jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Amineh Shafaei | Gholam Reza Khayati
Source: Measurement (article, 2019-11-05)
Field: Materials Science — Materials Chemistry

A predictive model on size of silver nanoparticles prepared by green synthesis method using hybrid artificial neural network-particle swarm optimization algorithm Particle swarm optimization ; Artificial neural network ; Particle size ; Materials science ; Nanoparticle ; Heuristic ; Biological system ; Maxima and minima ; Swarm behaviour ; Factorial experiment ; Algorithm ; Nanotechnology ; Computer science ; Mathematical optimization ; Engineering ; Mathematics ; Chemical engineering ; Artificial intelligence ; Machine learning Nanoparticles: synthesis and applications ; Computer Science and Engineering ; Water and Wastewater Treatment
Authors: Vahid Daghigh | Thomas E. Lacy | Hamid Daghigh | Grace X. Gu | Kourosh T. Baghaei | M.F. Horstemeyer | Charles U. Pittman
Source: Materials Today Communications (article, 2019-11-22)
Field: Materials Science — Polymers and Plastics

Heat deflection temperatures of bio-nano-composites using experiments and machine learning predictions Materials science ; Composite material ; Toughness ; Weaving ; Ethylene propylene rubber ; Composite number ; Polymer ; Copolymer Natural Fiber Reinforced Composites ; Tribology and Wear Analysis ; Mechanical Engineering and Vibrations Research
Authors: Konstantinos G. Papanikolaou | Matthew T. Darby | Michail Stamatakis
Source: ACS Catalysis (article, 2019-11-11)
Field: Materials Science — Materials Chemistry

Engineering the Surface Architecture of Highly Dilute Alloys: An ab Initio Monte Carlo Approach Highly dilute alloys of platinum group metals (PGMs: Pt, Rh, Ir, Pd, and Ni) with coinage metals (Cu, Au, and Ag) serve as highly selective and coke-resistant catalysts in a number of applications. The catalytic behavior of these materials is governed by the size and shape of the surface “ensembles” of PGM atoms. Therefore, establishing a means of control over the topological architecture of highly dilute alloy surfaces is crucial to optimizing their catalytic performance. In the present work, we use on-lattice Monte Carlo simulations that are parameterized by density functional theory-derived energetics to investigate the surface aggregation of PGM atoms under vacuum conditions and in the presence of CO. We study several highly dilute alloy surfaces at various PGM loadings, including Pd/Au(111), Pd/Ag(111), Pt/Cu(111), Rh/Cu(111), Ir/Ag(111), and Ni/Cu(111). Under vacuum conditions, we observe a thermodynamic preference for dispersion of PGM as single atoms in the surface of the coinage metal host, on all examined alloy surfaces except Ir/Ag(111), where Ir atom aggregation and island formation is preferred. By evaluating the alloy surface structure in the presence of CO, we determine that the size and shape of PGM ensembles can be manipulated by tuning the partial pressure of CO (PCO) on the Pd/Au(111), Pd/Ag(111), Ir/Ag(111), and Ni/Cu(111) surfaces. In contrast, we determine that Pt/Cu(111) and Rh/Cu(111) highly dilute alloys are unresponsive to changes in PCO with Rh and Pt dispersing as isolated single atoms within the host matrix, irrespective of gaseous composition. Our findings suggest that it may be possible to fine-tune the surface architecture of highly dilute binary alloys for optimized catalytic performance. Alloy ; Catalysis ; Density functional theory ; Metal ; Kinetic Monte Carlo ; Materials science ; Ab initio ; Platinum ; Ab initio quantum chemistry methods ; Chemistry ; Crystallography ; Chemical physics ; Physical chemistry ; Monte Carlo method ; Computational chemistry ; Metallurgy ; Molecule Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Machine Learning in Materials Science
Authors: Xingyu Wang | Fujian Tang | Xiaoning Qi | Zhibin Lin | Dante Battocchi | Xi Chen
Source: Nanomaterials (article, 2019-10-17)
Field: Materials Science — Materials Chemistry

Enhanced Protective Coatings Based on Nanoparticle fullerene C60 for Oil &amp; Gas Pipeline Corrosion Mitigation Corrosion accounts for huge maintenance cost in the pipeline community. Promotion of protective coatings used for oil/gas pipeline corrosion control, in terms of high corrosion resistance as well as high damage tolerance, are still in high demand. This study was to explore the inclusion of nanoparticle fullerene-C60 in protective coatings for oil/gas pipeline corrosion control and mitigation. Fullerene-C60/epoxy nanocomposite coatings were fabricated using a solvent-free dispersion method through high-speed disk (HSD) and ultrasonication. The morphology of fullerene-C60 particles was characterized by transmission electron microscopy (TEM), and dynamic light scattering (DLS). The data analysis indicated that the nanoparticles were effectively dispersed in the matrix. The performance of the nanocomposites was investigated through their mechanical and electrochemical properties, including corrosion potential, tensile strength, strain at failure, adhesion to substrate, and durability performance. Dogbone shaped samples were fabricated to study the tensile properties of the nanocomposites, and improvement of strength, ultimate strain, and Young's modulus were observed in the C60/epoxy specimens. The results demonstrated that the C60/epoxy composite coatings also had improvements in adhesion strength, suggesting that they could provide high damage tolerance of coatings for engineering applications. Moreover, the electrochemical impedance spectroscopy (EIS) results generated from the accelerated durability test revealed that the developed fullerene-C60 loaded composite coatings exhibited significantly improved corrosion resistance. The nanocomposite with 0.5 and 1.0 wt.% of C60 particles behaved as an intact layer for corrosion protection, even after 200-h salt spray exposure, as compared to the control coating without nanofiller in which severe damage by over 50% reduction was observed. Materials science ; Corrosion ; Nanocomposite ; Ultimate tensile strength ; Composite material ; Epoxy ; Nanoparticle ; Coating ; Nanotechnology Corrosion Behavior and Inhibition ; Metal and Thin Film Mechanics ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Alberto Boretti | Lorenzo Rosa | Jonathan Blackledge | Stefania Castelletto
Source: Beilstein Journal of Nanotechnology (review, 2019-11-04)
Field: Materials Science — Materials Chemistry

Nitrogen-vacancy centers in diamond for nanoscale magnetic resonance imaging applications The nitrogen-vacancy (NV) center is a point defect in diamond with unique properties for use in ultra-sensitive, high-resolution magnetometry. One of the most interesting and challenging applications is nanoscale magnetic resonance imaging (nano-MRI). While many review papers have covered other NV centers in diamond applications, there is no survey targeting the specific development of nano-MRI devices based on NV centers in diamond. Several different nano-MRI methods based on NV centers have been proposed with the goal of improving the spatial and temporal resolution, but without any coordinated effort. After summarizing the main NV magnetic imaging methods, this review presents a survey of the latest advances in NV center nano-MRI. Diamond ; Vacancy defect ; Magnetometer ; Nanoscopic scale ; Nitrogen-vacancy center ; Materials science ; Nanotechnology ; Magnetic resonance imaging ; Nano- ; Nuclear magnetic resonance ; Physics ; Magnetic field ; Medicine Diamond and Carbon-based Materials Research ; Ion-surface interactions and analysis ; Electronic and Structural Properties of Oxides
Authors: Sadaf Bashir Khan | Syed Irfan | Zhuanghao Zheng | Shern‐Long Lee
Source: Materials (article, 2019-05-07)
Field: Materials Science — Surfaces, Coatings and Films

Influence of Refractive Index on Antireflectance Efficiency of Thin Films In today's world, scientific development is tremendously strengthened by imitating natural processes. This development remarkably validates progressive and efficient operation of multifunctional thin films in variable ecological circumstances. We use TFCalc thinfilm software, a reliable and trustworthy simulation tool, to design antireflective (AR) coatings for solar cells that can operate in varying environmental conditions and can be functional according to user-defined conditions. Silicon nearly reflects 36% light in the 550 nm wavelength region, causing a significant loss in solar cell efficiency. We used silicon as the substrate on which we designed and fabricated a trilayer inorganic oxide AR thin films, and this reduced it reflectance to <4% in the 300~800 nm wavelength range. Because of their distinguishing physical physiognomies, we used a combination of different inorganic oxides, comprising high-, low-, and medium-refractive indices, to model AR coatings in the desired wavelength range. Experimental implementation of the designed AR thin films in the present study unlocks new techniques for production of competent, wideband-tunable AR coatings that are applicable in high-performance photovoltaic applications. Anti-reflective coating ; Materials science ; Thin film ; Refractive index ; Silicon ; Wavelength ; Photovoltaic system ; Substrate (aquarium) ; Optoelectronics ; Optics ; Nanotechnology ; Coating ; Electrical engineering Optical Coatings and Gratings ; Thin-Film Transistor Technologies ; solar cell performance optimization
Authors: Bryan Scherrer | John W. Sheppard | Prashant Jha | Joseph A. Shaw
Source: Journal of Applied Remote Sensing (article, 2019-11-14)
Field: Chemistry — Analytical Chemistry

