jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bradley D. Frank | Milena Perovic | Saveh Djalali | Markus Antonietti | Martin Oschatz | Lukas Zeininger
Source: ACS Applied Materials & Interfaces (article, 2021-06-29)
Field: Materials Science — Materials Chemistry

Synthesis of Polymer Janus Particles with Tunable Wettability Profiles as Potent Solid Surfactants to Promote Gas Delivery in Aqueous Reaction Media Janus particles exhibit a strong tendency to directionally assemble and segregate to interfaces and thus offer advantages as colloidal analogues of molecular surfactants to improve the stability of multiphasic mixtures. Investigation and application of the unique adsorption properties require synthetic procedures that enable careful design and reliable control over the particles' asymmetric chemistry and wettability profiles with high morphological uniformity across a sample. Herein, we report on a novel one-step synthetic approach for the generation of amphiphilic polymer Janus particles with highly uniform and tunable wettability contrasts, which is based on using reconfigurable bi-phasic Janus emulsions as versatile particle scaffolds. Two phase-separated acrylate oils were used as the constituent droplet phases and transformed into their solidified Janus particle replicas via UV-induced radical polymerization. Using Janus emulsions as particle precursors offers the advantage that their internal droplet geometry can be fine-tuned by changing the force balance of surface tensions acting at the individual interfaces via surfactants or the volume ratio of the constituent phases. In addition, preassembled functional surfactants at the droplet interfaces can be locked in position upon polymerization, which enables both access toward postfunctionalization reaction schemes and the generation of highly uniform Janus particles with adjustable wettability profiles. Depending on the particle morphology and wettability, their interfacial position can be adjusted, which allows us to stabilize either air bubbles-in-water or water droplets-in-air (liquid marbles). Motivated by the interfacial activity of the particles and particularly the longevity of the resulting particle-stabilized air-in-water bubbles, we explored their ability to promote the delivery of oxygen inside a liquid-phase reaction medium, namely, for the heterogeneous Au-NP-mediated catalytic oxidation of d-glucose. We observed a 2.2-fold increase in the reaction rate attributed to the increase of the local concentration of oxygen around catalysts, thus showcasing a new strategy to overcome the limited solubility of gases in aqueous reaction media. Janus ; Wetting ; Materials science ; Janus particles ; Particle (ecology) ; Polymer ; Nanotechnology ; Polymerization ; Chemical engineering ; Amphiphile ; Adsorption ; Composite material ; Organic chemistry ; Chemistry ; Copolymer Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Proteins in Food Systems
Authors: Xiang Gong | Shuyi Guo | Zhao Jiang | Bolun Yang | Tao Fang
Source: International Journal of Hydrogen Energy (article, 2021-08-14)
Field: Materials Science — Materials Chemistry

Tuning the alloy degree for Pd-M/Al2O3 (M=Co/ Ni /Cu) bimetallic catalysts to enhance the activity and selectivity of dodecahydro-N-ethylcarbazole dehydrogenation Dehydrogenation ; Bimetallic strip ; Catalysis ; Selectivity ; Alloy ; Hydrogen storage ; Materials science ; Chemical engineering ; Hydrogen ; Nanoparticle ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Metallurgy ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Sergio Conejeros | Bogdan Guster | Pere Alemany | Jean‐Paul Pouget | Enric Cañadell
Source: Chemistry of Materials (article, 2021-07-06)
Field: Materials Science — Materials Chemistry

