diverse applications. The aim of this study was to prepare an adsorbent membrane of whey protein isolate (WPI) and polycaprolactone (PCL) by electrospinning to remove chromium ions from water. The adsorbent membrane was synthesized by a central composed design denaturing WPI using 2-Mercaptoethanol and mixing it with PCL to produce electrospun nanofibers. The adsorbent membrane was characterized by denaturation, Scanning Electron Microscope, Fourier-Transform Infrared Spectroscopy, Contact Angle, Thermogravimetric Analysis, and X-ray Photoelectron Spectrometry. The adsorption properties of this membrane were assessed in the removal of chromium. The removal performance of the membrane was enhanced by an increase in temperature showing an endothermic adsorption process. The adsorption process of chromium ions onto the nanofiber membrane followed the Sips adsorption isotherm, while the adsorption kinetics followed a pseudo-second kinetics where the maximum adsorption capacity was 31.0 mg/g at 30 °C and pH 2. This work provides a novel method to fabricate a hybrid membrane with amyloid-type fibrils of WPI and PCL, which is a promising adsorbent to remove heavy metal ions from water. Electrospinning ; Adsorption ; Chemical engineering ; Thermogravimetric analysis ; Membrane ; Metal ions in aqueous solution ; Chromium ; Whey protein isolate ; Nanofiber ; Materials science ; Polycaprolactone ; Fourier transform infrared spectroscopy ; Chemistry ; Chromatography ; Metal ; Organic chemistry ; Whey protein ; Polymer Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Adsorption and biosorption for pollutant removal
Authors: Tingting Wang | Han Lin | Xin Li | Tianen Chen | Shifeng Wang
Source: Frontiers in Chemistry (article, 2022-09-02)
Field: Chemistry — Inorganic Chemistry

Functionalized UiO-66-NH2 by trimellitic acid for highly selective adsorption of basic blue 3 from aqueous solutions A novel metal-organic framework (MOF) UiO-66-TLA (UiO-66-Trimellitic Acid) was synthesized by one-pot method with trimellitic acid as modifier, which can effectively remove the basic dye Basic Blue 3 (BB3) in wastewater. Modification with carboxyl groups facilitates the adsorption of the cationic dye Basic Blue 3. The adsorption of BB3 by the modified UiO-66-TLA was significantly greater than that of its parent MOF. The adsorption capacity of the modified UiO-66-TLA for BB3 (234.23 mg g<sup>-1</sup>) was 93.2% higher than that of the original UiO-66-NH<sub>2</sub> (121.24 mg g<sup>-1</sup>), this is closely related to the electrostatic interaction of -COOH in trimellitic acid. UiO-66-TLA was successfully synthesized as indicated by various characterization results. The adsorption kinetics conformed to the pseudo-second-order model, and the adsorption isotherm conformed to the Redlich-Peterson isotherm. This indicates that BB3 is a multi-parameter model of monolayer/multilayer arrangement on the adsorbent surface, and its rate-controlling step is chemisorption. The adsorption process was non-spontaneous and belonged to an endothermic reaction, in addition, it has great adsorption stability and regeneration The interaction of the modified UiO-66-TLA with BB3 was mainly affected by mechanisms, such as electrostatic interaction, π-π stacking as well as the abundant functional groups on UiO-66-TLA surface. These results demonstrate that UiO-66-TLA is an efficient, regenerable, water-stable material for the removal of BB3 in solution, with practical implications, suggesting its potential as a dye adsorbent. Adsorption ; Chemistry ; Endothermic process ; Trimellitic anhydride ; Cationic polymerization ; Aqueous solution ; Chemisorption ; Chemical engineering ; Chromatography ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Alex Lopez Marquez | Iván Gareis | Fernando José Días | Christoph Gerhard | María Florencia Lezcano
Source: Polymers (review, 2022-01-05)
Field: Materials Science — Biomaterials

How Fiber Surface Topography Affects Interactions between Cells and Electrospun Scaffolds: A Systematic Review Electrospun scaffolds have a 3D fibrous structure that attempts to imitate the extracellular matrix in order to be able to host cells. It has been reported in the literature that controlling fiber surface topography produces varying results regarding cell-scaffold interactions. This review analyzes the relevant literature concerning in vitro studies to provide a better understanding of the effect that controlling fiber surface topography has on cell-scaffold interactions. A systematic approach following PRISMA, GRADE, PICO, and other standard methodological frameworks for systematic reviews was used. Different topographic interventions and their effects on cell-scaffold interactions were analyzed. Results indicate that nanopores and roughness on fiber surfaces seem to improve proliferation and adhesion of cells. The quality of the evidence is different for each studied cell-scaffold interaction, and for each studied morphological attribute. The evidence points to improvements in cell-scaffold interactions on most morphologically complex fiber surfaces. The discussion includes an in-depth evaluation of the indirectness of the evidence, as well as the potentially involved publication bias. Insights and suggestions about dose-dependency relationship, as well as the effect on particular cell and polymer types, are presented. It is concluded that topographical alterations to the fiber surface should be further studied, since results so far are promising. Scaffold ; Extracellular matrix ; Fiber ; Materials science ; Cell adhesion ; Nanotechnology ; Surface roughness ; Adhesion ; Biomedical engineering ; Biophysics ; Cell biology ; Composite material ; Biology ; Engineering Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Bone Tissue Engineering Materials
Authors: Fan Ye | Rui-Tuo Hong | Yibin Qiu | Yizhu Xie | Dong‐Ping Zhang | Ping Fan | Xing‐Min Cai
Source: Nanomaterials (article, 2022-12-30)
Field: Materials Science — Materials Chemistry

