jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Malin Nordenström | Anastasia V. Riazanova | Mikael Järn | Thomas Paulraj | Charlotta Turner | Valter Ström | Richard T. Olsson | Anna J. Svagan
Source: Scientific Reports (article, 2018-02-20)
Field: Materials Science — Surfaces, Coatings and Films

Superamphiphobic coatings based on liquid-core microcapsules with engineered capsule walls and functionality Microcapsules with specific functional properties, related to the capsule wall and core, are highly desired in a number of applications. In this study, hybrid cellulose microcapsules (1.2 ± 0.4 µm in diameter) were prepared by nanoengineering the outer walls of precursor capsules. Depending on the preparation route, capsules with different surface roughness (raspberry or broccoli-like), and thereby different wetting properties, could be obtained. The tunable surface roughness was achieved as a result of the chemical and structural properties of the outer wall of a precursor capsule, which combined with a new processing route allowed in-situ formation of silica nanoparticles (30-40 nm or 70 nm in diameter). By coating glass slides with "broccoli-like" microcapsules (30-40 nm silica nanoparticles), static contact angles above 150° and roll-off angles below 6° were obtained for both water and low surface-tension oil (hexadecane), rendering the substrate superamphiphobic. As a comparison, coatings from raspberry-like capsules were only strongly oleophobic and hydrophobic. The liquid-core of the capsules opens great opportunities to incorporate different functionalities and here hydrophobic superparamagnetic nanoparticles (SPIONs) were encapsulated. As a result, magnetic broccoli-like microcapsules formed an excellent superamphiphobic coating-layer on a curved geometry by simply applying an external magnetic field. Capsule ; Core (optical fiber) ; Biocompatible material ; Materials science ; Nanotechnology ; Biomedical engineering ; Composite material ; Engineering ; Biology Surface Modification and Superhydrophobicity ; Polymer Surface Interaction Studies ; Nanomaterials and Printing Technologies
Authors: Stephan R. Mathis | Saki T. Golafale | Kyril M. Solntsev | Conrad W. Ingram
Source: Crystals (article, 2018-01-22)
Field: Chemistry — Inorganic Chemistry

Anthracene-Based Lanthanide Metal-Organic Frameworks: Synthesis, Structure, Photoluminescence, and Radioluminescence Properties Four anthracene-based lanthanide metal-organic framework structures (MOFs) were synthesized from the combination of the lanthanide ions, Eu3+, Tb3+, Er3+, and Tm3+, with 9,10-anthracenedicarboxylic acid (H2ADC) in dimethylformamide (DMF) under hydrothermal conditions. The 3-D networks crystalize in the triclinic system with P-1 space group with the following compositions: (i) {{[Ln2(ADC)3(DMF)4·DMF]}n, Ln = Eu (1) and Tb (2)} and (ii) {{[Ln2(ADC)3(DMF)2(OH2)2·2DMF·H2O]}n, Ln = Er (3) and Tm (4)}. The metal centers exist in various coordination environments; nine coordinate in (i), while seven and eight coordinate in (ii). The deprotonated ligand, ADC, assumes multiple coordination modes, with its carboxylate functional groups severely twisted away from the plane of the anthracene moiety. The structures show ligand-based photoluminescence, which appears to be significantly quenched when compared with that of the parent H2ADC solid powder. Structure 2 is the least quenched and showed an average photoluminescence lifetime from bi-exponential decay of 0.3 ns. On exposure to ionizing radiation, the structures show radioluminescence spectral features that are consistent with the isolation of the ligand units in its 3-D network. The spectral features vary among the 3-D networks and appear to suggest that the latter undergo significant changes in their molecular and/or electronic structure in the presence of the ionizing radiation. Radioluminescence ; Lanthanide ; Photoluminescence ; Anthracene ; Ligand (biochemistry) ; Triclinic crystal system ; Crystallography ; Carboxylate ; Materials science ; Crystal structure ; Chemistry ; Dimethylformamide ; Photochemistry ; Stereochemistry ; Ion ; Solvent ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Isaac Ojea‐Jiménez | Robin Capomaccio | Inês Osório | Dóra Méhn | Giacomo Ceccone | Rohanah Hussain | Giuliano Siligardi | Pascal Colpo | François Rossi | Douglas Gilliland | Luigi Calzolai
Source: Nanoscale (article, 2018-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rational design of multi-functional gold nanoparticles with controlled biomolecule adsorption: a multi-method approach for in-depth characterization Multi-functionalized nanoparticles are of great interest in biotechnology and biomedicine, especially for diagnostic and therapeutic purposes. However, at the moment the characterization of complex, multi-functional nanoparticles is still challenging and this hampers the development of advanced nanomaterials for biological applications. In this work, we have designed a model system consisting of gold nanoparticles functionalized with two differentially-terminated poly(ethylene oxide) ligands, providing both "stealth" properties and protein-binding capabilities to the nanoparticles. We use a combination of techniques (Centrifugal Liquid Sedimentation, Dynamic Light Scattering, Flow Field Flow Fractionation, Transmission Electron Microscopy, and Circular Dichroism) to: (i) monitor and quantify the ratios of ligand molecules per nanoparticle; (ii) determine the effect of coating density on non-specific protein adsorption; (iii) to assess the number and structure of the covalently-bound proteins. This article aims at comparing the complementary outcomes from typical and orthogonal techniques used in nanoparticle characterization by employing a versatile nanoparticle-ligands-biomolecule model system. Biomolecule ; Characterization (materials science) ; Rational design ; Adsorption ; Nanotechnology ; Colloidal gold ; Nanoparticle ; Materials science ; Chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions
Authors: Zhifa Wu | Chuantao Zheng | Zhiwei Liu | Dan Yao | Wenxue Zheng | Yiding Wang | Fei Wang | Daming Zhang
Source: Sensors (article, 2018-07-07)
Field: Chemistry — Spectroscopy

