jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eric S. Harper | Eleanor Coyle | Jonathan P. Vernon | Matthew S. Mills
Source: Physical review. B./Physical review. B (article, 2020-05-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse design of broadband highly reflective metasurfaces using neural networks Metamaterials exhibit optical properties not observed in traditional materials. Such behavior emerges from the interaction of light with precisely engineered subwavelength features built from different constituent materials. Recent research into the design and fabrication of metamaterial-based devices has established a foundation for the next generation of functional materials. Of particular interest is the all-dielectric metasurface, a two-dimensional metamaterial exploiting shape-dependent resonant features while avoiding losses through the use of dielectric building blocks. However, even this simple metamaterial class has a nearly infinite number of possible configurations; researchers now require new methods to efficiently explore these types of design spaces. In this work, we employ rigorous coupled wave analysis to calculate reflection and transmission spectra associated with a class of open-cylinder all-dielectric metasurface. By altering the geometric parameters of open-cylinder metasurfaces, we generate a sparse training data set and construct artificial neural networks capable of relating metasurface geometries to reflection and transmission spectra. Here, we successfully demonstrate that pseudo autodecoder neural networks can suggest device geometries based on a requested optical performance---inverting the design process for this metasurface class. As an example, we query for and discover a particular open-cylinder metasurface displaying a reflection band $R\ensuremath{\ge}99%$ centered at ${\ensuremath{\lambda}}_{0}=1550\phantom{\rule{0.16em}{0ex}}\mathrm{nm}$ that is much broader $\mathrm{\ensuremath{\Delta}}\ensuremath{\lambda}=450\phantom{\rule{0.16em}{0ex}}\mathrm{nm}$ than anything reported for optical metasurfaces. We then analyze the modal interplay in the open-cylinder metasurface to better understand the underlying physics driving the broadband behavior. Ultimately, we conclude that neural networks are ideally suited for generally approaching these types of complex inverse design problems. Metamaterial ; Reflection (computer programming) ; Physics ; Broadband ; Dielectric ; Inverse ; Optics ; Cylinder ; Transmission (telecommunications) ; Planar ; Set (abstract data type) ; Computer science ; Optoelectronics ; Telecommunications ; Geometry ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Photonic Crystals and Applications
Authors: Chongze Hu | Yunxing Zuo | Chi Chen | Shyue Ping Ong | Jian Luo
Source: Materials Today (article, 2020-04-04)
Field: Materials Science — Materials Chemistry

Genetic algorithm-guided deep learning of grain boundary diagrams: Addressing the challenge of five degrees of freedom Degrees of freedom (physics and chemistry) ; Algorithm ; Grain boundary ; Computer science ; Genetic algorithm ; Function (biology) ; Twist ; Statistical physics ; Phase diagram ; Artificial intelligence ; Physics ; Phase (matter) ; Materials science ; Mathematics ; Machine learning ; Geometry ; Thermodynamics ; Microstructure Machine Learning in Materials Science ; Microstructure and mechanical properties ; Corrosion Behavior and Inhibition
Authors: Ye Yuan | Liping Wang | Lizeng Gao
Source: Frontiers in Chemistry (review, 2020-09-10)
Field: Materials Science — Materials Chemistry

Nano-Sized Iron Sulfide: Structure, Synthesis, Properties, and Biomedical Applications Nano-sized iron sulfides have attracted intense research interest due to the variety of their types, structures, and physicochemical properties. In particular, nano-sized iron sulfides exhibit enzyme-like activity by mimicking natural enzymes that depend on an iron-sulfur cluster as cofactor, extending their potential for applications in biomedicine. The present review principally summarizes the synthesis, properties and applications in biomedical fields, demonstrating that nano-sized iron sulfides have considerable potential for improving human health and quality of life. Nanotechnology ; Nano- ; Biomedicine ; Materials science ; Iron sulfide ; Human health ; Sulfur ; Chemistry ; Metallurgy ; Bioinformatics ; Biology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Vincenzo Palma | Concetta Ruocco | Marta Cortese | Simona Renda | Eugenio Meloni | Giovanni Festa | Marco Martino
Source: Metals (article, 2020-06-29)
Field: Materials Science — Materials Chemistry

