jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Neha V. Nerkar | Subhash B. Kondawar | Snehal Kargirwar Brahme | Yun Hae Kim
Source: International Journal of Modern Physics B (article, 2018-07-08)
Field: Materials Science — Polymers and Plastics

Polyaniline/ZnO nanocomposites for the removal of methyl orange dye from waste water In this paper, we report the safe removal of methyl orange (MO) dye from aqueous solution using chemical interaction of dye molecule with polyaniline/zinc oxide (PANI/ZnO) nanocomposite. PANI/ZnO nanocomposite has been prepared by in situ polymerization. PANI/ZnO nanocomposite was found to be the best promising candidate for adsorption of dyes due to more porosities compared to that of pure PANI. In the present investigation, PANI/ZnO nanocomposite was mixed in a solution of MO dye and used for adsorption process. Color removal was studied using UV-Vis spectroscopy and the spectra were recorded for specific time interval and validation of kinetic model has been applied. Absorbance of PANI/ZnO nanocomposite was found to be increased as compared to that of pure ZnO nanoparticles and pure PANI due to synergistic effect. Comparatively, the removal of dye was also found to be more by using PANI/ZnO nanocomposites. In order to evaluate kinetic mechanism the pseudo-first-order model, pseudo-second-order model and intraparticle diffusion models were verified by the linear equation analysis. Adsorption mechanism of pseudo-second-order model was systematically explained for removal of dye using PANI/ZnO nanocomposite. The results clearly demonstrated that the adsorption mechanism gives very novel and green method of removal of hazardous dyes from waste water. Nanocomposite ; Polyaniline ; Methyl orange ; Adsorption ; Materials science ; Chemical engineering ; Aqueous solution ; Polymerization ; Absorbance ; In situ polymerization ; Photocatalysis ; Polymer ; Composite material ; Organic chemistry ; Chemistry ; Chromatography ; Catalysis Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Cynthia R. A. Mahl | Thiago B. Taketa | Rogério Aparecido Bataglioli | Eduardo José de Arruda | Marisa Masumi Beppu
Source: Journal of Polymers and the Environment (article, 2018-09-14)
Field: Materials Science — Surfaces, Coatings and Films

Chitosan Functionalization with Amino Acids Yields to Higher Copper Ions Adsorption Capacity Amino acid ; Adsorption ; Chitosan ; Nuclear chemistry ; Aqueous solution ; Copper ; Carboxylate ; Chemistry ; Materials science ; Polymer chemistry ; Inorganic chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications ; Adsorption and biosorption for pollutant removal
Authors: Bojana Bradić | David Bajec | Andrej Pohar | Uroš Novak | Blaž Likozar
Source: Reaction Chemistry & Engineering (article, 2018-01-01)
Field: Materials Science — Biomaterials

A reaction–diffusion kinetic model for the heterogeneous N-deacetylation step in chitin material conversion to chitosan in catalytic alkaline solutions New mechanistic insight into the modelling of the heterogeneous N-deacetylation step of α-chitin, obtained from waste crustacean shells. Chitin ; Chitosan ; Acetylation ; Diffusion ; Chemistry ; Catalysis ; Chemical engineering ; Kinetics ; Organic chemistry ; Thermodynamics ; Biochemistry ; Physics Nanocomposite Films for Food Packaging ; Catalysis for Biomass Conversion ; Advanced Cellulose Research Studies
Authors: Anton V. Ievlev | Chance Brown | Joshua Agar | Gabriel Velarde | Lane W. Martin | Alex Belianinov | Petro Maksymovych | Sergei V. Kalinin | Olga S. Ovchinnikova
Source: ACS Applied Materials & Interfaces (article, 2018-10-15)
Field: Materials Science — Materials Chemistry

Nanoscale Electrochemical Phenomena of Polarization Switching in Ferroelectrics Polarization switching is a fundamental feature of ferroelectric materials, enabling a plethora of applications and captivating the attention of the scientific community for over half a century. Many previous studies considered ferroelectric switching as a purely physical process, whereas polarization is fully controlled by the superposition of electric fields. However, screening charge is required for thermodynamic stability of the single domain state that is of interest in many technological applications. The screening process has always been assumed to be fast; thus, the rate-limiting phenomena were believed to be domain nucleation and domain wall dynamics. In this manuscript, we demonstrate that polarization switching under an atomic force microscopy tip leads to reversible ionic motion in the top 3 nm of PbZr<sub>0.2</sub>Ti<sub>0.8</sub>O<sub>3</sub> surface layer. This evidence points to a strong chemical component to a process believed to be purely physical and has major implications for understanding ferroelectric materials, making ferroelectric devices, and interpreting local ferroelectric switching. Ferroelectricity ; Polarization (electrochemistry) ; Materials science ; Nucleation ; Superposition principle ; Nanoscopic scale ; Nanotechnology ; Ionic bonding ; Limiting ; Domain engineering ; Optoelectronics ; Engineering physics ; Chemical physics ; Condensed matter physics ; Dielectric ; Computer science ; Ion ; Physics ; Thermodynamics Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Electronic and Structural Properties of Oxides
Authors: Zhihua Zhang | Hongmei Wu | Sai-Nan Deng | Xiao-Yu Cai | Yao Yu | Muriira Cyrus Mwenda | Wang Jin-yin | Dong Cai | Yu Chen
Source: Journal of Chemistry (article, 2018-10-18)
Field: Chemistry — Organic Chemistry

