jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Martin R. S. McCoustra | Robert Rhodes Mather
Source: Textile Progress (article, 2018-10-02)
Field: Materials Science — Surfaces, Coatings and Films

Plasma modification of textiles: understanding the mechanisms involved Plasma treatments are acquiring growing commercial recognition as a highly practical means of altering the surface properties of textiles without detriment to their bulk properties. It is clearly desirable that processing conditions are formulated as accurately as possible, so that fewer trials are required to achieve a desired outcome. We discuss how better formulation is achievable from a clearer understanding of the mechanisms comprising the plasma process. This improved understanding comes from not only analysing surface chemical and topographical changes resulting from a plasma treatment, but also monitoring key processes taking place during the treatment. Furthermore, we highlight the application of computational approaches, statistical experimental design and process control as supporting tools and highlight the role that artificial intelligence may play in the future. We also consider three specific plasma treatments of textiles and propose how examples of these approaches extracted from the literature may be combined, to achieve more realistic formulations. Key (lock) ; Process (computing) ; Computer science ; Biochemical engineering ; Outcome (game theory) ; Nanotechnology ; Risk analysis (engineering) ; Materials science ; Engineering ; Mathematics ; Medicine Surface Modification and Superhydrophobicity ; Dyeing and Modifying Textile Fibers ; Microplastics and Plastic Pollution
Authors: Andreas Haahr Larsen | Lise Arleth | Steen Honoré Hansen
Source: Journal of Applied Crystallography (article, 2018-07-23)
Field: Materials Science — Materials Chemistry

Analysis of small-angle scattering data using model fitting and Bayesian regularization The structure of macromolecules can be studied by small-angle scattering (SAS), but as this is an ill-posed problem, prior knowledge about the sample must be included in the analysis. Regularization methods are used for this purpose, as already implemented in indirect Fourier transformation and bead-modeling-based analysis of SAS data, but not yet in the analysis of SAS data with analytical form factors. To fill this gap, a Bayesian regularization method was implemented, where the prior information was quantified as probability distributions for the model parameters and included via a functional S . The quantity Q = χ 2 + α S was then minimized and the value of the regularization parameter α determined by probability maximization. The method was tested on small-angle X-ray scattering data from a sample of nanodiscs and a sample of micelles. The parameters refined with the Bayesian regularization method were closer to the prior values as compared with conventional χ 2 minimization. Moreover, the errors on the refined parameters were generally smaller, owing to the inclusion of prior information. The Bayesian method stabilized the refined values of the fitted model upon addition of noise and can thus be used to retrieve information from data with low signal-to-noise ratio without risk of overfitting. Finally, the method provides a measure for the information content in data, N g , which represents the effective number of retrievable parameters, taking into account the imposed prior knowledge as well as the noise level in data. Overfitting ; Regularization (linguistics) ; Bayesian probability ; Computer science ; Small-angle scattering ; Algorithm ; Mathematics ; Scattering ; Statistics ; Artificial intelligence ; Physics ; Optics ; Artificial neural network Enzyme Structure and Function ; Protein Structure and Dynamics ; Spectroscopy and Chemometric Analyses
Authors: Elsa Álvaro | Ángel Yanguas-Gil
Source: PLoS ONE (article, 2018-01-10)
Field: Materials Science — Materials Chemistry

Characterizing the field of Atomic Layer Deposition: Authors, topics, and collaborations This paper describes how Atomic Layer Deposition (ALD) has evolved over time using a combination of bibliometric, social network, and text analysis. We examined the rate of knowledge production as well as changes in authors, journals, and collaborators, showing a steady growth of ALD research. The study of the collaboration network of ALD scientists over time points out that the ALD research community is becoming larger and more interconnected, with a largest connected component that spans 90% of the authors in 2015. In addition, the evolution of network centrality measures (degree and betweenness centrality) and author productivity revealed the central figures in ALD over time, including new "stars" appearing in the last decade. Finally, the study of the title words in our dataset is consistent with a shift in focus on research topics towards energy applications and nanotechnology. Betweenness centrality ; Atomic layer deposition ; Centrality ; Computer science ; Productivity ; Social network analysis ; Layer (electronics) ; Data science ; Field (mathematics) ; Network analysis ; Nanotechnology ; Physics ; Materials science ; World Wide Web ; Mathematics Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Quantum Dots Synthesis And Properties
Authors: Estíbaliz González de San Román | Hans‐Jürgen Bidmon | Milena Malisic | Iuliana Susnea | Astrid Küppers | Rene Hübbers | Andreas Wree | Volker Nischwitz | Katrin Amunts | Pitter F. Huesgen
Source: Brain Structure and Function (article, 2018-04-09)
Field: Chemistry — Spectroscopy