Investigation of A Slow-Light Enhanced Near-Infrared Absorption Spectroscopic Gas Sensor, Based on Hollow-Core Photonic Band-Gap Fiber Generic modeling and analysis of a slow-light enhanced absorption spectroscopic gas sensor was proposed, using a mode-tuned, hollow-core, photonic band-gap fiber (HC-PBF) as an absorption gas cell. Mode characteristics of the un-infiltrated and infiltrated HC-PBF and gas absorption enhancement of the infiltrated HC-PBF were analyzed. A general rule of microfluidic parameters for targeting different gas species in the near-infrared was obtained. Ammonia (NH₃) was used as an example to explore the effects of slow light on gas detection. The second harmonic (2<i>f</i>) signal and Allan deviation were theoretically investigated based on the derived formulations. Absorption (acoustics) ; Materials science ; Core (optical fiber) ; Infrared ; Optoelectronics ; Photonics ; Optical fiber ; Fiber ; Absorption spectroscopy ; Infrared spectroscopy ; Optics ; Chemistry ; Physics ; Composite material Spectroscopy and Laser Applications ; Photonic and Optical Devices ; Semiconductor Lasers and Optical Devices
Authors: Delphine Vincent | Dominik Mertens | Simone Rochfort
Source: Molecules (article, 2018-10-26)
Field: Chemistry — Spectroscopy

Optimisation of Milk Protein Top-Down Sequencing Using In-Source Collision-Induced Dissociation in the Maxis Quadrupole Time-of-Flight Mass Spectrometer Top-down sequencing in proteomics has come of age owing to continuous progress in LC-MS. With their high resolution and broad mass range, Quadrupole Time-of-Flight (Q-ToF) hybrid mass spectrometers equipped with electrospray ionisation source and tandem MS capability by collision-induced dissociation (CID) can be employed to analyse intact proteins and retrieve primary sequence information. To our knowledge, top-down proteomics methods with Q-ToF have only been evaluated using samples of relatively low complexity. Furthermore, the in-source CID (IS-CID) capability of Q-ToF instruments has been under-utilised. This study aimed at optimising top-down sequencing of intact milk proteins to achieve the greatest sequence coverage possible from samples of increasing complexity, assessed using nine known proteins. Eleven MS/MS methods varying in their IS-CID and conventional CID parameters were tested on individual and mixed protein standards as well as raw milk samples. Top-down sequencing results from the nine most abundant proteoforms of caseins, alpha-lactalbumin and beta-lactoglubulins were compared. Nine MS/MS methods achieved more than 70% sequence coverage overall to distinguish between allelic proteoforms, varying only by one or two amino acids. The optimal methods utilised IS-CID at low energy. This experiment demonstrates the utility of Q-ToF systems for top-down proteomics and that IS-CID could be more frequently employed. Mass spectrometry ; Top-down proteomics ; Tandem mass spectrometry ; Chemistry ; Quadrupole time of flight ; Time-of-flight mass spectrometry ; Proteomics ; Electrospray ionization ; Chromatography ; Analytical Chemistry (journal) ; Computational biology ; Selected reaction monitoring ; Ionization ; Gene ; Biology ; Biochemistry ; Ion Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Identification and Quantification in Food
Authors: Lucia De Marchi | Victor Neto | Carlo Pretti | Etelvina Figueira | Emo Chiellini | Andrea Morelli | Amadeu M.V.M. Soares | Rosa Freitas
Source: Scientific Reports (article, 2018-05-30)
Field: Materials Science — Materials Chemistry

The influence of salinity on the effects of Multi-walled carbon nanotubes on polychaetes Salinity shifts in estuarine and coastal areas are becoming a topic of concern and are one of the main factors influencing nanoparticles behaviour in the environment. For this reason, the impacts of multi-walled carbon nanotubes (MWCNTs) under different seawater salinity conditions were evaluated on the common ragworm Hediste diversicolor, a polychaete species widely used as bioindicator of estuarine environmental quality. An innovative method to assess the presence of MWCNT aggregates in the sediments was used for the first time. Biomarkers approach was used to evaluate the metabolic capacity, oxidative status and neurotoxicity of polychaetes after long-term exposure. The results revealed an alteration of energy-related responses in contaminated polychaetes under both salinity conditions, resulting in an increase of metabolism and expenditure of their energy reserves (lower glycogen and protein contents). Moreover, a concentration-dependent toxicity (higher lipid peroxidation, lower ratio between reduced and oxidized glutathione and activation of antioxidant defences and biotransformation mechanisms) was observed in H. diversicolor, especially when exposed to low salinity. Additionally, neurotoxicity was observed by inhibition of Cholinesterases activity in organisms exposed to MWCNTs at both salinities. Polychaete ; Salinity ; Estuary ; Environmental chemistry ; Bioindicator ; Glycogen ; Chemistry ; Lipid peroxidation ; Neurotoxicity ; Antioxidant ; Environmental science ; Ecology ; Toxicity ; Biology ; Biochemistry Nanoparticles: synthesis and applications ; Environmental Toxicology and Ecotoxicology ; Microplastics and Plastic Pollution
Authors: Victoria E. Blair | Kemal Çelebi | Kläus Müllen | Jan Vermant
Source: Advanced Materials Interfaces (article, 2018-12-27)
Field: Materials Science — Materials Chemistry

Electrically Conductive Thin Films Derived from Bulk Graphite and Liquid–Liquid Interface Assembly Abstract Confinement of particles to fluid–fluid interfaces provides a unique interaction environment, allowing the directed assembly of particles using lateral capillary forces. The particle laden interfacial layers can be deposited onto a variety of substrates for the fabrication of thin film coatings, designed to have structural or functional properties resulting from the interface‐specific structures. For the fabrication of electrically conducting films and specifically graphene‐based coatings, interfacial deposition techniques could offer a low cost and environmentally favorable alternative to conventional gas phase production methods, with possibly a broader choice of substrates. In this work liquid‐phase electrochemical exfoliation is used to produce platelets of few‐layer graphene from bulk graphite which are directly introduced to the water–air interface. These interfaces are characterized through compression experiments and interfacial shear rheology to probe the mechanical properties of the resulting monolayer films and identify mechanical percolation. Further, in situ measurements of electrical conductivity are integrated as a direct indication of electrical percolation. This directly verifies sufficient film quality as an important characteristic of the deposition process. Once deposited on a solid substrate, these films retain their electrical conductivity. But the mechanical properties of the films allow for facile production of freestanding microporous graphene membranes. Materials science ; Graphene ; Graphite ; Exfoliation joint ; Fabrication ; Nanotechnology ; Monolayer ; Thin film ; Substrate (aquarium) ; Composite material ; Percolation (cognitive psychology) ; Deposition (geology) Graphene research and applications ; Solar-Powered Water Purification Methods ; Nanopore and Nanochannel Transport Studies
Authors: Fayiga Abioye O | Saha Uttam K
Source: Annals of Environmental Science and Toxicology (article, 2018-04-17)
Field: Materials Science — Materials Chemistry