Design, Synthesis, and Anticancer Activities of Novel 2-Amino-4-phenylthiazole Scaffold Containing Amide Moieties Appropriately substituted 2-amino-4-phenylthiazole derivatives were designed and synthesized according to the structural characteristics of crizotinib. The obtained compounds were characterized using 1 H NMR, 13 C NMR, and HRMS. The target compounds 5a–o were evaluated for their in vitro antiproliferative activity against A549, HeLa, HT29, and Karpas299 human cancer cell lines. Based on results of biological studies, some of these compounds exhibited significant antiproliferative activity. Compound 5b possessed outstanding growth inhibitory effects on the four cell lines, especially for HT29 cell with IC 50 value of 2.01 µ M. Along with the biological assay data, a molecular docking study suggests that the target compounds were a potential inhibitor. Chemistry ; HeLa ; Amide ; Stereochemistry ; In vitro ; Cell culture ; Docking (animal) ; Combinatorial chemistry ; A549 cell ; Cancer cell lines ; Biological activity ; Proton NMR ; Scaffold ; Structure–activity relationship ; Cell growth ; Cancer cell ; Biochemistry ; Cancer Synthesis and biological activity ; Quinazolinone synthesis and applications ; Cancer Mechanisms and Therapy
Authors: Bastiaan D. Ippel | Henk M. Keizer | Patricia Y. W. Dankers
Source: Advanced Functional Materials (article, 2018-11-14)
Field: Materials Science — Surfaces, Coatings and Films

Supramolecular Antifouling Additives for Robust and Efficient Functionalization of Elastomeric Materials: Molecular Design Matters Abstract The ultimate functionality of elastomeric materials can be largely influenced by the molecular design of antifouling additives that interact through directed hydrogen bonding bisurea motifs. Herein, three additives, composed of matching bisurea groups and antifouling oligo(ethylene glycol) (OEG) functionalities, are judiciously designed. The first additive is composed of one bisurea and one OEG, the second additive of one bisurea and two OEGs, and the third additive of two bisurea and one OEG. On solution‐cast films, non‐cell adhesive properties are dependent on the amount of incorporated OEG irrespective of the bisurea design; however, on 3D electrospun scaffolds only the additive that consists of two bisurea moieties connected via an OEG functionality ensures proper non‐cell adhesive properties. Interestingly, robust non‐cell adhesive properties are maintained, both with repeated cell seeding and after partial enzymatic degradation of the scaffold. These results highlight the importance of additive design in supramolecular functionalization and show that translation from simple 2D solution‐cast films to 3D electrospun scaffolds is not trivial with respect to additive presentation and functionality. Biofouling ; Materials science ; Elastomer ; Surface modification ; Adhesive ; Supramolecular chemistry ; Ethylene glycol ; Polydimethylsiloxane ; Nanotechnology ; Chemical engineering ; Molecule ; Organic chemistry ; Chemistry ; Composite material ; Membrane Polymer Surface Interaction Studies ; Marine Biology and Environmental Chemistry ; Bone Tissue Engineering Materials
Authors: Hu Liu | Zheng Lv
Source: Physica A Statistical Mechanics and its Applications (article, 2018-07-21)
Field: Materials Science — Materials Chemistry

Vibration and instability analysis of flow-conveying carbon nanotubes in the presence of material uncertainties Carbon nanotube ; Instability ; Vibration ; Flow (mathematics) ; Materials science ; Mechanics ; Nanotechnology ; Physics ; Acoustics Nonlocal and gradient elasticity in micro/nano structures ; Carbon Nanotubes in Composites ; Composite Structure Analysis and Optimization
Authors: Özgün Babur | Augustin Luna | Anil Korkut | Funda Durupınar | Metin Can Siper | Uğur Doğrusöz | Joseph E. Aslan | Chris Sander | Emek Demir
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-02-02)
Field: Chemistry — Spectroscopy