Molecular composition of the human primary visual cortex profiled by multimodal mass spectrometry imaging The primary visual cortex (area V1) is an extensively studied part of the cerebral cortex with well-characterized connectivity, cellular and molecular architecture and functions (for recent reviews see Amunts and Zilles, Neuron 88:1086-1107, 2015; Casagrande and Xu, Parallel visual pathways: a comparative perspective. The visual neurosciences, MIT Press, Cambridge, pp 494-506, 2004). In humans, V1 is defined by heavily myelinated fibers arriving from the radiatio optica that form the Gennari stripe in cortical layer IV, which is further subdivided into laminae IVa, IVb, IVcα and IVcβ. Due to this unique laminar pattern, V1 represents an excellent region to test whether multimodal mass spectrometric imaging could reveal novel biomolecular markers for a functionally relevant parcellation of the human cerebral cortex. Here we analyzed histological sections of three post-mortem brains with matrix-assisted laser desorption/ionization mass spectrometry imaging and laser ablation inductively coupled plasma mass spectrometry imaging to investigate the distribution of lipids, proteins and metals in human V1. We identified 71 peptides of 13 different proteins by in situ tandem mass spectrometry, of which 5 proteins show a differential laminar distribution pattern revealing the border between V1 and V2. High-accuracy mass measurements identified 123 lipid species, including glycerolipids, glycerophospholipids and sphingolipids, of which at least 20 showed differential distribution within V1 and V2. Specific lipids labeled not only myelinated layer IVb, but also IVa and especially IVc in a layer-specific manner, but also and clearly separated V1 from V2. Elemental imaging further showed a specific accumulation of copper in layer IV. In conclusion, multimodal mass spectrometry imaging identified novel biomolecular and elemental markers with specific laminar and inter-areal differences. We conclude that mass spectrometry imaging provides a promising new approach toward multimodal, molecule-based cortical parcellation. Mass spectrometry imaging ; Chemistry ; Visual cortex ; Cortex (anatomy) ; Mass spectrometry ; Cerebral cortex ; Tandem mass spectrometry ; Biophysics ; Neuroscience ; Biology ; Chromatography Mass Spectrometry Techniques and Applications ; Neuroscience and Neuropharmacology Research ; Lipid Membrane Structure and Behavior
Authors: Kayode T. Adu | Richard Wilson | David S. Nichols | Anthony L. Baker | John P. Bowman | Margaret L. Britz
Source: PLoS ONE (article, 2018-10-25)
Field: Materials Science — Materials Chemistry

