jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ritima Banerjee | Suprakas Sinha Ray
Source: ACS Omega (review, 2023-07-25)
Field: Materials Science — Polymers and Plastics

Role of Rheology in Morphology Development and Advanced Processing of Thermoplastic Polymer Materials: A Review This review presents fundamental knowledge and recent advances pertaining to research on the role of rheology in polymer processing, highlights the knowledge gap between the function of rheology in various processing operations and the importance of rheology in the development, characterization, and assessment of the morphologies of polymeric materials, and offers ideas for enhancing the processabilities of polymeric materials in advanced processing operations. Rheology plays a crucial role in the morphological evolution of polymer blends and composites, influencing the type of morphology in the case of blends and the quality of dispersion in the cases of both blends and composites. The rheological characteristics of multiphase polymeric materials provide valuable information on the morphologies of these materials, thereby rendering rheology an important tool for morphological assessment. Although rheology extensively affects the processabilities of polymeric materials in all processing operations, this review focuses on the roles of rheology in film blowing, electrospinning, centrifugal jet spinning, and the three-dimensional printing of polymeric materials, which are advanced processing operations that have gained significant research interest. This review offers a comprehensive overview of the fundamentals of morphology development and the aforementioned processing techniques; moreover, it covers all vital aspects related to the tailoring of the rheological characteristics of polymeric materials for achieving superior morphologies and high processabilities of these materials in advanced processing operations. Thus, this article provides a direction for future advancements in polymer processing. Furthermore, the superiority of elongational flow over shear flow in enhancing the quality of dispersion in multiphase polymeric materials and the role of extensional rheology in the advanced processing operations of these materials, which have rarely been discussed in previous reviews, have been critically analyzed in this review. In summary, this article offers new insights into the use of rheology in material and product development during advanced polymer-processing operations. Rheology ; Materials science ; Polymer ; Characterization (materials science) ; Polymer science ; Composite material ; Nanotechnology Polymer crystallization and properties ; Polymer Foaming and Composites ; Polymer Nanocomposites and Properties
Authors: Silvija Šafranko | Drago Šubarić | Igor Jerković | Stela Jokić
Source: Pharmaceuticals (review, 2023-07-29)
Field: Materials Science — Biomaterials

Citrus By-Products as a Valuable Source of Biologically Active Compounds with Promising Pharmaceutical, Biological and Biomedical Potential Citrus fruits processing results in the generation of huge amounts of citrus by-products, mainly peels, pulp, membranes, and seeds. Although they represent a major concern from both economical and environmental aspects, it is very important to emphasize that these by-products contain a rich source of value-added bioactive compounds with a wide spectrum of applications in the food, cosmetic, and pharmaceutical industries. The primary aim of this review is to highlight the great potential of isolated phytochemicals and extracts of individual citrus by-products with bioactive properties (e.g., antitumor, antimicrobial, antiviral, antidiabetic, antioxidant, and other beneficial activities with health-promoting abilities) and their potential in pharmaceutical, biomedical, and biological applications. This review on citrus by-products contains the following parts: structural and chemical characteristics; the utilization of citrus by-products; bioactivities of the present waxes and carotenoids, essential oils, pectins, and phenolic compounds; and citrus by-product formulations with enhanced biocactivities. A summary of the recent developments in applying citrus by-products for the treatment of different diseases and the protection of human health is also provided, emphasizing innovative methods for bioaccessibility enhancements (e.g., extract/component encapsulation, synthesis of biomass-derived nanoparticles, nanocarriers, or biofilm preparation). Based on the representative phytochemical groups, an evaluation of the recent studies of the past six years (from 2018 to 2023) reporting specific biological and health-promoting activities of citrus-based by-products is also provided. Finally, this review discusses advanced and modern approaches in pharmaceutical/biological formulations and drug delivery (e.g., carbon precursors for the preparation of nanoparticles with promising antimicrobial activity, the production of fluorescent nanoparticles with potential application as antitumor agents, and in cellular imaging). The recent studies implementing nanotechnology in food science and biotechnology could bring about new insights into providing innovative solutions for new pharmaceutical and medical discoveries. Nutraceutical ; Phytochemical ; Nanocarriers ; Antimicrobial ; Biotechnology ; Health benefits ; Chemistry ; Biochemical engineering ; Traditional medicine ; Drug delivery ; Food science ; Biology ; Medicine ; Biochemistry Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Phytochemicals and Antioxidant Activities
Authors: Xiqing Cheng | Yameng Xie | Guang Li | Zhiping Zheng | Qin Kuang
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Tailoring metal sites of FeCo-MOF nanozymes for significantly enhanced peroxidase-like activity A mixed metal–organic framework (FeCo-MOF-H 2 ) with excellent peroxidase-like catalytic activity was successfully prepared, which showed great application potential in the detection of H 2 O 2 and glutathione. Metal-organic framework ; Peroxidase ; Catalysis ; Glutathione peroxidase ; Metal ; Chemical engineering ; Materials science ; Chemistry ; Inorganic chemistry ; Glutathione ; Enzyme ; Physical chemistry ; Metallurgy ; Organic chemistry ; Adsorption Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Gengyu Xu | Adam Overvig | Yoshiaki Kasahara | Enrica Martini | S. Maci | Andrea Alù
Source: Nature Communications (article, 2023-07-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Arbitrary aperture synthesis with nonlocal leaky-wave metasurface antennas The emergence of new technological needs in 5 G/6 G networking and broadband satellite internet access amplifies the demand for innovative wireless communication hardware, including high-performance low-profile transceivers. In this context, antennas based on metasurfaces - artificial surfaces engineered to manipulate electromagnetic waves at will - represent highly promising solutions. In this article, we introduce leaky-wave metasurface antennas operating at micro/millimeter-wave frequencies that are designed using the principles of quasi-bound states in the continuum, exploiting judiciously tailored spatial symmetries that enable fully customized radiation. Specifically, we unveil additional degrees of control over leaky-wave radiation by demonstrating pointwise control of the amplitude, phase and polarization state of the metasurface aperture fields by carefully breaking relevant symmetries with tailored perturbations. We design and experimentally demonstrate metasurface antenna prototypes showcasing a variety of functionalities advancing capabilities in wireless communications, including single-input multi-output and multi-input multi-output near-field focusing, as well as far-field beam shaping. Broadband ; Computer science ; Physics ; Aperture (computer memory) ; Pointwise ; Polarization (electrochemistry) ; Wireless ; Reconfigurable antenna ; Context (archaeology) ; Antenna (radio) ; Optics ; Radiation pattern ; Telecommunications ; Acoustics Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Luna Tie | Wei‐xian Zhang | Zilong Deng
Source: Separation and Purification Technology (article, 2023-09-09)
Field: Materials Science — Biomaterials

Ferrous ion-induced cellulose nanocrystals/alginate bio-based hydrogel for high efficiency tetracycline removal Adsorption ; Chelation ; Hydrogen bond ; Chemistry ; Chemical engineering ; Cellulose ; Ferrous ; Composite number ; Tetracycline ; Inorganic chemistry ; Molecule ; Materials science ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Abhijeet Puri | Popat Mohite | Swati Patil | Vijay R. Chidrawar | Yogesh V. Ushir | Rajesh Dodiya | Sudarshan Singh
Source: Frontiers in Chemistry (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Facile green synthesis and characterization of Terminalia arjuna bark phenolic–selenium nanogel: a biocompatible and green nano-biomaterial for multifaceted biological applications Biogenic nanoparticle production is in demand as it is secure, has great promise, and is environmental friendly. This study aimed at green synthesis, characterization, and evaluation of <i>Terminalia arjuna</i> selenium nanoparticles (TA-SeNPs) for their antioxidant, antibacterial, anticancer activities, and their incorporation in gel for biomedical applications. The bio-reduction attributes of the <i>T. arjuna</i> (TA) bark extract were utilized to fabricate selenium nanoparticles. The TA bark extract is abundant in phenolics (193.63 ± 1.61 mg gallic acid equivalents/g), flavonoids (88.23 ± 0.39 mg quercetin equivalents/g), and tannins (109.46 ± 1.16 mg catechin equivalents/g), which perform as effective capping and stabilizing agents, thus enabling the fabrication of stable SeNPs. The fabrication of TA-SeNPs was corroborated by UV-visible spectra, which exhibited surface plasmon resonance at 291 nm. Transmission electron microscopy (TEM) and scanning electron microscopy (SEM) demonstrated nano-sized spherical TA-SeNPs with an average diameter ranging from 100 to 150 nm. Zeta potential analysis revealed that TA-SeNPs were negatively charged (-26.1 mV). X-ray diffraction presented amorphous TA-SeNPs with a quantification of 82.36 ± 10.2 μg/mL resulting from ICP-AES. The IC<sub>50</sub> 45.18 ± 0.11 μg/mL for the DPPH assay and 66.51% reducing power capacity values indicated that the TA-SeNPs possessed excellent radical scavenging efficacy. Moreover, the TA-SeNPs exhibited a broad spectrum of antimicrobial activity against potential pathogens. Additionally, the TA-SeNPs exhibited a dose-dependent cytotoxic effect on the MCF-7 breast cancer cell line, with an IC<sub>50</sub> of 23.41 μg/mL. Furthermore, the TA-SeNP-incorporated gel showed excellent spreadability, extrudability, and consistency with retention of antimicrobial properties and hydrophilic contact angle. As an outcome, TA-SeNPs offer the possibility of the formulation and growth of sustainably designed green SeNPs that can be produced, conserved, and marketed securely across the globe. Terminalia arjuna ; DPPH ; Nuclear chemistry ; Gallic acid ; Zeta potential ; Silver nanoparticle ; Nanoparticle ; Catechin ; Chemistry ; Polyphenol ; Surface plasmon resonance ; Bark (sound) ; Quercetin ; Antioxidant ; Materials science ; Organic chemistry ; Nanotechnology ; Terminalia ; Botany Nanoparticles: synthesis and applications ; Selenium in Biological Systems ; Phytochemicals and Medicinal Plants
Authors: Marie‐Claire Giel | Yuning Hong
Source: Aggregate (article, 2023-03-26)
Field: Materials Science — Materials Chemistry

Click chemistry in the design of AIEgens for biosensing and bioimaging Abstract The development of rapid, selective, and sensitive fluorescent sensors is essential for visualizing and quantifying biological molecules and processes in vitro, ex vitro, and in vivo, which is important for not only fundamental biological studies but the accurate diagnosis of diseases. The emerging field of activity‐based sensing (ABS), a sensing method that utilizes molecular reactivity for analyte detection possesses many advantages including high specificity, sensitivity and accuracy. The aggregation caused quenching phenomenon which occurs in most conventional fluorophores results in reduced labeling efficiency of the target analytes and low photobleaching resistance, therefore limiting the applications of the ABS strategy. In contrast, aggregation induced emission (AIE) active luminogens (AIEgens) provide exceptional molecular frameworks for ABS. Of the many reaction classes utilized in the AIEgen ABS approach, click chemistry has become increasing popular. In this review, the sensing concepts of the ABS approach with AIEgens and the principles of click chemistry are discussed, followed by a systematic summary of the application of specific click chemistry reactions in AIEgen ABS protocols for the detection of an array of target analytes. Furthermore, the utility of click chemistry in the construction of AIEgens for bioimaging will also be showcased throughout the review. Analyte ; Click chemistry ; Photobleaching ; Limiting ; Nanotechnology ; Biosensor ; Chemistry ; Combinatorial chemistry ; Fluorescence ; Materials science ; Chromatography Luminescence and Fluorescent Materials ; Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Vadym V. Levterov | Yaroslav Panasiuk | Kateryna Sahun | Oleksandr Stashkevych | Valentyn Badlo | Oleh Shablykin | Iryna V. Sadkova | Lina Bortnichuk | Oleksii Klymenko‐Ulianov | Yuliia Holota | Leonid Lachmann | Petro Borysko | Kateryna Horbatok | Iryna Bodenchuk | Yuliia Bas | Dmytro Dudenko | Pavel K. Mykhailiuk
Source: Nature Communications (article, 2023-10-02)
Field: Chemistry — Organic Chemistry

2-Oxabicyclo[2.2.2]octane as a new bioisostere of the phenyl ring The phenyl ring is a basic structural element in chemistry. Here, we show the design, synthesis, and validation of its new saturated bioisostere with improved physicochemical properties - 2-oxabicyclo[2.2.2]octane. The design of the structure is based on the analysis of the advantages and disadvantages of the previously used bioisosteres: bicyclo[1.1.1]pentane, bicyclo[2.2.2]octane, and cubane. The key synthesis step is the iodocyclization of cyclohexane-containing alkenyl alcohols with molecular iodine in acetonitrile. 2-Oxabicyclo[2.2.2]octane core is incorporated into the structure of Imatinib and Vorinostat (SAHA) drugs instead of the phenyl ring. In Imatinib, such replacement leads to improvement of physicochemical properties: increased water solubility, enhanced metabolic stability, and reduced lipophilicity. In Vorinostat, such replacement results in a new bioactive analog of the drug. This study enhances the repertoire of available saturated bioisosteres of (hetero)aromatic rings for the use in drug discovery projects. Bioisostere ; Octane ; Chemistry ; Ring (chemistry) ; Bicyclic molecule ; Acetonitrile ; Stereochemistry ; Moiety ; Combinatorial chemistry ; Drug discovery ; Organic chemistry ; Chemical synthesis Quinazolinone synthesis and applications ; Synthesis of β-Lactam Compounds ; Synthesis and Catalytic Reactions
Authors: Balkis Abdelaziz | Imen Chérif | Bouzid Gassoumi | Salvatore Patanè | Sahbi Ayachi
Source: The Journal of Physical Chemistry A (article, 2023-11-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer In this study, we report on the green fluorescence exhibited by nitrobenzofurazan-sulfide derivatives (NBD-S<i><sub>i</sub></i>, <i>i</i> = 1-4). The optical responses of these studied compounds in a polar methanol solvent were simulated by the use of time-dependent density functional theory (TD-DFT) employing the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) functional along with the 6-31G(d,p) basis set. The computed energy and oscillator strength (<i>f</i>) results complement the experimental results. The band gap was calculated as the difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO). Additionally, the density of states (DOS) was computed, providing a comprehensive understanding of the fundamental properties of these materials and further corroborating the experimental data. When the experimental data derived from ultraviolet/visible (UV/visible) and fluorescence spectroscopic techniques and those from simulated spectra are analyzed, the extracted values match up adequately. In addition, the NBD-sulfide compounds exhibit a large Stokes shift up to 85 nm in a polar methanol solvent. They are hypothesized to represent a novel paradigm of excited-state intramolecular charge transfer (ICT). To understand the intrinsic optical properties of NBD-S<i><sub>i</sub></i> materials, an ICT was identified, and its direction within the molecule was evaluated using the ratio of β<sup>vect</sup> and β<sub>total</sub>, values extracted from the computed nonlinear optical (NLO) properties. Moreover, the reduced density gradient (RDG)-based noncovalent interactions (NCIs) were employed to characterize the strength and type of NBD-Si interactions. Furthermore, noncovalent interactions were identified and categorized using the Quantum Theory of Atoms in Molecules (QTAIM) analysis. Ultimately, the combination of Hirshfeld surface analysis and DFT calculations was utilized to enhance the characterization and rationalization of these NCIs. Intramolecular force ; Density functional theory ; Chemistry ; HOMO/LUMO ; Molecular orbital ; Excited state ; Stokes shift ; Oscillator strength ; Basis set ; Computational chemistry ; Band gap ; Non-covalent interactions ; Fluorescence ; Molecule ; Chemical physics ; Spectral line ; Materials science ; Atomic physics ; Stereochemistry ; Physics ; Organic chemistry ; Quantum mechanics Nonlinear Optical Materials Research ; Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Studies
Authors: Shasha Meng | Ming Xu | Hanxi Guan | Cailing Chen | Peiyu Cai | Bo Dong | Wen-Shu Tan | Yu‐Hao Gu | Wen‐Qi Tang | Lan‐Gui Xie | Shuai Yuan | Yu Han | Xueqian Kong | Zhi‐Yuan Gu
Source: Nature Communications (article, 2023-09-02)
Field: Chemistry — Inorganic Chemistry

Anisotropic flexibility and rigidification in a TPE-based Zr-MOFs with scu topology Tetraphenylethylene (TPE)-based ligands are appealing for constructing metal-organic frameworks (MOFs) with new functions and responsiveness. Here, we report a non-interpenetrated TPE-based scu Zr-MOF with anisotropic flexibility, that is, Zr-TCPE (H<sub>4</sub>TCPE = 1,1,2,2-tetra(4-carboxylphenyl)ethylene), remaining two anisotropic pockets. The framework flexibility is further anisotropically rigidified by installing linkers individually at specific pockets. By individually installing dicarboxylic acid L<sub>1</sub> or L<sub>2</sub> at pocket A or B, the framework flexibility along the b-axis or c-axis is rigidified, and the intermolecular or intramolecular motions of organic ligands are restricted, respectively. Synergistically, with dual linker installation, the flexibility is completely rigidified with the restriction of ligand motion, resulting in MOFs with enhanced stability and improved separation ability. Furthermore, in situ observation of the flipping of the phenyl ring and its rigidification process is made by <sup>2</sup>H solid-state NMR. The anisotropic rigidification of flexibility in scu Zr-MOFs guides the directional control of ligand motion for designing stimuli-responsive emitting or efficient separation materials. Flexibility (engineering) ; Anisotropy ; Intermolecular force ; Ligand (biochemistry) ; Materials science ; Intramolecular force ; Linker ; Metal-organic framework ; Crystallography ; Nanotechnology ; Chemical physics ; Topology (electrical circuits) ; Chemistry ; Molecule ; Stereochemistry ; Computer science ; Physics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Dendrimers and Hyperbranched Polymers
Authors: Muhammad Noman | Temoor Ahmed | Jiaoyu Wang | Munazza Ijaz | Muhammad Shahid | Mohammad Shafiqul Islam | Azizullah | Irfan Manzoor | Dayong Li | Fengming Song
Source: Crop Health (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

Nano-enabled crop resilience against pathogens: potential, mechanisms and strategies Nanoparticles (NPs) have emerged as a revolutionary strategy in the field of agriculture, offering innovative solutions for enhancing plant health, disease management, and sustainable crop production. This review summarizes the multifaceted roles of NPs, synthesized chemically and biologically, in crop disease management, encompassing the NP modulation of plant immunity against pathogens, mechanisms of NP uptake, and potential applications in disease control. The integration of NPs as delivery vehicles for bioactive molecules, enabling targeted delivery of nutrients, hormones, RNA interference molecules, and chemical protectants for growth regulation and disease management, is also discussed in detail. The review also critically examines the safety and environmental considerations associated with the potential application of NPs in the agriculture sector, including environmental toxicity, fate, and risks. Future perspectives encompass precision agriculture, eco-friendly disease management, unraveling intricate plant-NP interactions, and the necessity for responsible innovation. At the nexus of nanotechnology and agriculture, this review underscores the transformative potential of NPs in revolutionizing plant health and crop disease management, while highlighting the importance of responsible application to ensure sustainable and resilient agricultural systems. Agriculture ; Sustainable agriculture ; Biotechnology ; Nexus (standard) ; Nanotechnology ; Plant disease ; Business ; Risk analysis (engineering) ; Environmental planning ; Biology ; Computer science ; Ecology ; Environmental science Nanoparticles: synthesis and applications ; Plant-Microbe Interactions and Immunity
Authors: Rubén Ramírez‐Grau | Arianna Melillo | Silvio Osella | Abdullah M. Asiri | Hermenegildo Garcı́a | Ana Primo
Source: Small Methods (article, 2023-02-25)
Field: Materials Science — Materials Chemistry

Green, HF‐Free Synthesis of MXene Quantum Dots and their Photocatalytic Activity for Hydrogen Evolution A general methodology to prepare MXene quantum dots (MxQDs) with yields over 20% by liquid-phase laser ablation of the MAX phase is reported. Mechanical and thermal shock by 532 nm laser pulses (7 ns fwhp, 50 mJ × pulse<sup>-1</sup> , 1 Hz pulse frequency) produces MAX etching and exfoliation to form MXene QDs, avoiding the use of HF. The process can be followed by absorption and emission spectroscopy and by dynamic laser scattering and it appears to be general, being applied to Ti<sub>3</sub> AlC<sub>2</sub> , Ti<sub>2</sub> AlC, Nb<sub>2</sub> AlC, and V<sub>2</sub> AlC MAX phases. Density functional theory calculations indicate that, depending on the surface terminal groups, the diminution of the MXene size to the nanometric scale makes it possible to control the band gap of the MXene. The photocatalytic activity of these MXene QDs for hydrogen evolution has been observed, reaching an H<sub>2</sub> production for the most efficient Ti<sub>3</sub> C<sub>2</sub> QDs as high as 2.02 mmol × g<sup>-1</sup> × h<sup>-1</sup> . Exfoliation joint ; Materials science ; Photocatalysis ; Laser ; Phase (matter) ; Absorption (acoustics) ; Etching (microfabrication) ; Quantum dot ; Hydrogen ; Density functional theory ; Hydrogen production ; Photochemistry ; Optoelectronics ; Nanotechnology ; Chemistry ; Optics ; Catalysis ; Graphene ; Composite material ; Organic chemistry ; Physics MXene and MAX Phase Materials ; Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications