jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liangyu Lu | Mengyu Ma | Chengtao Gao | Hongwei Li | Long Li | Fuping Dong | Yuzhu Xiong
Source: Pharmaceutics (article, 2020-01-25)
Field: Chemistry — Inorganic Chemistry

Metal Organic Framework@Polysilsesequioxane Core/Shell-Structured Nanoplatform for Drug Delivery Modern pharmaceutics requires novel drug loading platforms with high drug loading capacity, controlled release, high stability, and good biocompacity. Metal–organic frameworks (MOFs) show promising applications in biomedicine owing to their extraordinarily high surface area, tunable pore size, and adjustable internal surface properties. However, MOFs have low stability due to weak coordinate bonding and limited biocompatibility, limiting their bioapplication. In this study, we fabricated MOFs/polysilsesquioxane (PSQ) nanocomposites and utilized them as drug carriers. Amine-functionalized MOF (UiO-66-NH2) nanoparticles were synthesized and encapsulated with epoxy-functionalized polysilsesquioxane layer on the surface via a facile process. MOFs possessed high surface area and regular micropores, and PSQs offered stability, inertness, and functionality. The obtained UiO-66-NH2@EPSQ nanocomposites were utilized as carriers for ibuprofen, a drug with carboxylic groups on the surface, and demonstrated high drug loading capacity and well-controlled release property. The UiO-66-NH2@EPSQ nanocomposite exhibited low cytotoxicity to HeLa cells within a wide concentration range of 10–100 µg/mL, as estimated by the MTT method. The UiO-66-NH2@EPSQ drug release system could be a potential platform in the field of controlled drug delivery. Biocompatibility ; Drug delivery ; Nanocomposite ; Pharmaceutics ; Materials science ; Nanotechnology ; Metal-organic framework ; Chemical engineering ; Drug carrier ; Surface modification ; Nanoparticle ; Chemistry ; Adsorption ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Boron and Carbon Nanomaterials Research
Authors: Noam Y. Steinman | Noam Y. Bentolila | Abraham J. Domb
Source: Polymers (article, 2020-10-15)
Field: Materials Science — Biomaterials

Effect of Molecular Weight on Gelling and Viscoelastic Properties of Poly(caprolactone)–b-Poly(ethylene glycol)–b-Poly(caprolactone) (PCL–PEG–PCL) Hydrogels Hydrogels based on poly(caprolactone)-<i>b</i>-poly(ethylene glycol)-<i>b</i>-poly(caprolactone) (PCL-PEG-PCL) have been evaluated extensively as potential injectable fillers or depots for controlled release of drugs. Common drawbacks of these copolymer systems include instability of aqueous solutions and low mechanical strength of gels, issues which are commonly overcome by adding pendant groups to the end of the copolymer chains. Here, a systematic study of the effects of increasing polymer molecular weight (MW) is presented, utilizing PEG blocks of MW 2, 4 or 8 kDa. Triblock copolymers were prepared by the ring-opening polymerization of Ɛ-caprolactone by PEG. Copolymers prepared with PEG MW 2 kDa did not form hydrogels at any copolymer molecular weight. Copolymers prepared with PEG MW 4 kDa formed gels at MW between 11 and 13.5 kDa, and copolymers prepared with PEG MW 8 kDa formed gels at MW between 16 and 18 kDa. Copolymers with PEG block 8 kDa formed hydrogels with high viscosity (17,000 Pa·s) and mechanical strength (G' = 14,000 Pa). The increased gel strength afforded by increased molecular weight represents a simple modification of the reactants used in the reaction feed without added synthetic or purification steps. Shear-thinning of PCL-PEG-PCL triblock copolymer hydrogels allowed for injection through a standard 23G syringe, allowing for potential use as dermal fillers or drug delivery depots. Caprolactone ; Ethylene glycol ; PEG ratio ; Self-healing hydrogels ; Polymer chemistry ; Materials science ; Viscoelasticity ; Poly ethylene ; Chemical engineering ; Polymer ; Ethylene ; Chemistry ; Polymerization ; Organic chemistry ; Composite material ; Catalysis biodegradable polymer synthesis and properties ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Maria Spiliopoulou | Alexandros Valmas | Dimitris-Panagiotis Triandafillidis | Christos Kosinas | Andrew N. Fitch | Fotini Karavassili | I. Margiolaki
Source: Crystals (article, 2020-01-21)
Field: Materials Science — Materials Chemistry

Applications of X-ray Powder Diffraction in Protein Crystallography and Drug Screening Providing fundamental information on intra/intermolecular interactions and physicochemical properties, the three-dimensional structural characterization of biological macromolecules is of extreme importance towards understanding their mechanism of action. Among other methods, X-ray powder diffraction (XRPD) has proved its applicability and efficiency in numerous studies of different materials. Owing to recent methodological advances, this method is now considered a respectable tool for identifying macromolecular phase transitions, quantitative analysis, and determining structural modifications of samples ranging from small organics to full-length proteins. An overview of the XRPD applications and recent improvements related to the study of challenging macromolecules and peptides toward structure-based drug design is discussed. This review congregates recent studies in the field of drug formulation and delivery processes, as well as in polymorph identification and the effect of ligands and environmental conditions upon crystal characteristics. These studies further manifest the efficiency of protein XRPD for quick and accurate preliminary structural characterization. Powder diffraction ; Macromolecule ; Characterization (materials science) ; Crystallography ; Materials science ; Drug ; Chemistry ; Diffraction ; Nanotechnology ; Intermolecular force ; Molecule ; Organic chemistry ; Biochemistry ; Medicine ; Physics X-ray Diffraction in Crystallography ; Crystallography and molecular interactions ; Enzyme Structure and Function
Authors: Génesis Osorio-Toribio | Miriam de J. Velásquez‐Hernández | Paulo G. M. Mileo | J. Antonio Zárate | Javier Águila-Rosas | Gerardo Leyva‐Gómez | Roberto Sánchez‐Sánchez | Jonathan J. Magaña | Mario Alberto Pérez-Díaz | Isabel Abánades Lázaro | Ross S. Forgan | Guillaume Maurin | Enrique Lima | Ilich A. Ibarra
Source: iScience (article, 2020-05-10)
Field: Chemistry — Inorganic Chemistry

Controlled Transdermal Release of Antioxidant Ferulate by a Porous Sc(III) MOF The Sc(III) MOF-type MFM-300(Sc) is demonstrated in this study to be stable under physiological conditions (PBS), biocompatible (to human skin cells), and an efficient drug carrier for the long-term controlled release (through human skin) of antioxidant ferulate. MFM-300(Sc) also preserves the antioxidant pharmacological effects of ferulate while enhancing the bio-preservation of dermal skin fibroblasts, during the delivery process. These discoveries pave the way toward the extended use of Sc(III)-based MOFs as drug delivery systems (DDSs). Transdermal ; Antioxidant ; Chemistry ; Biocompatible material ; Drug delivery ; Human skin ; Controlled release ; Nanotechnology ; Pharmacology ; Biomedical engineering ; Biochemistry ; Materials science ; Organic chemistry ; Medicine Metal-Organic Frameworks: Synthesis and Applications ; Sulfur Compounds in Biology ; Dendrimers and Hyperbranched Polymers
Authors: Johanna Engelke | Bryan T. Tuten | Ralf Schweins | Hartmut Komber | Leonie Barner | Laura Plüschke | Christopher Barner‐Kowollik | Albena Lederer
Source: Polymer Chemistry (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

An in-depth analysis approach enabling precision single chain nanoparticle design The synthesis of single chain nanoparticles (SCNPs) is a vibrant field in macromolecular science. However, to achieve an in-depth understanding of the nature of intramolecular polymer folding, a step-change in the methodologies for SCNP analysis is required. Single chain ; Nanoparticle ; Chain (unit) ; Intramolecular force ; Folding (DSP implementation) ; Polymer ; Field (mathematics) ; Macromolecule ; Computer science ; Nanotechnology ; Materials science ; Chemistry ; Mathematics ; Engineering ; Physics ; Mechanical engineering ; Stereochemistry ; Organic chemistry Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Polymer crystallization and properties
Authors: Bailey Blessing | Cory Trout | Abneris Morales | Karleena Rybacki | Stacy A. Love | Guillaume Lamoureux | Sean M. O’Malley | Xiao Hu | David Salas‐de la Cruz
Source: International Journal of Molecular Sciences (article, 2020-06-30)
Field: Materials Science — Biomaterials

The Impact of Composition and Morphology on Ionic Conductivity of Silk/Cellulose Bio-Composites Fabricated from Ionic Liquid and Varying Percentages of Coagulation Agents Blended biocomposites created from the electrostatic and hydrophobic interactions between polysaccharides and structural proteins exhibit useful and unique properties. However, engineering these biopolymers into applicable forms is challenging due to the coupling of the material's physicochemical properties to its morphology, and the undertaking that comes with controlling this. In this particular study, numerous properties of the <i>Bombyx</i> <i>mori</i> silk and microcrystalline cellulose biocomposites blended using ionic liquid and regenerated with various coagulation agents were investigated. Specifically, the relationship between the composition of polysaccharide-protein bio-electrolyte membranes and the resulting morphology and ionic conductivity is explored using numerous characterization techniques, including scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), thermal gravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray scattering, atomic force microscopy (AFM) based nanoindentation, and dielectric relaxation spectroscopy (DRS). The results revealed that when silk is the dominating component in the biocomposite, the ionic conductivity is higher, which also correlates with higher β-sheet content. However, when cellulose becomes the dominating component in the biocomposite, this relationship is not observed; instead, cellulose semicrystallinity and mechanical properties dominate the ionic conduction. Ionic liquid ; Cellulose ; Morphology (biology) ; SILK ; Composite material ; Materials science ; Ionic conductivity ; Composition (language) ; Coagulation ; Chemical engineering ; Chemistry ; Electrolyte ; Organic chemistry ; Catalysis ; Electrode ; Medicine ; Biology Silk-based biomaterials and applications ; Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Deborah A. Smithen | Susan Monro | Mitch Pinto | John A. Roque | Roberto M. Diaz‐Rodriguez | H. Yin | Colin G. Cameron | Alison Thompson | Sherri A. McFarland
Source: Chemical Science (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Bis[pyrrolyl Ru( <scp>ii</scp> )] triads: a new class of photosensitizers for metal–organic photodynamic therapy A new family of ten dinuclear Ru(ii) complexes based on the bis[pyrrolyl Ru(ii)] triad scaffold, where two Ru(bpy)<sub>2</sub> centers are separated by a variety of organic linkers, was prepared to evaluate the influence of the organic chromophore on the spectroscopic and <i>in vitro</i> photodynamic therapy (PDT) properties of the compounds. The bis[pyrrolyl Ru(ii)] triads absorbed strongly throughout the visible region, with several members having molar extinction coefficients (<i>ε</i>) ≥ 10<sup>4</sup> at 600-620 nm and longer. Phosphorescence quantum yields (<i>Φ</i> <sub>p</sub>) were generally less than 0.1% and in some cases undetectable. The singlet oxygen quantum yields (<i>Φ</i> <sub>Δ</sub>) ranged from 5% to 77% and generally correlated with their photocytotoxicities toward human leukemia (HL-60) cells regardless of the wavelength of light used. Dark cytotoxicities varied ten-fold, with EC<sub>50</sub> values in the range of 10-100 μM and phototherapeutic indices (PIs) as large as 5400 and 260 with broadband visible (28 J cm<sup>-2</sup>, 7.8 mW cm<sup>-2</sup>) and 625 nm red (100 J cm<sup>-2</sup>, 42 mW cm<sup>-2</sup>) light, respectively. The bis[pyrrolyl Ru(ii)] triad with a pyrenyl linker (<b>5h</b>) was especially potent, with an EC<sub>50</sub> value of 1 nM and PI > 27 000 with visible light and subnanomolar activity with 625 nm light (100 J cm<sup>-2</sup>, 28 mW cm<sup>-2</sup>). The lead compound <b>5h</b> was also tested in a tumor spheroid assay using the HL60 cell line and exhibited greater photocytotoxicity in this more resistant model (EC<sub>50</sub> = 60 nM and PI > 1200 with 625 nm light) despite a lower dark cytotoxicity. The <i>in vitro</i> PDT effects of <b>5h</b> extended to bacteria, where submicromolar EC<sub>50</sub> values and PIs >300 against <i>S. mutans</i> and <i>S. aureus</i> were obtained with visible light. This activity was attenuated with 625 nm red light, but PIs were still near 50. The ligand-localized <sup>3</sup>ππ* state contributed by the pyrenyl linker of <b>5h</b> likely plays a key role in its phototoxic effects toward cancer cells and bacteria. Photodynamic therapy ; Chemistry ; Metal ; Ruthenium ; Combinatorial chemistry ; Stereochemistry ; Medicinal chemistry ; Organic chemistry ; Catalysis Porphyrin and Phthalocyanine Chemistry ; Photodynamic Therapy Research Studies ; Metal complexes synthesis and properties
Authors: L. Schrottke | Xiang Lü | Benjamin Röben | K. Biermann | Till Hagelschuer | Martin Wienold | Heinz‐Wilhelm Hübers | Mario Hannemann | J. H. van Helden | J. Röpcke | H. T. Grahn
Source: IEEE Transactions on Terahertz Science and Technology (article, 2020-03-01)
Field: Chemistry — Spectroscopy

High-Performance GaAs/AlAs Terahertz Quantum-Cascade Lasers For Spectroscopic Applications We have developed terahertz (THz) quantum-cascade lasers (QCLs) based on GaAs/AlAs heterostructures for application-defined emission frequencies between 3.4 and 5.0 THz. Due to their narrow line width and rather large intrinsic tuning range, these THz QCLs can be used as local oscillators in airborne or satellite-based astronomical instruments or as radiation sources for high-resolution absorption spectroscopy, which is expected to allow for a quantitative determination of the density of atoms and ions in plasma processes. The GaAs/AlAs THz QCLs can be operated in mechanical cryocoolers and even in miniature cryocoolers due to the comparatively high wall-plug efficiency of around 0.2% and typical current densities below 500 A/cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> . These lasers emit output powers of more than 1 mW at operating temperatures up to about 70 K, which is sufficient for most of the abovementioned applications. Terahertz radiation ; Cascade ; Cryocooler ; Laser ; Optoelectronics ; Photomixing ; Quantum cascade laser ; Spectroscopy ; Materials science ; Gallium arsenide ; Terahertz spectroscopy and technology ; Physics ; Optics ; Far-infrared laser ; Chemistry Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Terahertz technology and applications
Authors: Sumayah Bashir | Vivek Sharma | Suresh Kumar | Zahed Ghelichkhah | I.B. Obot | Ashish Kumar
Source: Portugaliae electrochimica acta (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Inhibition Performances of Nicotinamide Against Aluminum Corrosion in an Acidic Medium The non-toxic anticorrosion properties of nicotinamide have been studied on aluminum in an acidic medium. The techniques included weight loss method, electrochemical measurements, quantum chemical calculations, Monte Carlo simulation, infra-red spectroscopy and scanning electron microscopy. This study gathers information about the inhibitor molecule adsorption onto the surface of metal specimens. Thermodynamic parameters were utilized to predict the adsorption mechanism. The dependence of corrosion inhibition efficiency on various parameters was examined, and it was seen that the increase in the inhibitor concentration and in temperature led to an increase in the inhibition efficiency. The dipole moment and EHOMO-ELUMO influenced the inhibition efficiency, which was observed by quantum chemical studies. Nicotinamide ; Corrosion ; Aluminium ; Chemistry ; Materials science ; Nuclear chemistry ; Metallurgy ; Biochemistry Anodic Oxide Films and Nanostructures
Authors: Yuhao Wu | Lei Kang | Huaguang Bao | Douglas H. Werner
Source: ACS Photonics (article, 2020-08-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploiting Topological Properties of Mie-Resonance-Based Hybrid Metasurfaces for Ultrafast Switching of Light Polarization The Mie resonances of high-index nanostructures offer the possibility of manipulating light with extremely low loss. Enhanced optical magnetism, with a concomitant significant increase in the quality factor, can be achieved in high-index metasurfaces by adding a highly reflective backplane to the system. Here, we show that Mie-resonance-based hybrid metasurfaces consisting of an array of amorphous silicon nanodisks on a gold backplane can be used to manipulate light polarization upon reflection. Reflection matrix analysis reveals the nontrivial topological property associated with the Mie resonance of individual nanodisks. The topologically protected polarization conversion effect allows the generation of abundant and diverse polarization in the reflected waves by varying the incident wavevector. By presenting proof-of-concept demonstrations based on nonlinear modeling, we further show that the considered hybrid metasurfaces can serve as a platform for ultrafast all-optical polarization switching of near-infrared light. The topological nature of the metasurfaces’ response offers great flexibility in polarization generation and dynamic modulation. Polarization (electrochemistry) ; Ultrashort pulse ; Circular polarization ; Materials science ; Optics ; Optoelectronics ; Backplane ; Metamaterial ; Mie scattering ; Physics ; Light scattering ; Scattering ; Laser ; Computer science Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Yael Gutiérrez | Maria M. Giangregorio | Fabio Palumbo | F. González | April S. Brown | Fernando Moreno | María Losurdo
Source: Nano Letters (article, 2020-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sustainable and Tunable Mg/MgO Plasmon-Catalytic Platform for the Grand Challenge of SF<sub>6</sub> Environmental Remediation Sulfur hexafluoride (SF6) is one of the most harmful greenhouse gases producing environmental risks. Therefore, developing ways of degrading SF6 without forming hazardous products is increasingly important. Herein, we demonstrate for the first time the plasmon-catalytic heterogeneous degradation of SF6 into nonhazardous MgF2 and MgSO4 products by nontoxic and sustainable plasmonic magnesium/magnesium oxide (Mg/MgO) nanoparticles, which are also effective as a plasmon-enhanced SF6 chemometric sensor. The main product depends on the excitation wavelength; when the localized surface plasmon resonance (LSPR) is in the ultraviolet, then MgF2 forms, while visible light LSPR results in MgSO4. Furthermore, Mg/MgO platforms can be regenerated in few seconds by hydrogen plasma treatment and can be reused in a new cycle of air purification. Therefore, this research first demonstrates effectiveness of Mg/MgO plasmon-catalysis enabling environmental remediation with the concurrent functionalities of monitoring, degrading, and detecting sulfur and fluorine gases in the atmosphere. Plasmon ; Surface plasmon resonance ; Magnesium fluoride ; Ultraviolet ; Catalysis ; Nanoparticle ; Materials science ; Sulfur ; Magnesium ; Nanotechnology ; Environmental remediation ; Chemical engineering ; Chemistry ; Optoelectronics ; Organic chemistry ; Metallurgy Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors ; Nanoplatforms for cancer theranostics
Authors: Qisong Xu | Jianwen Jiang
Source: ACS Applied Polymer Materials (article, 2020-07-20)
Field: Materials Science — Materials Chemistry

Machine Learning for Polymer Swelling in Liquids Swelling in liquids is of paramount importance for polymers used in many liquid-phase applications. This critical property has motivated numerous analytical theories and empirical experiments as well as recent atomistic simulations; however, a data-driven approach for polymer swelling is currently not available. In this study, we develop a machine learning (ML) methodology to investigate polymer swelling in liquids. This methodology is illustrated for the swelling of organic solvent nanofiltration (OSN) membranes and polydimethylsiloxane (PDMS) in various solvents. First, chemically intuitive descriptors such as solubility parameters and solvent properties are proposed to construct ML models. Using kernel ridge regression, the model based on the solubility parameters of the solvent and polymer is found to offer the best quantitative prediction and reveal multimodal swelling behavior for OSN membranes. For PDMS swelling, the solubility parameter and geometry of solvent are identified to be key properties. Then, a molecular representation via the sum-of-fragments approach is proposed and demonstrated remarkable predictive capability. Through appropriate data augmentation, reasonable out-of-sample prediction is achieved for polyetherimide swelling in nine solvents and PDMS swelling in substituted aromatic solvents. Finally, principal component analysis is applied to the proposed sum-of-fragments to explore its suitability as a molecular representation and the chemical space of polymer swelling. The relationships between molecular fragments and swelling degrees are quantitatively determined by Pearson correlations. This ML study demonstrates the development and utilization of physically meaningful chemical descriptors to construct models capable of superior prediction and unraveling fundamental insight into polymer swelling. Such a methodology can also be extended to other physical properties for polymers in liquids, thereby expanding its scope of potential applications. Swelling ; Polymer ; Solvent ; Solubility ; Materials science ; Hildebrand solubility parameter ; Biological system ; Chemistry ; Organic chemistry ; Composite material Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Microfluidic and Capillary Electrophoresis Applications
Authors: Gregory H. Teichert | Anirudh Raju Natarajan | Anton Van der Ven | Krishna Garikipati
Source: Computer Methods in Applied Mechanics and Engineering (article, 2020-08-21)
Field: Materials Science — Materials Chemistry

Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys Statistical mechanics ; Bridging (networking) ; Statistical physics ; Integrable system ; Continuum mechanics ; Phase space ; Physics ; Classical mechanics ; Theoretical physics ; Computer science ; Mathematics ; Quantum mechanics ; Mathematical analysis Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Advanced Electron Microscopy Techniques and Applications