Nanoparticles in Biosolids: Effect on Soil Health and Crop Growth Nanoparticles are becoming popular from their use in medicine for therapy, diagnostics and imaging, in pharmacy for drug delivery, to its use in electronics, engineering and manufacturing industries. This wide application has increased their presence in the environment especially in wastewater from municipal and industrial sources. They end up in the fi nal product; biosolids which are treated sewage sludge from wastewater treatment plants. Due to limited space in landfi lls and cost effectiveness, biosolids are predominantly disposed in land applications as organic fertilizer for crop production or land reclamation. Nanoparticles have been detected in wastewater and biosolids raising concerns about their effect on soil health and crop growth. Biosolids ; Pharmacy ; Drug delivery ; Nanoparticle ; Electronics ; Crop ; Nanotechnology ; Environmental science ; Medicine ; Materials science ; Engineering ; Environmental engineering ; Agronomy ; Nursing Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanotechnology research and applications
Authors: Takuya Minami | Yoshishige Okuno
Source: MRS Advances (article, 2018-05-21)
Field: Materials Science — Materials Chemistry

Number Density Descriptor on Extended-Connectivity Fingerprints Combined with Machine Learning Approaches for Predicting Polymer Properties Substructure ; Materials science ; Polymer ; Dimensionality reduction ; Replication (statistics) ; Ab initio ; Density functional theory ; Biological system ; Artificial intelligence ; Computer science ; Pattern recognition (psychology) ; Mathematics ; Computational chemistry ; Physics ; Statistics ; Composite material Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Fuel Cells and Related Materials
Authors: Robert S. Pennington | Catalina Coll | Sònia Estradé | F. Peiró | Christoph T. Koch
Source: Physical review. B./Physical review. B (article, 2018-01-24)
Field: Materials Science — Materials Chemistry

Neural-network-based depth-resolved multiscale structural optimization using density functional theory and electron diffraction data Iterative neural-network-based three-dimensional structural optimization of atomic positions over tens of nanometers is performed using transmission electron microscope (TEM) diffraction data simulated from density functional theory (DFT) all-electron densities, thus retrieving parameter variations along the beam direction. We first use experimental data to show that the GPAW DFT code's all-electron densities are considerably more accurate for electron diffraction calculations compared to conventional isolated-atom scattering factors, and they also compare well to Wien2K DFT simulations. This DFT-TEM combination is then integrated into an iterative neural-network-optimization-based algorithm (PRIMES, parameter retrieval and inversion from multiple electron scattering) to retrieve nanometer-scale ferroelectric polarization domains and strain in theoretical bulklike specimens from TEM data. DFT and isolated-atom methods produce substantially different diffraction patterns and retrieved polarization domain parameters, and DFT is sufficient to retrieve strain properties from a silicon specimen simulated using experimentally derived structure factors. Thus, we show that the improved accuracy, fast computation, and intuitive integration make the GPAW DFT code well suited for three-dimensional materials characterization and demonstrate this using an iterative neural-network algorithm that is verifiable on the mesoscale and, with DFT integration, self-consistent on the nanoscale. WIEN2k ; Density functional theory ; Materials science ; Diffraction ; Computational physics ; Artificial neural network ; Computer science ; Algorithm ; Optics ; Physics ; Local-density approximation ; Quantum mechanics ; Artificial intelligence Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Peristera-Maria Toziou | Panagiotis Barmpalexis | Paraskevi Boukouvala | Susan T. Verghese | Ioannis Nikolakakis
Source: Journal of Pharmaceutical and Biomedical Analysis (article, 2018-03-05)
Field: Chemistry — Analytical Chemistry

Quantification of live Lactobacillus acidophilus in mixed populations of live and killed by application of attenuated reflection Fourier transform infrared spectroscopy combined with chemometrics Chemistry ; Chemometrics ; Attenuated total reflection ; Fourier transform infrared spectroscopy ; Fourier transform ; Infrared ; Fourier transform spectroscopy ; Infrared spectroscopy ; Lactobacillus acidophilus ; Analytical Chemistry (journal) ; Spectroscopy ; Reflection (computer programming) ; Chromatography ; Optics ; Probiotic ; Bacteria ; Organic chemistry Spectroscopy and Chemometric Analyses ; Probiotics and Fermented Foods ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: J. H. Pacheco‐Sánchez | R. Alejo | H. Cruz-Reyes | Fernando Álvarez
Source: Fuel (article, 2018-09-24)
Field: Chemistry — Analytical Chemistry