Proteomic analysis of Lactobacillus casei GCRL163 cell-free extracts reveals a SecB homolog and other biomarkers of prolonged heat stress Prolonged heat stress is one of the harsh conditions Lactobacillus casei strains encounter as non-starter lactic acid bacteria in dairy product manufacture. To understand the physiological and molecular mechanisms through which Lb. casei GCRL163 adapts to persistent elevated temperature, label-free quantitative proteomics of cell-free extracts was used to characterize the global responses of the strain cultured anaerobically in bioreactors at 30 to 45°C, pH 6.5, together with GC-MS for fatty acid methyl ester analysis at different growth phases. At higher growth temperatures, repression of energy-consuming metabolic pathways, such as fatty acid, nucleotide and amino acid biosynthesis, was observed, while PTS- and ABC-type transporter systems associated with uptake of nitrogen and carbon sources were up-regulated. Alkaline shock protein Asp23_2 was only detected at 45°C, expressed at high abundance, and presumptive α-L-fucosidase only at 40 and 45°C, with highly increased abundance (log2-fold change of 7) at 45°C. We identified a novel SecB homolog as a protein export chaperone putatively involved in posttranslational translocation systems, which was down-regulated as growth temperature increased and where the modelled 3D-structure shared architectural similarities with the Escherichia coli SecB protein. Membrane lipid analyses revealed temporal changes in fatty acid composition, cyclization of oleic acid to cyclopropane and novel cyclopentenyl moieties, and reduced synthesis of vaccenic acid, at higher temperatures. An 18kDa α-crystallin domain, Hsp20 family heat shock protein was more highly up-regulated in response to heat stress compared to other molecular chaperones, suggesting this protein could be a useful biomarker of prolonged heat stress in Lb. casei GCRL163. Biochemistry ; Lactobacillus casei ; GroEL ; Fatty acid ; Heat shock ; Heat shock protein ; Chemistry ; Fermentation ; Oleic acid ; Metabolic pathway ; Chaperone (clinical) ; Biology ; Escherichia coli ; Metabolism ; Gene Enzyme Structure and Function ; Heat shock proteins research ; Probiotics and Fermented Foods
Authors: Ahmed Al‐Yasari | Philip Spence | Hani El Moll | Nick Van Steerteghem | Peter N. Horton | Bruce S. Brunschwig | Koen Clays | John Fielden
Source: Dalton Transactions (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Fine-tuning polyoxometalate non-linear optical chromophores: a molecular electronic “Goldilocks” effect A new aryl-imido polyoxometalate non-linear optical chromophore (POMophore) with a diphenylamino donor group attains the highest β<sub>zzz, 0</sub> value (196 × 10<sup>-30</sup> esu by Hyper-Rayleigh Scattering, HRS), and best transparency/non-linearity trade off yet for such materials. Stark spectroscopic and DFT investigation of this compound, plus NMe<sub>2</sub> and carbazole analogues, show that its high performance results from a combination of strongly dipolar electronic transitions, and strong electronic communication across the π-system. Goldilocks principle ; Polyoxometalate ; Chromophore ; Chemistry ; Photochemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Physics ; Catalysis Polyoxometalates: Synthesis and Applications ; Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection
Authors: Jitendra Kumar | Veena Prasad | Monika Manjunath
Source: Journal of Molecular Liquids (article, 2018-06-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantum dots dispersed hockey stick nematic liquid crystal: Studies on dielectric permittivity, elastic constants and electrical conductivity Materials science ; Dielectric ; Condensed matter physics ; Liquid crystal ; Conductivity ; Permittivity ; Quantum dot ; Doping ; Anisotropy ; Analytical Chemistry (journal) ; Nanotechnology ; Optoelectronics ; Optics ; Chemistry Liquid Crystal Research Advancements ; Surfactants and Colloidal Systems ; Photonic Crystals and Applications
Authors: Weiyan Zhu | Jinshun Lü | Lin Dai
Source: Particle & Particle Systems Characterization (article, 2018-09-30)
Field: Materials Science — Polymers and Plastics

Multifunctional pH‐Responsive Sprayable Hydrogel Based on Chitosan and Lignin‐Based Nanoparticles Abstract Multifunctional sprayable hydrogels are widely developed for daily chemical and biomedical application. However, adding functional components and active ingredients is difficult to achieve uniform distribution and controlled release. Here, a new kind of lignin‐based nanoparticles is prepared, which can give hydrogels more functions (anti‐ultraviolet and antioxidant properties) and promote the response of hydrogels to pH stimulus. The nanocomposite hydrogels are engineered using carboxymethyl chitosan (CS) and trans ‐resveratrol‐loaded lignin‐based nanoparticles (LRNPs). The rheological, anti‐ultraviolet, and antioxidant properties of the sprayable hydrogel can be fine‐tuned by varying the ratio of lignin‐based nanoparticles. More importantly, the release behavior of the active ingredient can be flexibly controlled by adjusting the pH environment. This work provides a facile approach to fabricate a green and intelligent sprayable hydrogel amenable to a great potential in daily chemical and biomedical area. Self-healing hydrogels ; Chitosan ; Nanoparticle ; Lignin ; Materials science ; Chemical engineering ; Nanotechnology ; Ultraviolet light ; Controlled release ; Nanocomposite ; Active ingredient ; Chemistry ; Organic chemistry ; Polymer chemistry Polymer composites and self-healing ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Hyeon Ung Kim | Dae Gun Choi | Hyunjee Lee | Min Suk Shim | Ki Wan Bong
Source: Lab on a Chip (article, 2018-01-01)
Field: Materials Science — Biomaterials