Causal interactions from proteomic profiles: molecular data meets pathway knowledge ABSTRACT Measurement of changes in protein levels and in post-translational modifications, such as phosphorylation, can be highly informative about the phenotypic consequences of genetic differences or about the dynamics of cellular processes. Typically, such proteomic profiles are interpreted intuitively or by simple correlation analysis. Here, we present a computational method to generate causal explanations for proteomic profiles using prior mechanistic knowledge in the literature, as recorded in cellular pathway maps. To demonstrate its potential, we use this method to analyze the cascading events after EGF stimulation of a cell line, to discover new pathways in platelet activation, to identify influential regulators of oncoproteins in breast cancer, to describe signaling characteristics in predefined subtypes of ovarian and breast cancers, and to highlight which pathway relations are most frequently activated across 32 cancer types. Causal pathway analysis, that combines molecular profiles with prior biological knowledge captured in computational form, may become a powerful discovery tool as the amount and quality of cellular profiling rapidly expands. The method is freely available at http://causalpath.org . Computational biology ; Proteomics ; Biology ; Systems biology ; Computer science ; Bioinformatics ; Genetics Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Gene expression and cancer classification
Authors: Markus Martinčić | Sandra Vranic | Elzbieta Pach | Stefania Sandoval | Belén Ballesteros | Kostas Kostarelos | Gerard Tobías
Source: Carbon (article, 2018-10-05)
Field: Materials Science — Materials Chemistry

Non-cytotoxic carbon nanocapsules synthesized via one-pot filling and end-closing of multi-walled carbon nanotubes Nanocapsules ; Carbon nanotube ; Materials science ; Nanotechnology ; Supercapacitor ; Fullerene ; Carbon fibers ; van der Waals force ; Nanoparticle ; Composite material ; Composite number ; Chemistry ; Electrode ; Organic chemistry ; Electrochemistry ; Molecule Carbon Nanotubes in Composites ; Graphene and Nanomaterials Applications ; Graphene research and applications
Authors: Martina Di Francesco | Rosita Primavera | Davide Romanelli | Roberto Palomba | Rui C. Pereira | Tiziano Catelani | Christian Celia | Luisa Di Marzio | Massimo Fresta | Daniele Di Mascolo | Paolo Decuzzi
Source: ACS Applied Materials & Interfaces (article, 2018-02-26)
Field: Materials Science — Biomaterials

Hierarchical Microplates as Drug Depots with Controlled Geometry, Rigidity, and Therapeutic Efficacy A variety of microparticles have been proposed for the sustained and localized delivery of drugs with the objective of increasing therapeutic indexes by circumventing filtering organs and biological barriers. Yet, the geometrical, mechanical, and therapeutic properties of such microparticles cannot be simultaneously and independently tailored during the fabrication process to optimize their performance. In this work, a top-down approach is employed to realize micron-sized polymeric particles, called microplates (μPLs), for the sustained release of therapeutic agents. μPLs are square hydrogel particles, with an edge length of 20 μm and a height of 5 μm, made out of poly(lactic- co-glycolic acid) (PLGA). During the synthesis process, the μPL Young's modulus can be varied from 0.6 to 5 MPa by changing the PLGA amounts from 1 to 7.5 mg, without affecting the μPL geometry while matching the properties of the surrounding tissue. Within the porous μPL matrix, different classes of therapeutic payloads can be incorporated including molecular agents, such as anti-inflammatory dexamethasone (DEX), and nanoparticles containing imaging and therapeutic molecules themselves, thus originating a truly hierarchical platform. As a proof of principle, μPLs are loaded with free DEX and 200 nm spherical polymeric nanoparticles, carrying DEX molecules (DEX-SPNs). Electron and fluorescent confocal microscopy analyses document the uniform distribution and stability of molecular and nanoagents within the μPL matrix. This multiscale, hierarchical microparticle releases DEX for at least 10 days. The inclusion of DEX-SPNs serves to minimize the initial burst release and modulate the diffusion of DEX molecules out of the μPL matrix. The biopharmacological and therapeutic properties together with the fine tuning of geometry and mechanical stiffness make μPLs a unique polymeric depot for the potential treatment of cancer, cardiovascular, and chronic, inflammatory diseases. Materials science ; Drug ; Nanotechnology ; Rigidity (electromagnetism) ; Drug delivery ; Geometry ; Composite material ; Pharmacology ; Medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Hydrogels: synthesis, properties, applications
Authors: Patric Lindqvist‐Reis | Florent Réal | Rafał Janicki | Valérie Vallet
Source: Inorganic Chemistry (article, 2018-08-09)
Field: Chemistry — Inorganic Chemistry