Platinum Based Catalysts in the Water Gas Shift Reaction: Recent Advances The water gas shift (WGS) is an equilibrium exothermic reaction, whose corresponding industrial process is normally carried out in two adiabatic stages, to overcome the thermodynamic and kinetic limitations. The high temperature stage makes use of iron/chromium-based catalysts, while the low temperature stage employs copper/zinc-based catalysts. Nevertheless, both these systems have several problems, mainly dealing with safety issues and process efficiency. Accordingly, in the last decade abundant researches have been focused on the study of alternative catalytic systems. The best performances have been obtained with noble metal-based catalysts, among which, platinum-based formulations showed a good compromise between performance and ease of preparation. These catalytic systems are extremely attractive, as they have numerous advantages, including the feasibility of intermediate temperature (250–400 °C) applications, the absence of pyrophoricity, and the high activity even at low loadings. The particle size plays a crucial role in determining their catalytic activity, enhancing the performance of the nanometric catalytic systems: the best activity and stability was reported for particle sizes &lt; 1.7 nm. Moreover the optimal Pt loading seems to be located near 1 wt%, as well as the optimal Pt coverage was identified in 0.25 ML. Kinetics and mechanisms studies highlighted the low energy activation of Pt/Mo2C-based catalytic systems (Ea of 38 kJ·mol−1), the associative mechanism is the most encountered on the investigated studies. This review focuses on a selection of recent published articles, related to the preparation and use of unstructured platinum-based catalysts in water gas shift reaction, and is organized in five main sections: comparative studies, kinetics, reaction mechanisms, sour WGS and electrochemical promotion. Each section is divided in paragraphs, at the end of the section a summary and a summary table are provided. Catalysis ; Water-gas shift reaction ; Platinum ; Exothermic reaction ; Materials science ; Chemistry ; Chemical engineering ; Process engineering ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Jingyu Qu | David Zagaceta | Weiwei Zhang | Qiang Zhu
Source: Scientific Data (article, 2020-03-06)
Field: Materials Science — Materials Chemistry

High dielectric ternary oxides from crystal structure prediction and high-throughput screening The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both high dielectric constants and large band gaps. Most previous researches on high dielectrics were limited to already known materials. In this study, we conducted an extensive search for high dielectrics over a set of ternary oxides by combining crystal structure prediction and density functional perturbation theory calculations. From this search, we adopted multiple stage screening to identify 441 new low-energy high dielectric materials. Among these materials, 33 were identified as potential high dielectrics favorable for modern device applications. Our research has opened an avenue to explore novel high dielectric materials by combining crystal structure prediction and high throughput screening. Dielectric ; Ternary operation ; Materials science ; High-κ dielectric ; High-throughput screening ; Crystal (programming language) ; Throughput ; Optoelectronics ; Characterization (materials science) ; Electronics ; Engineering physics ; Nanotechnology ; Computer science ; Chemistry ; Physical chemistry ; Physics ; Telecommunications Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Inorganic Chemistry and Materials
Authors: Chao Ni | Zhenye Li | Xiong Zhang | Xinyan Sun | Yuping Huang | Ling Zhao | Tingting Zhu | Dongyi Wang
Source: IEEE Access (article, 2020-01-01)
Field: Chemistry — Analytical Chemistry

Online Sorting of the Film on Cotton Based on Deep Learning and Hyperspectral Imaging Mulch film is usually mixed in with cotton during machine-harvesting and processing, which reduces the cotton quality. This paper presents a novel sorting algorithm for the online detection of film on cotton using hyperspectral imaging with a spectral region of 1000 - 2500 nm. The sorting algorithm consists of a group of stacked autoencoders, two optimization modules and an extreme learning machine (ELM) classifier. The variable-weighted stacked autoencoders (VW-SAE) are constructed to extract the features from hyperspectral images, and an artificial neural network (ANN), which is one optimization module, is applied to optimize the parameters of the VW-SAE. Then, the extracted features are input in the ELM to classify four types of objects: background, film on background, cotton and film on cotton. The ELM is optimized by a new optimizer (grey wolf optimizer), which can adjust the hidden nodes and parameters of the ELM simultaneously. A group of experiments was carried out to evaluate the performance of the proposed sorting algorithm using cotton that was provided by a Xinjiang municipality cotton ginning company. The experimental results show that the VW-SAE can improve the classification accuracies by approximately 15%. The overall recognition rate of the proposed algorithm is over 95%, and its recognition time is comparable to some state-of-the-art methods. Hyperspectral imaging ; Computer science ; Sorting ; Artificial intelligence ; Computer vision ; Deep learning ; Remote sensing ; Pattern recognition (psychology) ; Geology ; Algorithm Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Industrial Vision Systems and Defect Detection
Authors: Arshad Mehmood | Muhammad Usman | Prasanna J. Patil | Lei Zhao | Chengtao Wang
Source: Food Science & Nutrition (review, 2020-08-13)
Field: Chemistry — Organic Chemistry