Hyperspectral imaging and neural networks to classify herbicide-resistant weeds A segment of the field of precision agriculture is being developed to accurately and quickly map the location of herbicide-resistant and herbicide-susceptible weeds using advanced optics and computer algorithms. In our previous paper, we classified herbicide-susceptible and herbicide-resistant kochia [<italic>Bassia scoparia</italic> (L.) Schrad.] using ground-based hyperspectral imaging and a support vector machine learning algorithm, achieving classification accuracies of up to 80%. In our current work, we imaged kochia along with marestail (also called horseweed) [<italic>Conyza canadensis</italic> (L.) Cronquist] and common lambsquarters (<italic>Chenopodium album</italic> L.) and the crops barley, corn, dry pea, garbanzo, lentils, pinto bean, safflower, and sugar beet, all of which were grown at the Southern Agricultural Research Center in Huntley, Montana. These plants were imaged using both ground-based and drone-based hyperspectral imagers and were classified using a neural network machine learning algorithm. Depending on what plants were imaged, the age of the plants, and lighting conditions, the classification accuracies ranged from 77% to 99% for spectra acquired on our ground-based imaging platform and from 25% to 79% on our drone-based platform. These accuracies were generally highest when imaging younger plants. Hyperspectral imaging ; Lambsquarters ; Artificial intelligence ; Precision agriculture ; Weed ; Agronomy ; Computer science ; Biology ; Chenopodium ; Agriculture ; Ecology Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Weed Control and Herbicide Applications
Authors: Ignacio Julián | José L. Hueso | Nidya Lara | Albert Solé‐Daura | Josep M. Poblet | Scott G. Mitchell | Reyes Mallada | Jesús Santamarı́a
Source: Catalysis Science & Technology (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Polyoxometalates as alternative Mo precursors for methane dehydroaromatization on Mo/ZSM-5 and Mo/MCM-22 catalysts Catalytic stability and overall performance enhancement for the methane dehydroaromatization process using a combination of hexamolybdate species as Mo precursors and MCM-22 as catalysts support. Catalysis ; Methane ; Chemistry ; ZSM-5 ; Chemical engineering ; Zeolite ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Catalysis and Oxidation Reactions ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Suhair Sunoqrot | Tahany Al-Debsi | Eveen Al‐Shalabi | Lina Hasan Ibrahim | Farid N. Faruqu | Adam A. Walters | Robert G. Palgrave | Khuloud T. Al‐Jamal
Source: ACS Biomaterials Science & Engineering (article, 2019-10-18)
Field: Materials Science — Biomaterials

Bioinspired Polymerization of Quercetin to Produce a Curcumin-Loaded Nanomedicine with Potent Cytotoxicity and Cancer-Targeting Potential in Vivo Nanomedicine has had a profound impact on the treatment of many diseases, especially cancer. However, synthesis of multifunctional nanoscale drug carriers often requires multistep coupling and purification reactions, which can pose major scale-up challenges. Here, we leveraged bioinspired oxidation-triggered polymerization of catechols to synthesize nanoparticles (NPs) from the plant polyphenol quercetin (QCT) loaded with a hydrophobic anticancer drug, curcumin, and functionalized with poly(ethylene glycol) (PEG) for steric stabilization in one reaction step. NPs were formed by base-catalyzed oxidative self-polymerization of QCT in the presence of curcumin and thiol-terminated PEG upon mixing in a universal solvent (dimethyl sulfoxide), followed by self-assembly with the gradual addition of water. Dynamic light scattering and X-ray photoelectron spectroscopy were used to confirm NP PEGylation. Drug loading was verified by UV-vis spectroscopy. Curcumin-loaded NPs were efficiently internalized by CT26 murine colon cancer cells as determined by flow cytometry and confocal microscopy. NPs also demonstrated sustained release and potent cytotoxicity in vitro. Moreover, in vivo imaging of CT26 tumor-bearing Balb/c mice following tail vein injection of DiR-labeled QCT NPs showed steady tumor accumulation of the NPs up to 24 h. This was further supported by significant tumor uptake of curcumin-loaded QCT NPs as measured by flow cytometry analysis of tumor homogenates. Our findings present a greener synthetic route for the fabrication of drug-loaded surface-functionalized NPs from poorly water-soluble plant polyphenols such as QCT as promising anticancer delivery systems. Curcumin ; Nanomedicine ; Chemistry ; In vivo ; Drug delivery ; Cytotoxicity ; Dynamic light scattering ; Polymerization ; PEGylation ; Nanoparticle ; Biophysics ; Materials science ; Nanotechnology ; Biochemistry ; Organic chemistry ; Polyethylene glycol ; In vitro ; Polymer Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Dendrimers and Hyperbranched Polymers
Authors: Andrey Belyaev | Yi‐Ting Chen | Zong‐Ying Liu | Philip Hindenberg | Chih‐I Wu | Pi‐Tai Chou | Carlos Romero‐Nieto | Igor O. Koshevoy
Source: Chemistry - A European Journal (article, 2019-02-21)
Field: Chemistry — Organic Chemistry

Intramolecular Phosphacyclization: Polyaromatic Phosphonium P‐Heterocycles with Wide‐Tuning Optical Properties Rationally designed cationic phospha-polyaromatic fluorophores were prepared through intramolecular cyclization of the tertiary ortho-(acene)phenylene-phosphines mediated by Cu<sup>II</sup> triflate. As a result of phosphorus quaternization, heterocyclic phosphonium salts 1 c-3 c, derived from naphthalene, phenanthrene, and anthracene cores, exhibited very intense blue to green fluorescence (Φ<sub>em</sub> =0.38-0.99) and high photostability in aqueous medium. The structure-emission relationship was further investigated by tailoring the electron-donating functions to the anthracene moiety to give dyes 4 c-6 c with charge-transfer character. The latter significantly decreases the emission energy to reach near-IR region. Thus, the intramolecular phosphacyclization renders an ultra-wide tuning of fluorescence from 420 nm (1 c) to 780 nm (6 c) in solution, extended to 825 nm for 6 c in the solid state with quantum efficiency of approximately 0.07. The physical behavior of these new dyes was studied spectroscopically, crystallographically, and electrochemically, whereas computational analysis was used to correlate the experimental data with molecular electronic structures. The excellent stability, water solubility, and attractive photophysical characteristics make these phosphonium heterocycles powerful tools in cell imaging. Phosphonium ; Intramolecular force ; Materials science ; Chemistry ; Combinatorial chemistry ; Organic chemistry Radical Photochemical Reactions ; Organophosphorus compounds synthesis ; Sulfur-Based Synthesis Techniques
Authors: Keshav Sharma | G Srinivas
Source: Materials Today Proceedings (article, 2019-12-31)
Field: Materials Science — Polymers and Plastics

Flying smart: Smart materials used in aviation industry Aerospace ; Smart material ; Morphing ; Mechanical engineering ; Process (computing) ; Automation ; Computer science ; Aviation ; Manufacturing engineering ; Engineering ; Materials science ; Aerospace engineering ; Nanotechnology ; Artificial intelligence Polymer composites and self-healing ; Shape Memory Alloy Transformations ; Advanced Materials and Mechanics
Authors: Lü, Jing-tao | Hu, Bing-zhong | Hedegård, Per | Brandbyge, Mads
Source: Research at the University of Copenhagen (University of Copenhagen) (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matter in different phases. Normally, the atomic dynamics are described by classical equations of motion and the effect of the environment is taken into account through the fluctuating and frictional forces. Generally, the nuclear quantum effects and their coupling to other degrees of freedom are difficult to include in an efficient way. This could be a serious limitation on its application to the study of dynamical properties of materials made from light elements, in the presence of external driving electrical or thermal fields. One example of such system is single molecule dynamics on metal surface, an important system that has received intense study in surface science. In this review, we summarize recent effort in extending the Langevin MD to include nuclear quantum effect and their coupling to flowing electrical current. We discuss its applications in the study of adsorbate dynamics on metal surface, current-induced dynamics in molecular junctions, and quantum thermal transport between different reservoirs. Langevin equation ; Non-equilibrium thermodynamics ; Molecular dynamics ; Quantum ; Langevin dynamics ; Coupling (piping) ; Degrees of freedom (physics and chemistry) ; Physics ; Thermal ; Quantum dynamics ; Thermal fluctuations ; Statistical physics ; Classical mechanics ; Surface (topology) ; Dynamics (music) ; Thermal equilibrium ; Quantum mechanics ; Materials science ; Thermodynamics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Quantum and electron transport phenomena
Authors: Toshikaze Kariyado | Ashvin Vishwanath
Source: Physical Review Research (article, 2019-11-05)
Field: Materials Science — Materials Chemistry

Flat band in twisted bilayer Bravais lattices This paper derives symmetry-based constraints on the effective potential in twisted bilayers of generic but high-symmetric 2D lattices, i.e., Bravais lattices, which help us predict how flat bands are formed. The generic theory also reveals a possibility of anisotropic band flattening, where a band is flattened in one direction but not in the orthogonal direction. Flattening ; Condensed matter physics ; Isotropy ; Bravais lattice ; Electronic band structure ; Anisotropy ; Physics ; Brillouin zone ; Symmetry (geometry) ; Coupling (piping) ; Bilayer ; Dispersion (optics) ; Materials science ; Quantum mechanics ; Geometry ; Mathematics ; Chemistry ; Crystallography ; Membrane 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Alba Sánchez‐Condado | Gabino A. Carriedo | Alejandro Presa Soto | María J. Rodríguez‐Álvarez | Joaquín García‐Álvarez | Eva Hevia
Source: ChemSusChem (article, 2019-03-20)
Field: Chemistry — Organic Chemistry

Organolithium‐Initiated Polymerization of Olefins in Deep Eutectic Solvents under Aerobic Conditions Despite their ubiquitous presence in synthesis, the use of polar organolithium reagents under environmentally benign conditions constitutes one of the greatest challenges in sustainable chemistry. Their high reactivity imposes the use of severely restrictive protocols (e.g., moisture- and oxygen-free, toxic organic solvents, inert atmospheres, low temperatures, etc.). Making inroads towards meeting this challenge, a new air- and moisture-compatible organolithium-mediated methodology for the anionic polymerization of different olefins (e.g., styrenes and vinylpyridines) was established by pioneering the use of deep eutectic solvents (DESs) as an eco-friendly reaction medium in this type of transformation. Fine-tuning of the conditions (sonication of the reaction mixture at 40 °C in the absence of protecting atmosphere) along with careful choice of components of the DES [choline chloride (ChCl) and glycerol (Gly) in a 1:2 ratio] furnished the desired organic polymers (homopolymers and random copolymers) in excellent yields (up to 90 %) and low polydispersities (IPD 1.1-1.3). Remarkably, the in situ-formed polystyril lithium intermediates exhibited a great resistance to hydrolysis in the eutectic mixture 1ChCl/2Gly (up to 1.5 h), hinting at an unexpected high stability of these otherwise highly reactive organolithium species in these unconventional reaction media. This unique stability can be exploited to create well defined block-copolymers. Chemistry ; Polymerization ; Reagent ; Eutectic system ; Reactivity (psychology) ; Organic chemistry ; Copolymer ; Polymer ; Lithium (medication) ; Choline chloride ; Anionic addition polymerization ; Chemical engineering Coordination Chemistry and Organometallics ; Synthetic Organic Chemistry Methods ; Catalytic Cross-Coupling Reactions
Authors: Bin Zheng | Guillaume Maurin
Source: Angewandte Chemie International Edition (article, 2019-07-15)
Field: Chemistry — Inorganic Chemistry

Mechanical Control of the Kinetic Propylene/Propane Separation by Zeolitic Imidazolate Framework‐8 One intriguing feature of many porous MOFs is their stimulus-induced flexibility, which makes them unique compared to standard adsorbents. Here we propose an innovative concept to achieve an efficient kinetic separation of species with similar properties by the mechanical fine-tuning of the pore architecture of the flexible zeolitic imidazolate framework ZIF-8. This unprecedented approach was applied to one of the most challenging societally relevant separations: the separation of propylene and propane, which is of vital importance in the petrochemical industry. It was demonstrated that the application of an external pressure creates a gradual enhancement in the propylene/propane diffusion selectivity to more than one order of magnitude at 1 GPa pressure. A detailed analysis of the molecular simulations was further able to unravel the origin of this unusual behavior at the atomistic level. Zeolitic imidazolate framework ; Propane ; Petrochemical ; Porosity ; Imidazolate ; Selectivity ; Materials science ; Chemical engineering ; Adsorption ; Kinetic control ; Chemistry ; Metal-organic framework ; Nanotechnology ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Magnetism in coordination complexes