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce<sup>3+</sup> Ions by Experiment and Theory The 4f-5d transition of Ce<sup>3+</sup> provides favorable optical spectroscopic properties such as high sensitivity and quantum yield, making it a most important dopant for lanthanide-activated phosphors. A key for the design of these materials with fine-tuned color emission is a fundamental understanding of the Ce<sup>3+</sup> ground state and excited state structures and the dynamics of energy transfer. Such data is also crucial for deriving coordination chemistry information on Ce<sup>3+</sup> ions in different chemical environments directly from their optical spectra. Here, by combining 4f-5d absorption and luminescence spectroscopy and highly accurate quantum chemical electronic structure calculations, we study the interplay between the local structure of Ce<sup>3+</sup> in aqueous solutions and in crystalline hydrates, the strengths of Ce-O/Cl interactions with aqua and chloride ligands, and the resulting absorption and luminescence spectra. Experimental and theoretical absorption spectra of [Ce(H<sub>2</sub>O)<sub>9</sub>]<sup>3+</sup> and [Ce(H<sub>2</sub>O)<sub>8</sub>]<sup>3+</sup> with defined geometries provide a means for analyzing the equilibrium between these species in aqueous solution as a function of temperature ( K(298) = 0.20 ± 0.03), while analyses of spectra of different aqua-chloro complexes reveal that eight-coordinate aqua-chloro complexes are present in solution at high chloride concentration. An intriguing feature in these systems concerns the large observed Stokes shifts, 5500-10 100 cm<sup>-1</sup>. By exploring the excited state potential energy surfaces with relativistic multireference calculations, we show that these shifts result from significant geometrical relaxation processes in the lowest 5d<sup>1</sup> excited state. For [*Ce(H<sub>2</sub>O)<sub>8</sub>]<sup>3+</sup> the relaxation gives shorter Ce-O bonds and a Stokes shift of ∼5500 cm<sup>-1</sup>, while for [*Ce(H<sub>2</sub>O)<sub>9</sub>]<sup>3+</sup> the lowest 5d<sup>1</sup> state results in a spontaneous dissociation of a water molecule and a Stokes shift of ∼10 100 cm<sup>-1</sup>. These findings are important for the understanding and optimization of luminescence properties of cerium complexes. Chemistry ; Excited state ; Relaxation (psychology) ; Absorption spectroscopy ; Lanthanide ; Aqueous solution ; Ground state ; Ion ; Luminescence ; Absorption (acoustics) ; Spectroscopy ; Quantum yield ; Spectral line ; Emission spectrum ; Physical chemistry ; Atomic physics ; Chemical physics Radioactive element chemistry and processing ; Luminescence Properties of Advanced Materials ; Lanthanide and Transition Metal Complexes
Authors: Kyohei Kanomata | Naoko Tatebayashi | Xin Habaki | Takuya Kitaoka
Source: Scientific Reports (article, 2018-02-28)
Field: Materials Science — Biomaterials

Cooperative catalysis of cellulose nanofiber and organocatalyst in direct aldol reactions Cellulose nanofibers (CNFs) are finding a wide range of applications in the forthcoming sustainable society because of their carbon-neutral renewability and superior physicochemical properties. Here, we first show a cooperative organocatalysis by combining TEMPO-oxidized cellulose nanofiber (TOCN) and proline to enhance the catalytic efficiency in a direct aldol reaction. The yields of proline-catalyzed aldol products drastically increased in the presence of catalytically-inactive TOCN. This effect was also achieved by simply adding the TOCN to the reaction conditions where various proline analogues including structurally simple pyrrolidine and piperidine were used instead of proline. TOCN was superior to physically-pulverized CNF in the organocatalytic efficiency, and the nanofibrillation of cellulose microfibrils in reaction media was essential to induce the drastic enhancement in catalytic activity. The present finding will bring a new entry in the applications of CNFs, and open up a new phase in developing highly efficient molecular transformations in green chemical industries. Aldol reaction ; Organocatalysis ; Cellulose ; Chemistry ; Nanofiber ; Catalysis ; Proline ; Combinatorial chemistry ; Organic chemistry ; Enantioselective synthesis ; Materials science ; Amino acid ; Nanotechnology ; Biochemistry Advanced Cellulose Research Studies ; Catalysis for Biomass Conversion
Authors: Eszter Fazekas | Gary S. Nichol | Jennifer A. Garden | Michael P. Shaver
Source: ACS Omega (article, 2018-12-10)
Field: Materials Science — Biomaterials