Rich Polymorphism of Layered NbS<sub>3</sub> Layered group V transition-metal trichalcogenides are paradigmatic low-dimensional materials providing an ever increasing series of unusual properties. They are all based on the same basic building units, one-dimensional MX3 (M = Nb, Ta; X = S, Se) trigonal-prismatic chains that condense into layers, but their electronic structures exhibit significant differences leading to a broad spectrum of transport properties, ranging from metals with one, two, or three charge density wave instabilities to semimetals with potential topological properties or semiconductors. The different physical and chemical properties are shown to be related with subtle structural differences within the layers that result in half-, third-, or quarter-filled quasi-one-dimensional Nb dz2-type bands, providing a clear-cut illustration of the intimate link between structural and electronic features within a family of solids. An interesting yet not sufficiently explored feature of these solids is the polymorphism. Based on both experimental and new theoretical results, we examine this aspect for NbS3 and show that at least seven different polymorphs with a stability compatible with the presently known phases of this compound are possible. We discuss a simple rationale for the physical properties of the presently known polymorphs as well as predictions for those that have still not been characterized or prepared. It is argued that some of the presently unknown polymorphs may have been prepared in an uncontrolled way as mixtures of different phases which could not be structurally characterized. The rich landscape of structures and properties found for this van der Waals material is suggested to represent an ideal platform for the preparation of flakes with fine-tuned properties for applications in new electronic and optoelectronic devices. van der Waals force ; Polymorphism (computer science) ; Semimetal ; Transition metal ; Chemical physics ; Semiconductor ; Materials science ; Crystallography ; Chemistry ; Molecule ; Band gap 2D Materials and Applications ; MXene and MAX Phase Materials ; Iron-based superconductors research
Authors: Chau Ming So | On Ying Yuen | Shan Shan Ng | Zicong Chen
Source: ACS Catalysis (article, 2021-06-14)
Field: Chemistry — Organic Chemistry

General Chemoselective Suzuki–Miyaura Coupling of Polyhalogenated Aryl Triflates Enabled by an Alkyl-Heteroaryl-Based Phosphine Ligand This study describes a general chemoselective Suzuki–Miyaura coupling of polyhalogenated aryl triflates with the reactivity order of C–Cl > C–OTf using a Pd/L33 catalyst. The methine hydrogen and the steric hindrance offered by the alkyl bottom ring of L33 were found to be key factors in reactivity and chemoselectivity. With the Pd/L33 catalyst, a wide range of polyhalogenated (hetero)aryl triflates, which were independent of the substrates and of the relative positioning of the competing reaction sites, coupled well with (hetero)aryl, alkenyl, and alkylboronic acids to obtain the corresponding products with good chemoselectivity and yields. The chemoselective reaction could easily be scaled up to the gram scale, and the use of parts per million levels of Pd catalyst (as low as 10 ppm Pd) was achieved. Chemoselectivity ; Aryl ; Steric effects ; Reactivity (psychology) ; Chemistry ; Alkyl ; Catalysis ; Phosphine ; Ligand (biochemistry) ; Combinatorial chemistry ; Organic chemistry ; Medicinal chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions
Authors: Noah Hutchinson | Yuelin Wu | Yale Wang | Muskan Kanungo | Anna DeBruine | Emma Kroll | De’Jorra Gilmore | Zachary Eckrose | Stéphanie Gaston | Phoebe Matel | M. Kaltchev | Anne-Marie Nickel | Subha Kumpaty | Xiaolin Hua | Wujie Zhang
Source: Nanomaterials (article, 2021-12-23)
Field: Materials Science — Materials Chemistry

Green Synthesis of Gold Nanoparticles Using Upland Cress and Their Biochemical Characterization and Assessment This research focuses on the plant-mediated green synthesis process to produce gold nanoparticles (Au NPs) using upland cress (Barbarea verna), as various biomolecules within the upland cress act as both reducing and capping agents. The synthesized gold nanoparticles were thoroughly characterized using UV-vis spectroscopy, surface charge (zeta potential) analysis, scanning electron microscopy-energy-dispersive X-ray spectroscopy (SEM-EDX), atomic force microscopy (AFM), attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR), and X-ray diffraction (XRD). The results indicated the synthesized Au NPs are spherical and well-dispersed with an average diameter ~11 nm and a characteristic absorbance peak at ~529 nm. EDX results showed an 11.13% gold content. Colloidal Au NP stability was confirmed with a zeta potential (ζ) value of -36.8 mV. X-ray diffraction analysis verified the production of crystalline face-centered cubic gold. Moreover, the antimicrobial activity of the Au NPs was evaluated using Gram-negative <i>Escherichia</i><i>coli</i> and Gram-positive <i>Bacillus megaterium</i>. Results demonstrated concentration-dependent antimicrobial properties. Lastly, applications of the Au NPs in catalysis and biomedicine were evaluated. The catalytic activity of Au NPs was demonstrated through the conversion of 4-nitrophenol to 4-aminophenol which followed first-order kinetics. Cellular uptake and cytotoxicity were evaluated using both BMSCs (stem) and HeLa (cancer) cells and the results were cell type dependent. The synthesized Au NPs show great potential for various applications such as catalysis, pharmaceutics, and biomedicine. Zeta potential ; Colloidal gold ; Fourier transform infrared spectroscopy ; Nanoparticle ; Materials science ; Absorbance ; Nuclear chemistry ; Attenuated total reflection ; Scanning electron microscope ; Nanotechnology ; Dynamic light scattering ; Chemical engineering ; Catalysis ; Spectroscopy ; Chemistry ; Analytical Chemistry (journal) ; Organic chemistry ; Chromatography Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Graphene and Nanomaterials Applications
Authors: L. Landi | Yeimmy Peralta-Ruíz | Clemencia Chaves‐López | Gianfranco Romanazzi
Source: Frontiers in Plant Science (article, 2021-11-11)
Field: Materials Science — Biomaterials

Chitosan Coating Enriched With Ruta graveolens L. Essential Oil Reduces Postharvest Anthracnose of Papaya (Carica papaya L.) and Modulates Defense-Related Gene Expression Anthracnose of papaya (<i>Carica papaya</i> L.) caused by the fungus <i>Colletotrichum</i> spp. is one of the most economically important postharvest diseases. Coating with chitosan (CS) and <i>Ruta graveolens</i> essential oil (REO) might represent a novel eco-friendly method to prevent postharvest anthracnose infection. These compounds show both antimicrobial and eliciting activities, although the molecular mechanisms in papaya have not been investigated to date. In this study, the effectiveness of CS and REO alone and combined (CS-REO) on postharvest anthracnose of papaya fruit during storage were investigated, along with the expression of selected genes involved in plant defense mechanisms. Anthracnose incidence was reduced with CS, REO, and CS-REO emulsions after 9 days storage at 25°C, by 8, 21, and 37%, respectively, with disease severity reduced by 22, 29, and 44%, respectively. Thus, McKinney's decay index was reduced by 22, 30, and 44%, respectively. A protocol based on reverse transcription quantitative real-time PCR (RT-qPCR) was validated for 17 papaya target genes linked to signaling pathways that regulate plant defense, pathogenesis-related protein, cell wall-degrading enzymes, oxidative stress, abiotic stress, and the phenylpropanoid pathway. CS induced gene upregulation mainly at 6 h posttreatment (hpt) and 48 hpt, while REO induced the highest upregulation at 0.5 hpt, which then decreased over time. Furthermore, CS-REO treatment delayed gene upregulation by REO alone, from 0.5 to 6 hpt, and kept that longer over time. This study suggests that CS stabilizes the volatile and/or hydrophobic substances of highly reactive essential oils. The additive effects of CS and REO were able to reduce postharvest decay and affect gene expression in papaya fruit. Postharvest ; Carica ; Phenylpropanoid ; Horticulture ; Elicitor ; Downregulation and upregulation ; Biology ; Essential oil ; Chemistry ; Botany ; Gene ; Biochemistry ; Biosynthesis Nanocomposite Films for Food Packaging ; Plant-Microbe Interactions and Immunity ; Nanoparticles: synthesis and applications
Authors: Daniele Tammaro | Roberta Della Gatta | Massimiliano M. Villone | Pier Luca Maffettone
Source: Advanced Engineering Materials (article, 2021-10-09)
Field: Materials Science — Polymers and Plastics

Continuous 3D Printing of Hierarchically Structured Microfoamed Objects We report the design and results of a novel process combining 3D printing and foaming to produce microfoamed polymeric structures, from simple strands to more complex architectures, using physical blowing agents. Foaming processes are extensively operated in polymeric cellular materials industry to produce pores, yet without spatial control of their positioning. This intrinsic stochasticity may introduce imperfections, which reduce the mechanical properties of the material, thus regular (e.g., periodic) porous structures would be more desirable. 3D printing allows to fabricate polymeric cellular materials with empty spaces in a well‐defined periodic structure. To this end, very expensive 3D printers are required to achieve micron‐resolution pores. Correspondingly, the production time is dramatically large and becomes a bottleneck to the industrial scale‐up. Herein, an innovative technique combining the simplicity of polymer foaming with the precision of 3D printing is presented. The resulting materials have the advantages of both the techniques: they have a micron‐controlled cell structure and can be printed at reasonable costs and time. The proposed approach is validated using a bio‐based and compostable polymer, namely, polylactic acid (PLA). The resulting foamed strands and hierarchical structures are novel in terms of morphology and show a controlled local porosity and superior mechanical properties. 3D printing ; Materials science ; Polylactic acid ; Porosity ; Bottleneck ; Polymer ; Nanotechnology ; Blowing agent ; Process (computing) ; Process engineering ; Computer science ; Composite material Polymer Foaming and Composites ; Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications
Authors: Angela Baracu | Christopher A. Dirdal | Andrei Avram | Adrian Dinescu | R. Müller | Geir Uri Jensen | Paul C. V. Thrane | Hallvard Angelskår
Source: Micromachines (article, 2021-04-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurface Fabrication by Cryogenic and Bosch Deep Reactive Ion Etching The research field of metasurfaces has attracted considerable attention in recent years due to its high potential to achieve flat, ultrathin optical devices of high performance. Metasurfaces, consisting of artificial patterns of subwavelength dimensions, often require fabrication techniques with high aspect ratios (HARs). Bosch and Cryogenic methods are the best etching candidates of industrial relevance towards the fabrication of these nanostructures. In this paper, we present the fabrication of Silicon (Si) metalenses by the UV-Nanoimprint Lithography method and cryogenic Deep Reactive Ion Etching (DRIE) process and compare the results with the same structures manufactured by Bosch DRIE both in terms of technological achievements and lens efficiencies. The Cryo- and Bosch-etched lenses attain efficiencies of around 39% at wavelength λ = 1.50 µm and λ = 1.45 µm against a theoretical level of around 61% (for Si pillars on a Si substrate), respectively, and process modifications are suggested towards raising the efficiencies further. Our results indicate that some sidewall surface roughness of the Bosch DRIE is acceptable in metalense fabrication, as even significant sidewall surface roughness in a non-optimized Bosch process yields reasonable efficiency levels. Deep reactive-ion etching ; Fabrication ; Materials science ; Etching (microfabrication) ; Reactive-ion etching ; Nanoimprint lithography ; Surface roughness ; Nanotechnology ; Lithography ; Silicon ; Substrate (aquarium) ; Surface finish ; Optoelectronics ; Layer (electronics) ; Composite material Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Marina Lukić | Igor Lukić | Tihomir Moslavac
Source: Horticulturae (review, 2021-11-13)
Field: Chemistry — Organic Chemistry

Sterols and Triterpene Diols in Virgin Olive Oil: A Comprehensive Review on Their Properties and Significance, with a Special Emphasis on the Influence of Variety and Ripening Degree Olive oil is considered one of the most valuable vegetable oils and is highly appreciated by consumers for its specific and distinguishable taste and aroma, as well as its nutritional value. Sterols and triterpene diols are important carriers of bioactive properties of olive oil and are responsible for some of the beneficial effects of its consumption on human health, such as lowering serum LDL-cholesterol levels and significantly reducing the risk of cardiovascular diseases. The concentration of total sterols and the proportions of particular sterols and triterpene diols are among the parameters used to verify and prove the authenticity of olive oil in accordance with the EU and other countries’ regulations. Finally, their composition has been shown to have high discrimination potential for ensuring traceability with respect to variety, geographical origin, harvest date, and other factors. For these reasons, the research on sterols and triterpene diols in olive oil is an ever-growing field of scientific interest with great practical importance. This review focuses on all the important aspects of sterols and triterpene diols in olive oil, from their chemical structure, biosynthesis, occurrence and role in plants, health benefits, and their use in official controls of olive oil purity and authenticity, to a conclusive survey on the recent findings about the effects of different factors of influence on their content and composition, with a detailed comparative analysis of studies that investigated the effects of the two most important factors, variety and ripening degree. Triterpene ; Olive oil ; Food science ; Ripening ; Chemistry ; Medicine Edible Oils Quality and Analysis ; Cholesterol and Lipid Metabolism ; Antioxidant Activity and Oxidative Stress
Authors: Yanwei Liu | Leyun Wang | Huan Zhang | Gaoming Zhu | Jie Wang | Yuhui Zhang | Xiaoqin Zeng
Source: Metallurgical and Materials Transactions A (article, 2021-01-19)
Field: Materials Science — Biomaterials

Accelerated Development of High-Strength Magnesium Alloys by Machine Learning Microstructure ; Alloy ; Materials science ; Magnesium ; Vickers hardness test ; Work (physics) ; Metallurgy ; Magnesium alloy ; Mechanical engineering ; Engineering Magnesium Alloys: Properties and Applications ; Metal and Thin Film Mechanics ; MXene and MAX Phase Materials
Authors: Viktor Zaverkin | David Holzmüller | Ingo Steinwart | Johannes Kästner
Source: Journal of Chemical Theory and Computation (article, 2021-09-29)
Field: Materials Science — Materials Chemistry

Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the simultaneous training of NNs on energies and forces, which are a prerequisite for, e.g., molecular dynamics simulations, can be demanding. In this work, we present an improved NN architecture based on the previous GM-NN model [Zaverkin V.; Kästner, J. <i>J. Chem. Theory Comput</i>. 2020, 16, 5410-5421], which shows an improved prediction accuracy and considerably reduced training times. Moreover, we extend the applicability of Gaussian moment-based interatomic potentials to periodic systems and demonstrate the overall excellent transferability and robustness of the respective models. The fast training by the improved methodology is a prerequisite for training-heavy workflows such as active learning or learning-on-the-fly. Gaussian ; Statistical physics ; Computer science ; Artificial neural network ; Sample (material) ; Molecular dynamics ; Interatomic potential ; Molecule ; Chemical physics ; Computational chemistry ; Physics ; Artificial intelligence ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Various Chemistry Research Topics
Authors: Mashroor S. Nitol | Doyl Dickel | Christopher D. Barrett
Source: Acta Materialia (article, 2021-10-28)
Field: Materials Science — Materials Chemistry

Machine learning models for predictive materials science from fundamental physics: An application to titanium and zirconium Materials science ; Phase diagram ; Zirconium ; Artificial neural network ; Titanium ; Phonon ; Molecular dynamics ; Formalism (music) ; Phase (matter) ; Atom (system on chip) ; Statistical physics ; Thermodynamics ; Machine learning ; Condensed matter physics ; Computer science ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Nuclear Materials and Properties ; X-ray Diffraction in Crystallography
Authors: Jianbao Gao | Jing Zhong | Guangchen Liu | Shenglan Yang | Bo Song | Lijun Zhang | Zuming Liu
Source: Advanced Powder Materials (article, 2021-11-22)
Field: Materials Science — Materials Chemistry

A machine learning accelerated distributed task management system (Malac-Distmas) and its application in high-throughput CALPHAD computation aiming at efficient alloy design High-throughput calculations/simulations are the prerequisite for the efficient design of high-performance materials. In this paper, a machine learning accelerated distributed task management system (Malac-Distmas) was developed to realize the high-throughput calculations (HTCs) and storage of various data. The machine learning was embedded in Malac-Distmas to densify the output data, reduce the amount of calculation and achieve the acceleration of high-throughput calculations. Based on the Malac-Distmas coupling with CALPHAD software, HTCs of thermodynamics, kinetics, and thermophysical properties, including Gibbs free energy, phase diagram, Scheil-Gulliver solidification simulation, thermodynamic properties, thermophysical properties, diffusion simulation, and precipitation simulation, have been performed for demonstration. Furthermore, it is highly anticipated that the Malac-Distmas can also be coupled with any calculation/simulation software/code, which provides a console model to achieve different types of HTCs for efficient alloy design. CALPHAD ; Throughput ; Computer science ; Computation ; Software ; Task (project management) ; Computational science ; Coupling (piping) ; Phase diagram ; Phase (matter) ; Materials science ; Engineering ; Chemistry ; Algorithm ; Systems engineering ; Metallurgy ; Operating system Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Solidification and crystal growth phenomena