Fabrication of dual stimuli-responsive multicompartmental drug carriers for tumor-selective drug release There has been increasing attention to the development of multi-stimuli-responsive drug carriers for precisely controlled drug release at target disease areas. In this study, pH- and redox-responsive hybrid drug carriers were fabricated by using both ketal-based acid-cleavable precursors and disulfide-based reducible precursors via stop-flow lithography. pH- and redox-sensitive drug release of the dual stimuli-responsive hybrid particles was confirmed, demonstrating their feasibility for selective and efficient drug release into tumor tissues in acidic and highly reductive environments. It was also found that the drug release rate of the particles was fine-tuned by modulating monomer compositions in the precursor. Importantly, the dual stimuli-responsive hybrid particles exhibited synergistic, controlled drug release in complex stimuli (both pH and redox stimuli) environments. To achieve tumor-selective combination chemotherapy, multicompartmental drug carriers consist of an acid-degradable compartment and a reducible compartment, which can separately encapsulate individual model drugs in each of the compartments. The multicompartmental particles exhibited independent drug release upon exposure to the corresponding stimulus. The dual stimuli-responsive, multicompartmental particles are effective drug carriers for tumor-selective release of a drug cocktail, leading to synergistic combination chemotherapy. Drug ; Dual (grammatical number) ; Chemistry ; Dual role ; Pharmacology ; Medicine ; Combinatorial chemistry Nanoparticle-Based Drug Delivery ; 3D Printing in Biomedical Research ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Carmen M. González‐Henríquez | Mauricio A. Sarabia‐Vallejos | Claudio A. Terraza | Adolfo del Campo | Elena López‐Martínez | Aitziber L. Cortajarena | Isabel Casado-Losada | Enrique Martínez‐Campos | Juan Rodríguez‐Hernández
Source: Materials Science and Engineering C (article, 2018-12-27)
Field: Materials Science — Surfaces, Coatings and Films

Design and fabrication of biocompatible wrinkled hydrogel films with selective antibiofouling properties Methacrylate ; Photopolymer ; Monomer ; Materials science ; Chemical engineering ; Adhesion ; Amphiphile ; Ethylene glycol ; Contact angle ; Wetting ; Polymer chemistry ; Self-healing hydrogels ; Composite material ; Polymer ; Copolymer Polymer Surface Interaction Studies ; Advanced Sensor and Energy Harvesting Materials ; Antimicrobial agents and applications
Authors: Sooyoun Yu | Nosang V. Myung
Source: Electroanalysis (article, 2018-07-18)
Field: Materials Science — Biomaterials

Minimizing the Diameter of Electrospun Polyacrylonitrile (PAN) Nanofibers by Design of Experiments for Electrochemical Application Abstract An effective method to study and predict the complex mechanism of electrospinning is needed. A combination of design of experiments (DOEs) and finer tuning of the experimental parameters were used to investigate the effect of individual and interactions of solution, electrospinning, and environmental conditions on the dimensions and morphology of polyacrylonitrile (PAN) nanofibers. Analyses on DOEs determined that solution viscosity, controlled by the concentration of polymer precursor, was the predominant factor in manipulating the PAN nanofiber diameter. Similarly, reduced surface tension controlled by the addition of surfactant contributed to smoother nanofibers. An appropriate applied voltage for stable formation of Taylor cone was established. DOE on environmental conditions revealed the absolute moisture content played a significant role in causing beads. A minimum polyacrylonitrile (PAN)‐based fiber diameter of 42±7 nm was achieved with solution containing 3.25 wt. % PAN, 0.1 wt. % BYK® surfactant in N,N‐dimethylformamide (DMF). PAN nanofibers were subsequently stabilized then carbonized. BET analysis of the carbonized nanofibers showed the specific surface area increased as a function of nanofiber diameter, reaching 684 m 2 /g at 407 nm. Preliminary results from the electrochemical characterization of the carbon nanofibers showed the double‐layer capacitance increased with decreasing fiber diameter, showing suitable potential for electrode applications. Polyacrylonitrile ; Nanofiber ; Electrospinning ; Materials science ; Chemical engineering ; Carbon nanofiber ; Pulmonary surfactant ; Fiber ; Electrochemistry ; Carbonization ; Electrode ; Composite material ; Polymer chemistry ; Nanotechnology ; Polymer ; Carbon nanotube ; Scanning electron microscope ; Chemistry Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: In‐Hwan Choi | Suk Bin Yoon | Seong Huh | Sung‐Jin Kim | Youngmee Kim
Source: Scientific Reports (article, 2018-06-25)
Field: Chemistry — Inorganic Chemistry