Nanocrystalline ZnSnN2 Prepared by Reactive Sputtering, Its Schottky Diodes and Heterojunction Solar Cells ZnSnN<sub>2</sub> has potential applications in photocatalysis and photovoltaics. However, the difficulty in preparing nondegenerate ZnSnN<sub>2</sub> hinders its device application. Here, the preparation of low-electron-density nanocrystalline ZnSnN<sub>2</sub> and its device application are demonstrated. Nanocrystalline ZnSnN<sub>2</sub> was prepared with reactive sputtering. Nanocrystalline ZnSnN<sub>2</sub> with an electron density of approximately 10<sup>17</sup> cm<sup>-3</sup> can be obtained after annealing at 300 °C. Nanocrystalline ZnSnN<sub>2</sub> is found to form Schottky contact with Ag. Both the current <i>I</i> vs. voltage <i>V</i> curves and the capacitance <i>C</i> vs. voltage <i>V</i> curves of these samples follow the related theories of crystalline semiconductors due to the limited long-range order provided by the crystallites with sizes of 2-10 nm. The <i>I</i>-<i>V</i> curves together with the nonlinear <i>C<sup>-2</sup></i>-<i>V</i> curves imply that there are interface states at the Ag-nanocrystalline ZnSnN<sub>2</sub> interface. The application of nanocrystalline ZnSnN<sub>2</sub> to heterojunction solar cells is also demonstrated. Nanocrystalline material ; Materials science ; Schottky diode ; Sputtering ; Heterojunction ; Optoelectronics ; Annealing (glass) ; Crystallite ; Photovoltaics ; Semiconductor ; Schottky barrier ; Solar cell ; Diode ; Analytical Chemistry (journal) ; Nanotechnology ; Thin film ; Photovoltaic system ; Chemistry ; Metallurgy ; Electrical engineering Machine Learning in Materials Science ; MXene and MAX Phase Materials ; Chalcogenide Semiconductor Thin Films
Authors: Philipp Koch | Gabriel Girard | Julia Brügger | Andéol Cadic‐Melchior | Elena Beanato | Chang-Hyun Park | Takuya Morishita | Maximilian J. Wessel | Marco Pizzolato | Erick J. Canales‐Rodríguez | Elda Fischi-Gómez | Simona Schiavi | Alessandro Daducci | Gian Franco Piredda | Tom Hilbert | Tobias Kober | Jean‐Philippe Thiran | Friedhelm C. Hummel
Source: NeuroImage (article, 2022-06-02)
Field: Materials Science — Materials Chemistry

Evaluating reproducibility and subject-specificity of microstructure-informed connectivity Tractography enables identifying and evaluating the healthy and diseased brain's white matter pathways from diffusion-weighted magnetic resonance imaging data. As previous evaluation studies have reported significant false-positive estimation biases, recent microstructure-informed tractography algorithms have been introduced to improve the trade-off between specificity and sensitivity. However, a major limitation for characterizing the performance of these techniques is the lack of ground truth brain data. In this study, we compared the performance of two relevant microstructure-informed tractography methods, SIFT2 and COMMIT, by assessing the subject specificity and reproducibility of their derived white matter pathways. Specifically, twenty healthy young subjects were scanned at eight different time points at two different sites. Subject specificity and reproducibility were evaluated using the whole-brain connectomes and a subset of 29 white matter bundles. Our results indicate that although the raw tractograms are more vulnerable to the presence of false-positive connections, they are highly reproducible, suggesting that the estimation bias is subject-specific. This high reproducibility was preserved when microstructure-informed tractography algorithms were used to filter the raw tractograms. Moreover, the resulting track-density images depicted a more uniform coverage of streamlines throughout the white matter, suggesting that these techniques could increase the biological meaning of the estimated fascicles. Notably, we observed an increased subject specificity by employing connectivity pre-processing techniques to reduce the underlaying noise and the data dimensionality (using principal component analysis), highlighting the importance of these tools for future studies. Finally, no strong bias from the scanner site or time between measurements was found. The largest intraindividual variance originated from the sole repetition of data measurements (inter-run). Reproducibility ; Subject (documents) ; Psychology ; Computer science ; Epistemology ; Philosophy ; World Wide Web Machine Learning in Materials Science ; Advanced Neuroimaging Techniques and Applications ; Functional Brain Connectivity Studies
Authors: Yaping Xu | Renfeng Tan | Jinggao Wu | Jing Huang
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-performance supercapacitors based on amorphous carbon derived from natural <i>Ramulus mori</i> Ramulus mori , a silkworm industry waste, has been used to fabricate superior supercapacitors by low-cost pyrolysis and chemical activation methods, which paves the way for the development of green electrode materials with promising applications. Supercapacitor ; Pyrolysis ; Materials science ; Nanotechnology ; Carbon fibers ; Electrode ; Process engineering ; Biochemical engineering ; Waste management ; Engineering ; Chemistry ; Composite material ; Electrochemistry Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Advanced Battery Materials and Technologies
Authors: Mosaad S. Mohamed | Samir M. Awad | Neama Abdallah Abd El-tawab | Naglaa Ahmed
Source: World Journal of Advanced Research and Reviews (article, 2022-07-17)
Field: Chemistry — Organic Chemistry

An overview on synthesis and biological activity of pyrimidines Pyrimidines represent an important class of heterocycles containing two nitrogen atoms at position 1 and 3 of the six membered ring show wide range of biological activities. Numerous methods for the synthesis of pyrimidine and their diverse reactions offer enormous scope in the field of medicinal chemistry. Pyrimidine possesses wide spectrum of biological activities including antitubercular, antibacterial, antifungal, antiviral, anti-inflammatory, antimalarial, anticancer, and anti-HIV activity. The present review attempts to give brief information about the synthesis and various biological activities of pyrimidines and their derivatives. Pyrimidine ; Antifungal ; Broad spectrum ; Combinatorial chemistry ; Human immunodeficiency virus (HIV) ; Biological activity ; Chemistry ; Scope (computer science) ; Ring (chemistry) ; Stereochemistry ; Biology ; Biochemistry ; Computer science ; Organic chemistry ; Microbiology ; In vitro ; Virology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of heterocyclic compounds
Authors: Aarti Bashyal | Jennifer S. Brodbelt
Source: Mass Spectrometry Reviews (review, 2022-09-27)
Field: Chemistry — Spectroscopy

Uncommon posttranslational modifications in proteomics: ADP‐ribosylation, tyrosine nitration, and tyrosine sulfation Posttranslational modifications (PTMs) are covalent modifications of proteins that modulate the structure and functions of proteins and regulate biological processes. The development of various mass spectrometry-based proteomics workflows has facilitated the identification of hundreds of PTMs and aided the understanding of biological significance in a high throughput manner. Improvements in sample preparation and PTM enrichment techniques, instrumentation for liquid chromatography-tandem mass spectrometry (LC-MS/MS), and advanced data analysis tools enhance the specificity and sensitivity of PTM identification. Highly prevalent PTMs like phosphorylation, glycosylation, acetylation, ubiquitinylation, and methylation are extensively studied. However, the functions and impact of less abundant PTMs are not as well understood and underscore the need for analytical methods that aim to characterize these PTMs. This review focuses on the advancement and analytical challenges associated with the characterization of three less common but biologically relevant PTMs, specifically, adenosine diphosphate-ribosylation, tyrosine sulfation, and tyrosine nitration. The advantages and disadvantages of various enrichment, separation, and MS/MS techniques utilized to identify and localize these PTMs are described. Chemistry ; Proteomics ; Sulfation ; Acetylation ; Phosphoproteomics ; Tandem mass spectrometry ; Tyrosine ; Biochemistry ; Phosphorylation ; Tyrosine phosphorylation ; Posttranslational modification ; Glycosylation ; Proteome ; Mass spectrometry ; Computational biology ; Protein phosphorylation ; Chromatography ; Enzyme Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; RNA and protein synthesis mechanisms
Authors: Chao Lu | Etienne Joulin | Howyn Tang | Hossein Pouri | Jin Zhang
Source: International Journal of Molecular Sciences (review, 2022-08-12)
Field: Materials Science — Materials Chemistry

Upconversion Nanostructures Applied in Theranostic Systems Upconversion (UC) nanostructures, which can upconvert near-infrared (NIR) light with low energy to visible or UV light with higher energy, are investigated for theranostic applications. The surface of lanthanide (Ln)-doped UC nanostructures can be modified with different functional groups and bioconjugated with biomolecules for therapeutic systems. On the other hand, organic molecular-based UC nanostructures, by using the triplet-triplet annihilation (TTA) UC mechanism, have high UC quantum yields and do not require high excitation power. In this review, the major UC mechanisms in different nanostructures have been introduced, including the Ln-doped UC mechanism and the TTA UC mechanism. The design and fabrication of Ln-doped UC nanostructures and TTA UC-based UC nanostructures for theranostic applications have been reviewed and discussed. In addition, the current progress in the application of UC nanostructures for diagnosis and therapy has been summarized, including tumor-targeted bioimaging and chemotherapy, image-guided diagnosis and phototherapy, NIR-triggered controlled drug releasing and bioimaging. We also provide insight into the development of emerging UC nanostructures in the field of theranostics. Photon upconversion ; Nanostructure ; Nanotechnology ; Materials science ; Doping ; Optoelectronics Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics