jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fabio Fait | Stefanie Wagner | Julia C. Steinbach | Andreas Kandelbauer | Hermann A. Mayer
Source: International Journal of Molecular Sciences (article, 2023-07-21)
Field: Materials Science — Materials Chemistry

Tailoring the Morphology of Monodisperse Mesoporous Silica Particles Using Different Alkoxysilanes as Silica Precursors The hard template method for the preparation of monodisperse mesoporous silica microspheres (MPSMs) has been established in recent years. In this process, in situ-generated silica nanoparticles (SNPs) enter the porous organic template and control the size and pore parameters of the final MPSMs. Here, the sizes of the deposited SNPs are determined by the hydrolysis and condensation rates of different alkoxysilanes in a base catalyzed sol-gel process. Thus, tetramethyl orthosilicate (TMOS), tetraethyl orthosilicate (TEOS), tetrapropyl orthosilicate (TPOS) and tetrabutyl orthosilicate (TBOS) were sol-gel processed in the presence of amino-functionalized <i>poly</i> (glycidyl methacrylate-<i>co</i>-ethylene glycol dimethacrylate) (<i>p</i>(GMA-<i>co</i>-EDMA)) templates. The size of the final MPSMs covers a broad range of 0.5-7.3 µm and a median pore size distribution from 4.0 to 24.9 nm. Moreover, the specific surface area can be adjusted between 271 and 637 m<sup>2</sup> g<sup>-1</sup>. Also, the properties and morphology of the MPSMs differ according to the SNPs. Furthermore, the combination of different alkoxysilanes allows the individual design of the morphology and pore parameters of the silica particles. Selected MPSMs were packed into columns and successfully applied as stationary phases in high-performance liquid chromatography (HPLC) in the separation of various water-soluble vitamins. Tetraethyl orthosilicate ; Mesoporous material ; Dispersity ; Orthosilicate ; Materials science ; Mesoporous silica ; Sol-gel ; Chemical engineering ; Methacrylate ; High-performance liquid chromatography ; Chromatography ; Polymerization ; Chemistry ; Polymer chemistry ; Organic chemistry ; Nanotechnology ; Catalysis ; Composite material ; Polymer Mesoporous Materials and Catalysis ; Analytical Chemistry and Chromatography ; Analytical chemistry methods development
Authors: Komal Raje | Keisuke Ohashi | Satoshi Fujita
Source: Nanomaterials (article, 2023-11-08)
Field: Materials Science — Biomaterials

Three-Dimensional Printer-Assisted Electrospinning for Fabricating Intricate Biological Tissue Mimics Although regenerative medicine necessitates advanced three-dimensional (3D) scaffolds for organ and tissue applications, creating intricate structures across scales, from nano- to meso-like biological tissues, remains a challenge. Electrospinning of nanofibers offers promise due to its capacity to craft not only the dimensions and surfaces of individual fibers but also intricate attributes, such as anisotropy and porosity, across various materials. In this study, we used a 3D printer to design a mold with polylactic acid for gel modeling. This gel template, which was mounted on a metal wire, facilitated microfiber electrospinning. After spinning, these structures were treated with EDTA to remove the template and were then cleansed and dried, resulting in 3D microfibrous (3DMF) structures, with average fiber diameters of approximately 1 µm on the outer and inner surfaces. Notably, these structures matched their intended design dimensions without distortion or shrinkage, demonstrating the adaptability of this method for various template sizes. The cylindrical structures showed high elasticity and stretchability with an elastic modulus of 6.23 MPa. Furthermore, our method successfully mimicked complex biological tissue structures, such as the inner architecture of the voice box and the hollow partitioned structure of the heart's tricuspid valve. Achieving specific intricate shapes required multiple spinning sessions and subsequent assemblies. In essence, our approach holds potential for crafting artificial organs and forming the foundational materials for cell culture scaffolds, addressing the challenges of crafting intricate multiscale structures. Materials science ; Electrospinning ; Microfiber ; Spinning ; Nanofiber ; Polylactic acid ; Nanotechnology ; Porosity ; Template ; Tissue engineering ; Shrinkage ; Biomedical engineering ; Composite material ; Polymer ; Engineering Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Additive Manufacturing and 3D Printing Technologies
Authors: Oscar Díaz‐Morales | Aleksandra Lindberg | Vera Smulders | Athira Anil | Nina Simic | Mats Wildlock | Germán Salazar‐Alvarez | Guido Mul | Bastian Mei | Ann Cornell
Source: Journal of Chemical Technology & Biotechnology (article, 2023-02-26)
Field: Chemistry — Electrochemistry

Catalytic effects of molybdate and chromate–molybdate films deposited on platinum for efficient hydrogen evolution Abstract BACKGROUND Sodium chlorate (NaClO 3 ) is extensively used in the paper industry, but its production uses strictly regulated highly toxic Na 2 Cr 2 O 7 to reach high hydrogen evolution reaction (HER) Faradaic efficiencies. It is therefore important to find alternatives either to replace Na 2 Cr 2 O 7 or reduce its concentration. RESULTS The Na 2 Cr 2 O 7 concentration can be significantly reduced by using Na 2 MoO 4 as an electrolyte co‐additive. Na 2 MoO 4 in the millimolar range shifts the platinum cathode potential to less negative values due to an activating effect of cathodically deposited Mo species. It also acts as a stabilizer of the electrodeposited chromium hydroxide but has a minor effect on the HER Faradaic efficiency. X‐ray photoelectron spectroscopy (XPS) results show cathodic deposition of molybdenum of different oxidation states, depending on deposition conditions. Once Na 2 Cr 2 O 7 was present, molybdenum was not detected by XPS, as it is likely that only trace levels were deposited. Using electrochemical measurements and mass spectrometry we quantitatively monitored H 2 and O 2 production rates. The results indicate that 3 μmol L −1 Na 2 Cr 2 O 7 (contrary to current industrial 10–30 mmol L −1 ) is sufficient to enhance the HER Faradaic efficiency on platinum by 15%, and by co‐adding 10 mmol L −1 Na 2 MoO 4 the cathode is activated while avoiding detrimental O 2 generation from chemical and electrochemical reactions. Higher concentrations of Na 2 MoO 4 led to increased oxygen production. CONCLUSION Careful tuning of the molybdate concentration can enhance performance of the chlorate process using chromate in the micromolar range. These insights could be also exploited in the efficient hydrogen generation by photocatalytic water splitting and in the remediation of industrial wastewater. © 2023 The Authors. Journal of Chemical Technology and Biotechnology published by John Wiley &amp; Sons Ltd on behalf of Society of Chemical Industry (SCI). Molybdate ; Inorganic chemistry ; Faraday efficiency ; Chemistry ; Platinum ; Electrochemistry ; X-ray photoelectron spectroscopy ; Oxyanion ; Chromate conversion coating ; Catalysis ; Electrolyte ; Chromium ; Chemical engineering ; Electrode Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced oxidation water treatment
Authors: Guillermo Aragoneses-Cazorla | María Vallet‐Regí | M. Milagros Gómez-Gómez | Blanca González | José L. Luque-García
Source: Microchimica Acta (article, 2023-03-13)
Field: Materials Science — Biomaterials

Integrated transcriptomics and metabolomics analysis reveals the biomolecular mechanisms associated to the antitumoral potential of a novel silver-based core@shell nanosystem A combination of omics techniques (transcriptomics and metabolomics) has been used to elucidate the mechanisms responsible for the antitumor action of a nanosystem based on a Ag core coated with mesoporous silica on which transferrin has been anchored as a targeting ligand against tumor cells (Ag@MSNs-Tf). Transcriptomics analysis has been carried out by gene microarrays and RT-qPCR, while high-resolution mass spectrometry has been used for metabolomics. This multi-omics strategy has enabled the discovery of the effect of this nanosystem on different key molecular pathways including the glycolysis, the pentose phosphate pathway, the oxidative phosphorylation and the synthesis of fatty acids, among others. Metabolomics ; Core (optical fiber) ; Shell (structure) ; Computational biology ; Nanotechnology ; Transcriptome ; Chemistry ; Computer science ; Biology ; Bioinformatics ; Materials science ; Biochemistry ; Gene Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; MicroRNA in disease regulation
Authors: Meir Lahav | Leslie Leiserowitz
Source: Helvetica Chimica Acta (article, 2023-05-01)
Field: Chemistry — Spectroscopy

The Story Behind the Link between Molecular Chirality and Crystal Shape Abstract Here we describe the story behind the link between molecular chirality and macroscopic phenomena, the latter being a probe for the direct assignment of absolute configuration of chiral molecules. First, a brief tour of the history of molecular stereochemistry, starting with the classic experiment reported by Pasteur in 1848 on the separation of enantiomorphous crystals of a salt of tartaric acid, and his conclusion that the molecules of life are chiral of single‐handedness. With time, this study raised, inter alia, two fundamental questions: the absolute configuration of chiral molecules and how a molecule of given configuration shapes the enantiomorphous morphology of its crystal. As for the first question, following the beginning of crystal structure determination by X‐ray diffraction in 1912, it took almost 40 years before Bijvoet assigned molecular chirality through the esoteric method involving anomalous X‐ray scattering. We have been able to address and link both questions through ‘everyday concepts of left and right’ (in the words of Jack Dunitz ) by the use of ‘tailor‐made’ auxiliaries. By such means, it proved possible to reveal, through morphology, etch patterns, epitaxy and symmetry reduction of both chiral and, paradoxically, centrosymmetric crystals, the basic chiral symmetry of the molecules of life, the α‐amino acids and sugars. Chirality (physics) ; Chemistry ; Molecule ; Absolute configuration ; Crystal (programming language) ; Crystallography ; Symmetry (geometry) ; Chiral symmetry ; Tartaric acid ; Chemical physics ; Stereochemistry ; Physics ; Quantum mechanics ; Organic chemistry ; Geometry Molecular spectroscopy and chirality ; Origins and Evolution of Life ; Crystallography and molecular interactions
Authors: Lotfi Saadaoui | Donghao Yang | Yu Wang | Faheem Hassan | Irena Drevenšek‐Olenik | Xinzheng Zhang | Zenghua Gan | Yigang Li | Jingjun Xu
Source: Polymers (article, 2023-12-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrically Tunable Two-Color Cholesteric Laser Two-color lasing emission from an asymmetric structure, consisting of two dye-doped cholesteric liquid crystal (DD-CLC) layers separated by a transparent interlayer, is demonstrated. The DD-CLC mixtures have different reflection bands with long-wavelength band edges located at the green and red wavelengths of the visible spectrum, respectively. For the laser action, the CLC hosts provide the feedback, and the fluorescent laser dyes represent the active medium. When the stacked structure is optically pumped above the threshold, two simultaneous laser lines separated by 123 nm are observed at the long-wavelength band edges of the DD-CLC mixtures. The influence of an electric field on lasing behavior is also analyzed and discussed in terms of the reflection spectrum and laser action. The results show a reversible tuning of the reflection band, accompanied by a modification of the lasing characteristics under the application of an external field. Above a specific threshold voltage, one of the emission lines is suppressed and the other is conserved. With a further increase in the voltage, both laser emissions are entirely inhibited. The investigated structure demonstrates a simple technique to obtain an electrically tunable multi-wavelength laser, which might pave the way for a new generation of organic laser sources. Lasing threshold ; Cholesteric liquid crystal ; Laser ; Materials science ; Optoelectronics ; Wavelength ; Reflection (computer programming) ; Optics ; Gain-switching ; Dye laser ; Liquid crystal ; Physics Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: Amine Slassi | Ádám Gali | Jérôme Cornil | Anton Pershin
Source: ACS Applied Electronic Materials (article, 2023-02-28)
Field: Materials Science — Materials Chemistry

Non-covalent Functionalization of Pristine and Defective WSe<sub>2</sub> by Electron Donor and Acceptor Molecules Two-dimensional transition-metal dichalcogenide (2D-TMD) monolayers have recently attracted growing interest, thanks to their excellent optoelectronic properties, especially a moderate direct band gap in the visible spectral range and an extremely strong light–matter interaction. Herein, by means of density functional theory (DFT) and ab initio molecular dynamics (AIMD), we systematically investigate the chemical doping of the WSe2 monolayer upon non-covalent attachment of electron donor and acceptor molecules, namely, fullerenes (C20, C26, and C60), tetrathiafulvalene (TTF), 7,7,8,8-tetracyanoquinodimethane (TCNQ), and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ). Our results confirm that the physisorbed molecules stack on WSe2 via a weak van der Waals interaction; this precludes any significant damage in the basal-plane structure of the monolayer. In turn, the modifications in the carrier density in the WSe2 monolayer due to organic dopants result in a change of the work function by up to 0.41 eV. By performing AIMD calculations, we show that the effect is more pronounced upon increasing the coverage density of physisorbed TTF and TCNQ molecules. The impact of Se-vacancy (VSe) defects on the electronic properties of the WSe2 monolayer and thermodynamic stability of physisorption (including the molecular density) is also considered. Interestingly, the molecules demonstrate an ability to modulate the degree of spatial localization of VSe trap states. Moreover, the shift of the Fermi level upon molecular adsorption also enables further stabilization of charged defect states associated to a VSe vacancy. The pronounced effect of molecular adsorption on the VSe defect behavior in WSe2 might open the door for potential engineering of defect states in 2D TMDs. Monolayer ; Density functional theory ; Physisorption ; Chemical physics ; Molecule ; Chemistry ; Tetrathiafulvalene ; van der Waals force ; Acceptor ; Work function ; Fermi level ; Vacancy defect ; Tetracyanoquinodimethane ; Borazine ; Band gap ; Materials science ; Crystallography ; Computational chemistry ; Nanotechnology ; Adsorption ; Electron ; Physical chemistry ; Condensed matter physics ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Darya E. Votkina | A. A. Abramov | Ekaterina S. Kovalskaya | Evgenii Plotnikov | Павел С. Постников | Elena V. Stepanova | Pavel V. Petunin
Source: ChemMedChem (article, 2023-03-30)
Field: Chemistry — Organic Chemistry

Sweetened Alkylated Verdazyls Effectively Kill Cancer Cells under Light Irradiation The development of novel photo-dynamic therapy (PDT) agents enabling to treat the oxygen-deficient tumors is the emerging tasks for the modern medicinal chemistry. Herein, we describe the design and preparation of water-soluble agents for PDT which generate active radical species upon light irradiation. Two conjugates of carbohydrates with 1,2,4,6-substituted-1,4-dihydro-1,2,4,5-tetrazin-3(2H)-ones (AlkVZs) demonstrated high oxygen-independent cytotoxicity on PC-3 and Jurkat cancer cells under light irradiation combining with low toxicity in the dark. The efficacy of prepared compounds was estimated using MTT and Alamar Blue tests as well as microscopic dead/live colored images and flow cytometry. The analysis of obtained results reveals the influence of sugar moiety on the activity of AlkVZs. We believe that obtained compounds have high potency as platform for design of new agents for photo-dynamic therapy. Cytotoxicity ; Jurkat cells ; Chemistry ; Moiety ; Flow cytometry ; Reactive oxygen species ; Cancer cell ; Irradiation ; MTT assay ; Biophysics ; Photodynamic therapy ; Combinatorial chemistry ; Apoptosis ; Biochemistry ; Stereochemistry ; Cancer ; In vitro ; Biology ; Molecular biology ; Organic chemistry ; T cell ; Immunology Click Chemistry and Applications ; Nanoplatforms for cancer theranostics ; Photochromic and Fluorescence Chemistry
Authors: Long Li | Zhen Li | Ziying Wang | Shuyu Chen | Rongying Liu | Xuyang Xu | Zhi Zhang | Linfei Ye | Yu Ding | Quan Luo | Sheng Cao | Lei Zhang | Anne Imberty | Guosong Chen
Source: ACS Nano (article, 2023-07-17)
Field: Materials Science — Biomaterials

Spatiotemporal Landscape for the Sophisticated Transformation of Protein Assemblies Defined by Multiple Supramolecular Interactions Precise protein assemblies not only constitute a series of living machineries but also provide an advanced class of biomaterials. Previously, we developed the inducing ligand strategy to generate various fixed protein assemblies, without the formation of noncovalent interactions between proteins. Here, we demonstrated that controlling the symmetry and number of supramolecular interactions introduced on protein surfaces could direct the formation of unspecific interactions between proteins and induce various nanoscale assemblies, including coiling nanowires, nanotubes, and nanosheets, without manipulation of the protein's native surfaces. More importantly, these nanoscale assemblies could spontaneously evolve into more ordered architectures, crystals. We further showed that the transformation from the introduced supramolecular interactions to the interactions formed between proteins was crucial for pathway selection and outcomes of evolution. These findings reveal a transformation mechanism of protein self-assembly that has not been exploited before and may provide an approach to generate complex and transformable biomacromolecular self-assemblies. Supramolecular chemistry ; Nanotechnology ; Nanoscopic scale ; Transformation (genetics) ; Nanowire ; Non-covalent interactions ; Self-assembly ; Materials science ; Chemistry ; Crystallography ; Hydrogen bond ; Molecule ; Crystal structure Supramolecular Self-Assembly in Materials ; Bacteriophages and microbial interactions ; Protist diversity and phylogeny
Authors: Christian Anders | Matthias Wagner | Mohamed Alaasar | Virginia‐Marie Fischer | Rebecca Waldecker | Yangyang Zhao | Tianyi Tan | Yu Cao | Feng Liu | Carsten Tschierske
Source: Chemical Communications (article, 2023-12-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly branched bolapolyphilic liquid crystals with a cubic A15 network at the triangle-square transition Rod-like bolapolyphiles with highly branched carbosilane-based side-chains self-assemble into several honeycomb structures if the oligo(<i>p</i>-phenylene ethynylene) core is polyfluorinated, whereas for the non-fluorinated series an A15 type cubic network of rod-bundles was observed instead, suggesting a brand new pathway for the transition between triangular and square honeycomb phases. Square (algebra) ; Cubic crystal system ; Crystallography ; Condensed matter physics ; Materials science ; Chemistry ; Combinatorics ; Mathematics ; Physics ; Geometry Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Block Copolymer Self-Assembly
Authors: Mohsen Monirialamdari | Anna Albrecht
Source: Chemical Communications (article, 2023-12-29)
Field: Chemistry — Organic Chemistry

Decarboxylative photoinduced ligand-to-metal charge transfer reaction: synthesis of 2-substituted chroman-4-ones In this manuscript, a photoinduced ligand-to-metal charge transfer (LMCT) approach, employing transition-metal-based photocatalysts, for the efficient alkylation of electron-poor olefin is described. The developed redox-neutral process benefits from mild reaction conditions and involves a wide range of chromone-3-carboxylic acids as well as nucleophiles amenable to selective C-H functionalization leading to the formation of 2-substituted chroman-4-one compounds with potential biological activity. Olefin fiber ; Ligand (biochemistry) ; Chemistry ; Photochemistry ; Redox ; Metal ; Alkylation ; Photoinduced electron transfer ; Charge (physics) ; Electron transfer ; Transition metal ; Combinatorial chemistry ; Catalysis ; Organic chemistry Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Polyoxometalates: Synthesis and Applications
Authors: Achyuta Basak | SB Amarshettiwar | Nilakshi Bordoloi | Yumkhaibam Sonia Shahni | Mubeen | Shreedhar Beese | Triyugi Narain Kushwaha | Shanti Bhushan
Source: International Journal of Environment and Climate Change (article, 2023-11-02)
Field: Materials Science — Materials Chemistry

Nanomaterial-induced Changes in Plant Physiology and Genetics: Implications for Crop Improvement Strategies The utilization of nanomaterials in agriculture has gained significant attention due to their potential to induce changes in plant physiology and genetics, thereby offering new avenues for enhancing crop improvement strategies. This paper delves into the intricate interplay between nanomaterials and plants, shedding light on their molecular mechanisms of uptake and interaction. It explores the physiological responses that ensue following nanomaterial exposure, unraveling the intricate network of signaling pathways and stress responses. Moreover, the paper delves into the alterations in genetic expression triggered by nanomaterials, providing insights into the underlying regulatory mechanisms. The influence of epigenetic factors and potential transgenerational effects further accentuates the complexity of these interactions. Underpinning this understanding, the paper discusses the prospects of harnessing nanomaterial-induced changes to enhance crop traits. It investigates how these changes can be employed to boost crop resilience, nutrient uptake, and stress tolerance. The integration of nanomaterial-induced alterations into breeding and genetic modification strategies offers a promising approach for developing improved crop varieties. Ultimately, this comprehensive exploration of nanomaterial-induced changes in plant physiology and genetics highlights their far-reaching implications for revolutionizing crop improvement strategies in the face of evolving agricultural challenges. Epigenetics ; Biology ; Biotechnology ; Agriculture ; Psychological resilience ; Computational biology ; Neuroscience ; Genetics ; Psychology ; Ecology ; Gene Nanoparticles: synthesis and applications