A review on management of cardiovascular diseases by olive polyphenols Noncommunicable diseases have increasingly grown the cause of morbidities and mortalities worldwide. Among them, cardiovascular diseases (CVDs) continue to be the major contributor to deaths. CVDs are common in the urban community population due to the substandard living conditions, which have a significant impact on the healthcare system, and over 23 million human beings are anticipated to suffer from the CVDs before 2030. At the moment, CVD physicians are immediately advancing both primary and secondary prevention modalities in high-risk populations. The cornerstone of CVD prevention is a healthy lifestyle that is more cost-effective than the treatments after disease onset. In fact, in the present scenario, comprehensive research conducted on food plant components is potentially efficacious in reducing some highly prevalent CVD risk factors, such as hypercholesterolemia, hypertension, and atherosclerosis. Polyphenols of olive oil (OO), virgin olive oil (VOO), and extra virgin olive oil contribute an essential role for the management of CVDs. Olive oil induces cardioprotective effects due to the presence of a plethora of polyphenolic compounds, for example, oleuropein (OL), tyrosol, and hydroxytyrosol. The present study examines the bioavailability and absorption of major olive bioactive compounds, for instance, oleacein, oleocanthal, OL, and tyrosol. This review also elucidates the snobbish connection of olive polyphenols (OP) and the potential mechanism involved in combating various CVD results taken up from the in vitro and in vivo studies, such as animal and human model studies. Hydroxytyrosol ; Tyrosol ; Medicine ; Oleuropein ; Olive oil ; Population ; Polyphenol ; Disease ; Bioavailability ; Traditional medicine ; Environmental health ; Pharmacology ; Food science ; Biology ; Antioxidant ; Internal medicine Edible Oils Quality and Analysis ; Cholesterol and Lipid Metabolism ; Phytochemicals and Antioxidant Activities
Authors: Lei Zhang | Jun Yang | Hongyu Yu | Wei Pan
Source: Journal of Advanced Ceramics (article, 2020-06-18)
Field: Materials Science — Ceramics and Composites

High performance of La-doped Y2O3 transparent ceramics Abstract As an optical material, Y 2 O 3 transparent ceramics are desirable for application as laser host materials. However, it is difficult to sinter and dense of Y 2 O 3 hinders the preparation of high-quality optical ceramics via traditional processes. In this work, we use La 2 O 3 as a sintering aid for fabricating high-transparency Y 2 O 3 ceramics using a vacuum sintering process. It is demonstrated that the in-line optical transmittance of 15.0 at% La-doped Y 2 O 3 at a wavelength of 1100 nm achieves a transmittance of 81.2%. A sintering kinetics analysis reveals that a grain-boundary-diffusion-controlled mechanism dominates the faster densification at high La 3+ concentrations. It is also shown that both the mechanical and thermal properties of Y 2 O 3 transparent ceramics are significantly improved upon the increase of La 2 O 3 sintering additives. The results indicate that a La-doped Y 2 O 3 transparent ceramic is a promising candidate for a laser host material. Transparent ceramics ; Materials science ; Ceramic ; Sintering ; Transmittance ; Doping ; Microstructure ; Laser ; Fabrication ; Composite material ; Optoelectronics ; Optics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Solid State Laser Technologies
Authors: I. Danaee | S. Rameshkumar | Mehdi Rashvand Avei | M. Vijayan
Source: Materials Research (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Electrochemical and Quantum Chemical Studies on Corrosion Inhibition Performance of 2,2'-(2-Hydroxyethylimino)bis[N-(alphaalpha-dimethylphenethyl)-N-methylacetamide] on Mild Steel Corrosion in 1M HCl Solution The inhibitory effect of Oxethazaine drug, 2,2'-(2-Hydroxyethylimino)bis[N-(alphaalpha-dimethylphenethyl)-N-methylacetamide] on corrosion of mild steel in 1M HCl solution was studied by weight loss measurements, electrochemical impedance spectroscopy and potentiodynamic polarization methods. The results of gravimetric and electrochemical methods demonstrated that the inhibition efficiency increased with an increase in inhibitor concentration in 1M HCl solution. The results from electrochemical impedance spectroscopy proved that the inhibition action of this drug was due to adsorption on the metal surface. Potentiodynamic polarization studies revealed that the molecule was a mixed type inhibitor. The adsorption of the molecule on the metal surface was found to obey Langmuir Adsorption isotherm. Potential of zero charge at the metal-solution interface was measured to provide the inhibition mechanism. The temperature dependence of the corrosion rate was also studied in the temperature range from 30 to 50 °C. Quantum chemical calculations were applied to correlate electronic structure parameters of the drug with its inhibition performance. The obtained theoretical results have been adapted with the experimental data. Dielectric spectroscopy ; Adsorption ; Corrosion ; Langmuir adsorption model ; Electrochemistry ; Gravimetric analysis ; Metal ; Polarization (electrochemistry) ; Inorganic chemistry ; Molecule ; Chemistry ; Materials science ; Analytical Chemistry (journal) ; Physical chemistry ; Nuclear chemistry ; Organic chemistry ; Electrode Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Electrodeposition and Electroless Coatings
Authors: Adrian Stecuła | Muhammad S. Hussain | Ronald E. Viola
Source: Journal of Medicinal Chemistry (article, 2020-07-30)
Field: Materials Science — Materials Chemistry

Discovery of Novel Inhibitors of a Critical Brain Enzyme Using a Homology Model and a Deep Convolutional Neural Network Rare neglected diseases may be neglected but are hardly rare, affecting hundreds of millions of people around the world. Here, we present a hit identification approach using AtomNet, the world's first deep convolutional neural network for structure-based drug discovery, to identify inhibitors targeting aspartate <i>N</i>-acetyltransferase (ANAT), a promising target for the treatment of patients suffering from Canavan disease. Despite the lack of a protein structure or high sequence identity homologous templates, the approach successfully identified five low-micromolar inhibitors with drug-like properties. Drug discovery ; Convolutional neural network ; Computational biology ; Homology modeling ; Chemistry ; Homology (biology) ; Deep learning ; Neuroscience ; Enzyme ; Artificial intelligence ; Biochemistry ; Computer science ; Biology ; Amino acid Enzyme Structure and Function ; Machine Learning in Bioinformatics ; Protein Structure and Dynamics
Authors: Ahmed A. H. Abdellatif | Zafar Rasheed | Ahmad Alhowail | Abdulmajeed Alqasoumi | Mansour Alsharidah | Riaz A. Khan | Abdullah S. M. Aljohani | Maha A. Aldubayan | Waleed Faisal
Source: International Journal of Nanomedicine (article, 2020-10-01)
Field: Materials Science — Materials Chemistry

&lt;p&gt;Silver Citrate Nanoparticles Inhibit PMA-Induced TNFα Expression via Deactivation of NF-κB Activity in Human Cancer Cell-Lines, MCF-7&lt;/p&gt; This is the first report that showed AgNPs-CIT inhibited TNFα expression via deactivation of the NF-κB signaling event in stimulated breast cancer cells. The results have important implications for the development of novel therapeutic strategies for the prevention/treatment of cancers and/or inflammatory disorders. MCF-7 ; Silver nanoparticle ; Chemistry ; Phorbol ; Tumor necrosis factor alpha ; Cell culture ; Molecular biology ; NF-κB ; Tetradecanoylphorbol Acetate ; Antioxidant ; Cytotoxicity ; Cancer cell ; Apoptosis ; Nuclear chemistry ; Biochemistry ; Nanoparticle ; Protein kinase C ; In vitro ; Signal transduction ; Materials science ; Biology ; Cancer ; Nanotechnology ; Human breast ; Medicine ; Endocrinology ; Internal medicine Nanoparticles: synthesis and applications ; Curcumin's Biomedical Applications ; Bioactive Compounds and Antitumor Agents
Authors: Yun Zhang | Xiaojie Xu
Source: Chemical Physics Letters (article, 2020-09-22)
Field: Materials Science — Materials Chemistry

Machine learning lattice constants for spinel compounds Lattice constant ; Ionic radius ; Spinel ; Lattice (music) ; Crystal structure ; Electronegativity ; Gaussian ; Ionic bonding ; Lattice energy ; Statistical physics ; Chemistry ; Materials science ; Ion ; Physics ; Computational chemistry ; Crystallography ; Diffraction ; Quantum mechanics ; Metallurgy ; Organic chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jasmine M. Gardner | Michal Biler | Valeria A. Risso | José M. Sánchez‐Ruiz | Shina Caroline Lynn Kamerlin
Source: ACS Catalysis (article, 2020-03-31)
Field: Chemistry — Organic Chemistry

Manipulating Conformational Dynamics To Repurpose Ancient Proteins for Modern Catalytic Functions Departamento de Quımíca Física, Facultad de Ciencias, Unidad de Excelencia de Quımíca Aplicada a Biomedicina y Medioambiente (UEQ), Universidad de Granada, 18071 Granada, Spain Chemistry Click Chemistry and Applications ; Enzyme Catalysis and Immobilization ; Biotin and Related Studies
Authors: Shihui Wen | Yongtao Liu | Fan Wang | Gungun Lin | Jiajia Zhou | Bingyang Shi | Yung Doug Suh | Dayong Jin
Source: Nature Communications (article, 2020-11-27)
Field: Materials Science — Materials Chemistry

Nanorods with multidimensional optical information beyond the diffraction limit Precise design and fabrication of heterogeneous nanostructures will enable nanoscale devices to integrate multiple desirable functionalities. But due to the diffraction limit (~200 nm), the optical uniformity and diversity within the heterogeneous functional nanostructures are hardly controlled and characterized. Here, we report a set of heterogeneous nanorods; each optically active section has its unique nonlinear response to donut-shaped illumination, so that one can discern each section with super-resolution. To achieve this, we first realize an approach of highly controlled epitaxial growth and produce a range of heterogeneous structures. Each section along the nanorod structure displays tunable upconversion emissions, in four optical dimensions, including color, lifetime, excitation wavelength, and power dependency. Moreover, we demonstrate a 210 nm single nanorod as an extremely small polychromatic light source for the on-demand generation of RGB photonic emissions. This work benchmarks our ability toward the full control of sub-diffraction-limit optical diversities of single heterogeneous nanoparticles. Nanorod ; Materials science ; Diffraction ; Optoelectronics ; Photonics ; Fabrication ; Nanotechnology ; Nanostructure ; Photon upconversion ; Optics ; Physics ; Luminescence Quantum Dots Synthesis And Properties ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications
Authors: Xiaoqing Liu | Xiaowen Feng | Katie R. Meihaus | Xixi Meng | Yuan Zhang | Liang Li | Jun‐Liang Liu | Kasper S. Pedersen | L. Keller | Wei Shi | Yi‐Quan Zhang | Peng Cheng | Jeffrey R. Long
Source: Angewandte Chemie International Edition (article, 2020-04-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Coercive Fields Above 6 T in Two Cobalt(II)–Radical Chain Compounds Lanthanide permanent magnets are widely used in applications ranging from nanotechnology to industrial engineering. However, limited access to the rare earths and rising costs associated with their extraction are spurring interest in the development of lanthanide-free hard magnets. Zero- and one-dimensional magnetic materials are intriguing alternatives due to their low densities, structural and chemical versatility, and the typically mild, bottom-up nature of their synthesis. Here, we present two one-dimensional cobalt(II) systems Co(hfac)<sub>2</sub> (R-NapNIT) (R-NapNIT=2-(2'-(R-)naphthyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide, R=MeO or EtO) supported by air-stable nitronyl nitroxide radicals. These compounds are single-chain magnets and exhibit wide, square magnetic hysteresis below 14 K, with giant coercive fields up to 65 or 102 kOe measured using static or pulsed high magnetic fields, respectively. Magnetic, spectroscopic, and computational studies suggest that the record coercivities derive not from three-dimensional ordering but from the interaction of adjacent chains that compose alternating magnetic sublattices generated by crystallographic symmetry. Magnet ; Lanthanide ; Coercivity ; Radical ; Hysteresis ; Materials science ; Cobalt ; Magnetization ; Chain (unit) ; Condensed matter physics ; Oxide ; Magnetic hysteresis ; Molecular magnets ; Crystallography ; Magnetic field ; Nanotechnology ; