jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qun Hao | Hongyu Lv | Haifei Ma | Xin Tang | Menglu Chen
Source: Materials (review, 2023-02-03)
Field: Materials Science — Materials Chemistry

Development of Self-Assembly Methods on Quantum Dots Quantum dot materials, with their unique photophysical properties, are promising zero-dimensional materials for encryption, display, solar cells, and biomedical applications. However, due to the large surface to volume ratio, they face the challenge of chemical instability and low carrier transport efficiency, which have greatly limited their reliability and utility. In light of the current development bottleneck of quantum dot materials, the chemical stability and physical properties can be effectively improved by the self-assembly method. This review will discuss the research progress of the self-assembly methods of quantum dots and analyze the advantages and disadvantages of those self-assembly methods. Furthermore, the scientific challenges and improvement in the self-assembly method of quantum dots are prospected. Quantum dot ; Bottleneck ; Nanotechnology ; Materials science ; Reliability (semiconductor) ; Self-assembly ; Computer science ; Physics ; Quantum mechanics Quantum Dots Synthesis And Properties ; Photonic Crystals and Applications ; Nanocluster Synthesis and Applications
Authors: Ashraq Mohammed Kadim | Khalid Haneen Abass | Karar Abdali | Sarab J. Musa
Source: Nano Biomedicine and Engineering (article, 2023-12-22)
Field: Materials Science — Polymers and Plastics

Effect of Loading Corn Starch Nanoparticles on the Morphological, Optical, and Dielectric Behaviors of PVA/PMMA/PAAm Polymer Blend for Optoelectronic and Antibacterial Applications The present study was conducted to explore the impact of corn starch nanoparticles (CSNPs) on the morphological, optical, and dielectric behaviors of the PVA/PMMA/PAAm (PPP) hybrid polymer matrix. The resultant PPP-CS nanocomposite films were synthesized employing the solvent casting procedure. Scanning electron microscope(SEM) images of the as-synthesized films revealed the successful embedding, homogeneity, and fine dispersion of CSNPs within the host PPP. No changes in the infrared ray(IR) band positions were seen upon embedding. The absorbance-<i>λ</i> chart illustrated an absorption band at 220 nm with red-shift toward higher wavelengths, which points out the semi crystalline structure of PPP-CS films. The optical coefficients were improved upon inclusion of CSNPs. The optical bandgap energy reduces from 4.50 to 4.12 eV as CSNPs’ weight percentage increases from 0 wt% to 4 wt%. Furthermore, the refractive index values for PPP-CS films are in the range of 0.5 and 2.5. The dielectric constants of the obtained films decreased with the increase in CSNPs, except for the conductivity. The embedding of a small amount of CSNPs into the hydrophilic matrix significantly improved the composite’s bioactivity. The inhibition zone diameters of <i>Staphylococcus aureus</i> bacteria were calculated to be 0, 26, and 32 mm for 0 wt%, 2 wt%, and 4 wt% CSNPs, respectively. The findings of this study are significant for the development of novel nanocomposite materials with antibacterial activity for optoelectronic device applications. Nanocomposite ; Materials science ; Dielectric ; Scanning electron microscope ; Absorbance ; Band gap ; Polymer ; Refractive index ; Starch ; Chemical engineering ; Analytical Chemistry (journal) ; Composite material ; Nuclear chemistry ; Chemistry ; Optoelectronics ; Organic chemistry ; Chromatography Polymer Nanocomposite Synthesis and Irradiation ; Dielectric materials and actuators ; Nanocomposite Films for Food Packaging
Authors: Emma Danelius | Guanhong Bu | Lianne H. E. Wieske | Tamir Gonen
Source: ACS Chemical Biology (article, 2023-11-09)
Field: Chemistry — Spectroscopy

MicroED as a Powerful Tool for Structure Determination of Macrocyclic Drug Compounds Directly from Their Powder Formulations Macrocycles are important drug leads with many advantages including the ability to target flat and featureless binding sites as well as to act as molecular chameleons and thereby reach intracellular targets. However, due to their complex structures and inherent flexibility, macrocycles are difficult to study structurally, and there are limited structural data available. Herein, we use the cryo-EM method MicroED to determine the novel atomic structures of several macrocycles that have previously resisted structural determination. We show that structures of similar complexity can now be obtained rapidly from nanograms of material and that different conformations of flexible compounds can be derived from the same experiment. These results will have an impact on contemporary drug discovery as well as natural product exploration. Flexibility (engineering) ; Drug discovery ; Natural product ; Molecular conformation ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Drug ; Computational biology ; Molecule ; Stereochemistry ; Materials science ; Biology ; Biochemistry ; Organic chemistry ; Mathematics Mass Spectrometry Techniques and Applications ; Enzyme Structure and Function ; HIV/AIDS drug development and treatment
Authors: Marina G. Shelyapina | D. Yu. Nefedov | A. O. Antonenko | G. A. Valkovskiy | Rosario I. Yocupicio-Gaxiola | Vitalii Petranovskii
Source: International Journal of Molecular Sciences (article, 2023-11-02)
Field: Chemistry — Inorganic Chemistry

Nanoconfined Water in Pillared Zeolites Probed by 1H Nuclear Magnetic Resonance Here, we report the results of our <sup>1</sup>H nuclear magnetic resonance study of the dynamics of water molecules confined in zeolites (mordenite and ZSM-5 structures) with hierarchical porosity (micropores in zeolite lamella and mesopores formed by amorphous SiO<sub>2</sub> in the inter-lamellar space). <sup>1</sup>H nuclear magnetic resonance (NMR) spectra show that water experiences complex behavior within the temperature range from 173 to 298 K. The temperature dependence of <sup>1</sup>H spin-lattice relaxation evidences the presence of three processes with different activation energies: freezing (about 30 kJ/mol), fast rotation (about 10 kJ/mol), and translational motion of water molecules (23.6 and 26.0 kJ/mol for pillared mordenite and ZSM-5, respectively). For translational motion, the activation energy is markedly lower than for water in mesoporous silica or zeolites with similar mesopore size but with disordered secondary porosity. This indicates that the process of water diffusion in zeolites with hierarchical porosity is governed not only by the presence of mesopores, but also by the mutual arrangement of meso- and micropores. The translational motion of water molecules is determined mainly by zeolite micropores. Mesoporous material ; Mordenite ; Zeolite ; Porosity ; Amorphous solid ; Molecule ; Chemistry ; Lamellar structure ; Solid-state nuclear magnetic resonance ; Materials science ; Translational motion ; Nuclear magnetic resonance ; Crystallography ; Chemical physics ; Catalysis ; Organic chemistry Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Mesoporous Materials and Catalysis
Authors: Sargol Okhovatian | Amid Shakeri | Locke Davenport Huyer | Milica Radisic
Source: Biomacromolecules (review, 2023-08-28)
Field: Materials Science — Biomaterials

Elastomeric Polyesters in Cardiovascular Tissue Engineering and Organs-on-a-Chip Cardiovascular tissue constructs provide unique design requirements due to their functional responses to substrate mechanical properties and cyclic stretching behavior of cardiac tissue that requires the use of durable elastic materials. Given the diversity of polyester synthesis approaches, an opportunity exists to develop a new class of biocompatible, elastic, and immunomodulatory cardiovascular polymers. Furthermore, elastomeric polyester materials have the capability to provide tailored biomechanical synergy with native tissue and hence reduce inflammatory response <i>in vivo</i> and better support tissue maturation <i>in vitro</i>. In this review, we highlight underlying chemistry and design strategies of polyester elastomers optimized for cardiac tissue scaffolds. The major advantages of these materials such as their tunable elasticity, desirable biodegradation, and potential for incorporation of bioactive compounds are further expanded. Unique fabrication methods using polyester materials such as micromolding, 3D stamping, electrospinning, laser ablation, and 3D printing are discussed. Moreover, applications of these biomaterials in cardiovascular organ-on-a-chip devices and patches are analyzed. Finally, we outline unaddressed challenges in the field that need further study to enable the impactful translation of soft polyesters to clinical applications. Polyester ; Elastomer ; Tissue engineering ; Materials science ; Biocompatible material ; Nanotechnology ; Electrospinning ; Biomedical engineering ; Polymer ; Composite material ; Engineering Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Bone Tissue Engineering Materials
Authors: Shiqun Chen | Shasha Li | Yili Wang | Zuohong Chen | Hao Wang | Xiaodong Zhang
Source: Advanced NanoBiomed Research (article, 2023-11-23)
Field: Materials Science — Materials Chemistry

Gold Nanoclusters for Tumor Diagnosis and Treatment Nanomedicine shows remarkable potential to improve the efficacy of diagnosis and treatment of tumors, utilizing nanotechnologies and nanomaterials. Gold nanoclusters (AuNCs) have emerged as a highly promising option due to their exceptional optical and enzyme‐mimicking catalytic activities as well as good biocompatibility. The renal clearable clusters can enrich in the tumors upon their enhanced permeability and retention properties, which benefits the tumor‐related applications. The fluorescence of AuNCs in the second near‐infrared region possesses extraordinary penetration depth and high temporal–spatial resolution, enabling excellent in vivo imaging and real‐time monitoring of pathological process. AuNC‐based nanoplatforms represent a paradigm of integrated, efficient, intelligent, and safe treatment strategy, extending personalized tumor therapy. Meanwhile, the optical and biocatalytic properties can be modulated by adopting the atom/ligand engineering, which further enhances the efficacy of AuNCs. Herein, the advances of AuNCs in the field of diagnosis and treatment of tumors are summarized and the directions to be improved are proposed to promote the clinical translation of the AuNCs. Nanoclusters ; Nanomedicine ; Nanotechnology ; Biocompatibility ; Materials science ; Nanomaterials ; Nanoparticle ; Computer science Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Shireen Zangana | Tomáš Lednický | Attila Bonyár
Source: Chemosensors (article, 2023-04-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Three Generations of Surface Nanocomposites Based on Hexagonally Ordered Gold Nanoparticle Layers and Their Application for Surface-Enhanced Raman Spectroscopy The fabrication technology of surface nanocomposites based on hexagonally ordered gold nanoparticle (AuNP) layers (quasi-arrays) and their possible application as surface-enhanced Raman spectroscopy (SERS) substrates are presented in this paper. The nanoparticle layers are prepared using a nanotextured template formed by porous anodic alumina (PAA) and combined with gold thin-film deposition and subsequent solid-state dewetting. Three types of hexagonal arrangements were prepared with different D/D0 values (where D is the interparticle gap, and D0 is the diameter of the ellipsoidal particles) on a large surface area (~cm2 range), namely, 0.65 ± 0.12, 0.33 ± 0.10 and 0.21 ± 0.09. The transfer of the particle arrangements to transparent substrates was optimized through three generations, and the advantages and disadvantages of each transfer technology are discussed in detail. Such densely packed nanoparticle arrangements with high hot-spot density and tunable interparticle gaps are very beneficial for SERS applications, as demonstrated with two practical examples. The substrate-based enhancement factor of the nanocomposites was determined experimentally using a DNA monolayer and was found to be between 4 × 104 and 2 × 106 for the different particle arrangements. We also determined the sensing characteristics of a small dye molecule, rhodamine 6G (R6G). By optimizing the experimental conditions (e.g., optimizing the laser power and the refractive index of the measurement medium with an ethylene-glycol/water mixture), concentrations as low as 10−16 M could be detected at 633 nm excitation. Materials science ; Rhodamine 6G ; Dewetting ; Raman spectroscopy ; Nanoparticle ; Colloidal gold ; Surface-enhanced Raman spectroscopy ; Nanotechnology ; Chemical engineering ; Ethylene glycol ; Particle (ecology) ; Nanocomposite ; Thin film ; Raman scattering ; Optics ; Fluorescence Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials and Printing Technologies ; Plasmonic and Surface Plasmon Research
Authors: Cesare Berton | Cristian Pezzato
Source: European Journal of Organic Chemistry (article, 2023-02-27)
Field: Materials Science — Materials Chemistry

Photoacidity of Indolinospirobenzopyrans in Water Abstract The reversible isomerism of indolinospirobenzopyrans is perhaps among the most studied phenomena in the field of molecular switches. Although they began to gain attention as early as 70 years ago following the seminal work of Hirshberg and Fischer, who were the first to recognize their photochromic behaviours, their implementation as photoacids emerged prominently only in the last decade. In this Review, we contextualize the prerequisites underlying the photo‐triggered proton release that occurs in these molecular switches, highlighting the most recent advances in their characterization and application as “metastable‐state photoacids” in water. Photochromism ; Chemistry ; Metastability ; Proton ; Characterization (materials science) ; Nanotechnology ; Astrobiology ; Chemical physics ; Photochemistry ; Organic chemistry ; Materials science ; Physics Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Sensors and Ion Detection
Authors: James E. Hallett | Kieran J. Agg | Susan Perkin
Source: Proceedings of the National Academy of Sciences (article, 2023-02-14)
Field: Chemistry — Physical and Theoretical Chemistry

Zwitterions fine-tune interactions in electrolyte solutions Cellular organisms regulate electrolyte composition in the cytosol to optimize intracellular molecular interactions at the same time as balancing external osmotic pressure. While osmotic pressure can be tuned using multiple ionic, zwitterionic, and nonionic solutes, interactions between proteins and other macromolecules are sensitive to the precise composition of the medium. Nonetheless, the roles of individual ions and nonionic solutes in mediating cellular interactions remain relatively unexplored, and standard buffer solutions used in laboratory studies often contain only a few simple salts. Here, we report on model experiments investigating the combined effect of ionic and zwitterionic solutes on interaction forces across electrolytes, revealing a clear role for zwitterions in modifying interactions compared to simple salt solutions. First, we find that zwitterions act to disrupt water layering at interfaces, leading to smoothed interaction potentials. Second, we find that zwitterions strengthen electrostatic repulsions by enhancing effective surface charge. Third, zwitterions enhance the effective dielectric permittivity of the solution, and this "dielectricizer" effect extends the range of electrostatic repulsions compared to solutions without zwitterion present. The latter two effects are likely important in stabilizing proteins and other macromolecules when external osmotic and mechanical pressure are very high and simple ionic solutes alone would lead to collapse. Electrolyte ; Computer science ; Chemical engineering ; Chemistry ; Engineering ; Physical chemistry ; Electrode Electrostatics and Colloid Interactions ; Spectroscopy and Quantum Chemical Studies ; Nanopore and Nanochannel Transport Studies
Authors: Ahmed H. Bakheit | Hatem A. Abuelizz | Rashad Al‐Salahi
Source: Crystals (article, 2023-07-12)
Field: Chemistry — Organic Chemistry

A DFT Study and Hirshfeld Surface Analysis of the Molecular Structures, Radical Scavenging Abilities and ADMET Properties of 2-Methylthio(methylsulfonyl)-[1,2,4]triazolo [1,5-a]quinazolines: Guidance for Antioxidant Drug Design Optimisation at B3LYP/6-311G(d,p) was used in a DFT study of the characteristics of 2-methylthio(methylsulfonyl)-triazoloquinazolines (1, 2). The design-critical role of intramolecular hydrogen bonding in stabilising both structures is emphasised. The stability of a crystal is a consequence of interactions between its molecules. According to the global index, 2-methylthio-triazoloquinazoline (1) is more electrophilic and reactive, while 2-methylsulfonyl-triazoloquinazoline (2) is more electrophilic and less reactive. Electrophilic, nucleophilic, and radicalophilic sites, polarizable atoms, and charge distributions are all identified by local descriptors. Consistent with crystal structures, negative potentials imply 1 and 2 hydrogen bond acceptors, whereas positive potentials indicate donor capabilities. Antioxidant activity may be enabled via radical stabilisation, as suggested by radicalophilic features such as hydrogen atom donors, resonance, and antioxidants. H7, H8, and H9 atoms in triazoloquinazolines 1 and 2 have been hypothesised to contribute to the compounds’ antioxidant activity through HAT, SPLET, and SET-PT mechanisms. Calculations provide insights into stability, reactivity, electrostatic profiles, radical stabilization ability, toxicity risks. Radical stabilizing ability, reactive site hierarchies suggest possible antioxidant mechanisms. ADMET profiles identify challenges impacting candidate suitability. Electrophile ; Chemistry ; Intramolecular force ; Reactivity (psychology) ; Nucleophile ; Computational chemistry ; Hydrogen bond ; Molecule ; Antioxidant ; Hydrogen atom ; Stereochemistry ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Group (periodic table) ; Catalysis Free Radicals and Antioxidants ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Hebatallah S. Barakat | May S. Freag | Sarah M Gaber | Affaf Al Oufy | Ossama Y. Abdallah
Source: Drug Design Development and Therapy (article, 2023-04-01)
Field: Materials Science — Biomaterials

Development of Verapamil Hydrochloride-loaded Biopolymer-based Composite Electrospun Nanofibrous Mats: In vivo Evaluation of Enhanced Burn Wound Healing without Scar Formation The developed nanofibrous mats combined the beneficial properties of the biopolymers and verapamil HCl to provide an increased functionality by exploiting the unique advantages of nanofibers in wound healing at a small dose proved to be insufficient in case of the conventional dosage form. Wound healing ; Biopolymer ; In vivo ; Burn wound ; Verapamil ; Electrospinning ; Biomedical engineering ; Composite number ; Materials science ; Chemistry ; Surgery ; Composite material ; Medicine ; Polymer ; Calcium Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Wound Healing and Treatments
Authors: Lucija Vujević | Bahar Karadeniz | Nikola Cindro | Andraž Krajnc | Gregor Mali | Matjaž Mazaj | Stanislav M. Avdoshenko | Alexey A. Popov | Dijana Žilić | Krunoslav Užarević | Marina Kveder
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Improving the molecular spin qubit performance in zirconium MOF composites by mechanochemical dilution and fullerene encapsulation Enlarging the quantum coherence times and gaining control over quantum effects in real systems are fundamental for developing quantum technologies. Molecular electron spin qubits are particularly promising candidates for realizing quantum information processing due to their modularity and tunability. Still, there is a constant search for tools to increase their quantum coherence times. Here we present how the mechanochemical introduction of active spin qubits in the form of 10% diluted copper(ii)-porphyrins in the diamagnetic PCN-223 and MOF-525 zirconium-MOF polymorph pair can be achieved. Furthermore, the encapsulation of fullerene during the MOF synthesis directs the process exclusively toward the rare PCN-223 framework with a controllable amount of fullerene in the framework channels. In addition to the templating role, the incorporation of fullerene increases the electron spin-lattice and phase-memory relaxation times, <i>T</i><sub>1</sub> and <i>T</i><sub>m</sub>. Besides decreasing the amount of nuclear spin-bearing solvent guests in the non-activated qubit frameworks, the observed improved relaxation times can be rationalized by modulating the phonon density of states upon fullerene encapsulation. Fullerene ; Qubit ; Chemical physics ; Quantum ; Materials science ; Nanotechnology ; Encapsulation (networking) ; Chemistry ; Quantum mechanics ; Physics ; Organic chemistry Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Nilam Qureshi | Chang‐Ho Choi | Jaehyeok Doh
Source: Advanced Materials Technologies (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Expediting High‐Yield Mxene Carbides and Nitrides Synthesis for Next‐Generation 2D Materials Abstract This research aims to enhance MXene (Ti 3 C 2 T x ) synthesis from MAX phases (Ti 3 AlC 2 ) through a hydro‐solvothermal exfoliation process, with a focus on reducing time and temperature requirements. Prior hydrothermal studies have encountered challenges due to high reaction temperatures. In comparison to previous research, this work achieves superior results at lower temperatures. Two optimized MXene preparation routes are investigated and the etchant's impact on MXene surface chemistry is analyzed. Comprehensive X‐ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X‐ray Spectroscopy (EDS), X‐ray Photoelectron Spectroscopy (XPS), Fourier transform infrared (FTIR), Raman spectroscopy, and Atomic Force Microscopy (AFM) analyses provide insights into hydrosolvothermal synthesis (H‐Ti 3 C 2 T x ) multilayers(ML), confirming/challenging recent spectroscopic assignments. Remarkably, hydro‐solvothermal treatment induces significant changes in surface composition, increasing hydroxyl (─OH) groups without oxidation and reducing fluorine (─F) groups on the H‐ Ti 3 C 2 T x surface. These study's results hold promise for applications in energy storage and electromagnetic wave shielding. This research accomplishes three main objectives: i) secures hydrothermal synthesis of two‐ dimensional (2D) MXenes, ii) efficiently utilizes lithium fluroide‐ hydrochloric acid (LiF−HCl) etching for high‐quality MXene flakes with minimal defects, and iii) understands hydro‐solvothermal kinetics. This approach advances MXene synthesis with enhanced material quality and production efficiency (&gt;98%), in a more eco‐friendly and safer manner. This eco‐conscious synthesis underscores MXene's versatility and eco‐friendly methods' significance, reshaping MXene exploration and sustainable material synthesis, with potential implications for future electrochemical applications. X-ray photoelectron spectroscopy ; Materials science ; Raman spectroscopy ; Chemical engineering ; Fourier transform infrared spectroscopy ; Nanotechnology ; Hydrothermal synthesis ; Nuclear chemistry ; Hydrothermal circulation ; Chemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene and Nanomaterials Applications