Iron<sup>III</sup> Half Salen Catalysts for Atom Transfer Radical and Ring-Opening Polymerizations A series of monometallic pentacoordinate Fe<sup>III</sup> chloride complexes have been prepared and characterized by high-resolution mass spectrometry and elemental analysis. X-ray diffraction analysis showed that the bis-chelated Fe<sup>III</sup> complexes bear distorted trigonal bipyramidal geometries. The air- and moisture-stable Fe<sup>III</sup> complexes were screened as mediators in the reverse atom transfer radical polymerization (ATRP) of styrene and methyl methacrylate. Moderate to excellent control was achieved with dispersities as low as 1.1 for both poly(methyl methacrylate) and polystyrene. Kinetic studies showed living characteristics, and end group analysis revealed the presence of olefin-terminated polymer chains, suggesting catalytic chain transfer as a competing polymerization mechanism. Although the catalysts are not the fastest Fe ATRP mediators, they are robust and flexible. Using propylene oxide as an initiator, the complexes were active catalysts for the ring-opening polymerization of <i>rac</i>-lactide with moderate control. While the addition of propylene oxide has been reported as an efficient method of converting a metal-halide bond to a metal-alkoxide bond in situ, we show herein that this initiation mechanism can limit polymerization reproducibility and introduce an induction period. Polymer chemistry ; Atom-transfer radical-polymerization ; Polymerization ; Chemistry ; Methyl methacrylate ; Catalysis ; Alkoxide ; Styrene ; Polymer ; Copolymer ; Organic chemistry biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Organometallic Complex Synthesis and Catalysis
Authors: Asanka S. Rathnayake | Hector W. L. Fraser | Euan K. Brechin | Scott J. Dalgarno | Jakob E. Baumeister | Joshua T. White | Pokpong Rungthanaphatsophon | Justin R. Walensky | Charles L. Barnes | Simon J. Teat | Jerry L. Atwood
Source: Nature Communications (article, 2018-05-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In situ redox reactions facilitate the assembly of a mixed-valence metal-organic nanocapsule C-alkylpyrogallol[4]arenes (PgCs) have been studied for their ability to form metal-organic nanocapsules (MONCs) through coordination to appropriate metal ions. Here we present the synthesis and characterization of an Mn<sup>II</sup>/Mn<sup>III</sup>-seamed MONC in addition to its electrochemical and magnetic behavior. This MONC assembles from 24 manganese ions and 6 PgCs, while an additional metal ion is located on the capsule interior, anchored through the introduction of bridging nitrite ions. The latter originate from an in situ redox reaction that occurs during the self-assembly process, thus representing a new route to otherwise unobtainable nanocapsules. Nanocapsules ; Redox ; Electrochemistry ; Manganese ; Metal ions in aqueous solution ; Metal ; Valence (chemistry) ; Ion ; Nanotechnology ; Combinatorial chemistry ; In situ ; Inorganic chemistry ; Chemistry ; Materials science ; Electrode ; Organic chemistry ; Nanoparticle ; Physical chemistry Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Phillip Biallas | Janina Heider | Stefan F. Kirsch
Source: Polymer Chemistry (article, 2018-11-09)
Field: Materials Science — Polymers and Plastics

Functional polyamides with<i>gem</i>-diazido units: synthesis and diversification Polyamide structures bearing geminal diazide units were constructed with diazidated malonates and diamines. Diversification (marketing strategy) ; Chemistry ; Polyamide ; Business ; Organic chemistry ; Marketing Synthesis and properties of polymers ; Chemical Synthesis and Analysis ; Click Chemistry and Applications
Authors: Fan Chen | Kecheng Li | Gene Hart‐Smith | You Dan Xu | Yanyan Jiang | Hongxu Lu | Sandra Fok | Alexander Macmillian | Elvis Pandžić | Martina H. Stenzel
Source: Chemical Communications (article, 2018-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Light-sheet microscopy as a tool to understanding the behaviour of Polyion complex micelles for drug delivery Light sheet microscopy reveals the low stability of polyelectrolyte–protein complexes in spheroids. Micelle ; Microscopy ; Drug delivery ; Polyelectrolyte ; Nanotechnology ; Materials science ; Light sheet fluorescence microscopy ; Chemistry ; Drug ; Biophysics ; Chemical engineering ; Polymer ; Optics ; Organic chemistry ; Medicine ; Scanning confocal electron microscopy ; Biology ; Physics Polymer Surface Interaction Studies ; Nanoparticle-Based Drug Delivery ; Surfactants and Colloidal Systems