Neural networks to fit potential energy curves from asphaltene-asphaltene interaction data Asphaltene ; Statistical physics ; Face (sociological concept) ; Distribution function ; Potential energy ; Distribution (mathematics) ; Intermolecular force ; Chemistry ; Physics ; Thermodynamics ; Mathematics ; Molecule ; Classical mechanics ; Mathematical analysis ; Quantum mechanics Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Yasuyuki Yamamoto | Yushi Nishimura | Shiho Tokonami | Norihito Fukui | Takayuki Tanaka | Atsuhiro Osuka | Hideki Yorimitsu | Takuya Iida
Source: Scientific Reports (article, 2018-07-17)
Field: Materials Science — Materials Chemistry

Macroscopically Anisotropic Structures Produced by Light-induced Solvothermal Assembly of Porphyrin Dimers Porphyrin-based molecules play an important role in natural biological systems such as photosynthetic antennae and haemoglobin. Recent organic chemistry provides artificial porphyrin-based molecules having unique electronic and optical properties, which leads to wide applications in material science. Here, we successfully produced many macroscopically anisotropic structures consisting of porphyrin dimers by light-induced solvothermal assembly with smooth evaporation in a confined volatile organic solvent. Light-induced fluid flow around a bubble on a gold nanofilm generated a sub-millimetre radial assembly of the tens-micrometre-sized petal-like structures. The optical properties of the petal-like structures depend on the relative angle between their growth direction and light polarisation, as confirmed by UV-visible extinction and the Raman scattering spectroscopy analyses, being dramatically different from those of structures obtained by natural drying. Thus, our findings pave the way to the production of structures and polycrystals with unique characteristics from various organic molecules. Porphyrin ; Materials science ; Molecule ; Raman spectroscopy ; Anisotropy ; Spectroscopy ; Evaporation ; Nanotechnology ; Chemical physics ; Photochemistry ; Chemistry ; Optics ; Organic chemistry ; Physics Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials ; Surface Chemistry and Catalysis
Authors: Lukas Böni | Antoni Sánchez‐Ferrer | Mario Widmer | Matthew D. Biviano | Raffaele Mezzenga | Erich J. Windhab | Raymond R. Dagastine | Peter Fischer
Source: ACS Applied Materials & Interfaces (article, 2018-10-29)
Field: Materials Science — Biomaterials

Structure and Nanomechanics of Dry and Hydrated Intermediate Filament Films and Fibers Produced from Hagfish Slime Fibers Intermediate filaments (IFs) are known for their extensibility, flexibility, toughness, and their ability to hydrate. Using keratin-like IFs obtained from slime fibers from the invertebrate Atlantic hagfish ( Myxine glutinosa), films were produced by drop-casting and coagulation on the surface of a MgCl<sub>2</sub> buffer. Drop-casting produced self-supporting, smooth, and dense films rich in β-sheets (61%), whereas coagulation formed thin, porous films with a nanorough surface and a lower β-sheet content (51%). The films hydrated and swelled immediately when immersed in water and did not dissolve. X-ray diffraction showed that the β-crystallites remained stable upon hydration, that swelling presumably happens in the amorphous C-terminal tail-domains of the IFs, and that high salt conditions caused a denser network mesh size, suggesting polyelectrolyte behavior. Hydration resulted in a roughly 1000-fold decrease in apparent Young's modulus from 10<sup>9</sup> to 10<sup>6</sup> Pa as revealed by atomic force microscopy nanoindentation. Nanoindentation-based power-law rheology and stress-relaxation measurements indicated viscoelasticity and a soft-solid hydrogel character for hydrated films, where roughly 80% of energy is elastically stored and 20% is dissipated. By pulling coagulation films from the buffer interface, macroscopic fibers with highly aligned IF β-crystals similar to natural hagfish fibers were produced. We propose that viscoelasticity and strong hydrogen bonding interactions with the buffer interface are crucial for the production of such long biomimetic fibers with aligned β-sheets. This study demonstrates that hagfish fiber IFs can be reconstituted into functional biomimetic materials that are stiff when dry and retain the ability to hydrate to become soft and viscoelastic when in water. Hagfish ; Nanomechanics ; Materials science ; Protein filament ; Nanotechnology ; Dry friction ; Composite material ; Polymer science ; Chemical engineering ; Atomic force microscopy Silk-based biomaterials and applications ; Advanced Materials and Mechanics ; Electrospun Nanofibers in Biomedical Applications