Photophysical properties of cationic dyes captured in the mesoscale channels of micron-sized metal-organic framework crystals The optical properties of dye molecules in confined spaces can differ from the solution phase due to confinement effects. Pre-organized mesoscale channels of metal-organic frameworks (MOFs) are very suited for hosting various dyes, and the robust frameworks often render the encapsulated dyes with certain preferential geometries, which are different from those found in solution. Furthermore, pre-organized open channels can efficiently guide the uniform and unique spatial distribution of dye molecules in a controlled manner, which are otherwise difficult to achieve. Thus, sufficiently large dye molecules can avoid the formation of complex aggregates when captured inside open channels. In contrast, small dye molecules can form well-defined dimers or aggregates. The resulting dye-encapsulated MOFs can display unusual photophysical properties of the captured dyes. An anionic framework of In-BTB with mesoscale 3D channels is utilized for the efficient encapsulation of various cationic dyes through cation-exchange processes. Six different cationic dyes are encapsulated in the anionic framework of In-BTB, and their crystal structures are completely solved. Novel photophysical properties of these spatially distributed dye molecules in dye@In-BTBs are investigated. Cationic polymerization ; Molecule ; Mesoscale meteorology ; Organic dye ; Materials science ; Confined space ; Photochemistry ; Metal-organic framework ; Chemical physics ; Chemistry ; Nanotechnology ; Chemical engineering ; Adsorption ; Polymer chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Magnetism in coordination complexes
Authors: Jiawen Chen | Jérôme Vachon | Ben L. Feringa
Source: The Journal of Organic Chemistry (article, 2018-05-09)
Field: Chemistry — Organic Chemistry

Design, Synthesis, and Isomerization Studies of Light-Driven Molecular Motors for Single Molecular Imaging The design of a multicomponent system that aims at the direct visualization of a synthetic rotary motor at the single molecule level on surfaces is presented. The synthesis of two functional motors enabling photochemical rotation and fluorescent detection is described. The light-driven molecular motor is found to operate in the presence of a fluorescent tag if a rigid long rod (32 Å) is installed between both photoactive moieties. The photochemical isomerization and subsequent thermal helix inversion steps are confirmed by <sup>1</sup>H NMR and UV-vis absorption spectroscopies. In addition, the tetra-acid functioned motor can be successfully grafted onto amine-coated quartz and it is shown that the light responsive rotary motion on surfaces is preserved. Isomerization ; Chemistry ; Molecular motor ; Photochemistry ; Fluorescence ; Molecule ; Molecular switch ; Rotation around a fixed axis ; Photoisomerization ; Nanotechnology ; Organic chemistry ; Catalysis ; Optics Supramolecular Chemistry and Complexes ; Molecular Junctions and Nanostructures ; Force Microscopy Techniques and Applications
Authors: Zhongyuan Zhou | Xiu‐Shuang Xing | Chong‐Bin Tian | Wei Wei | De‐Jing Li | Falu Hu | Shaowu Du
Source: Scientific Reports (article, 2018-02-09)
Field: Chemistry — Inorganic Chemistry

A Multifunctional Nanocage-based MOF with Tri- and Tetranuclear Zinc Cluster Secondary Building Units A new Zn-cluster based MOF, [Zn<sub>21</sub>(BTC)<sub>11</sub>(μ<sub>3</sub>-OH)<sub>3</sub>(μ<sub>4</sub>-O)<sub>3</sub>(H<sub>2</sub>O)<sub>18</sub>]·21EtOH (1) (H<sub>3</sub>BTC = 1,3,5-benzenetricarboxylic acid), with two different types of cluster nodes has been successfully synthesized from Zn<sup>2+</sup> and H<sub>3</sub>BTC under the solvothermal conditions. Single crystal X-ray diffraction studies reveal that 1 is a 3D trinodal (3,5,6)-c framework which features a large octahedral cage organized by nine Zn<sub>3</sub>O and nine Zn<sub>4</sub>O clusters SBUs and twenty-four triangular BTC<sup>3-</sup> linkers. The Eu<sup>3+</sup>/Tb<sup>3+</sup>-incorporated derivative of 1 with 0.251% Eu<sup>3+</sup> and 0.269% Tb<sup>3+</sup> exhibits tunable luminescence from yellow to white and then to blue-green by changing the excitation wavelength from 308 to 315 nm. Metal ion exchange with Cu<sup>2+</sup> affords isomorphous Cu-based MOF with enhanced N<sub>2</sub> and CO<sub>2</sub> adsorption capacity. In addition, 1 can act as a selective luminescent sensor for Cu<sup>2+</sup> and Al<sup>3+</sup> ions. SBus ; Luminescence ; Octahedron ; Metal-organic framework ; Nanocages ; Crystallography ; Zinc ; Cluster (spacecraft) ; Ion ; Materials science ; Crystal structure ; Adsorption ; Chemistry ; Physical chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Nanocluster Synthesis and Applications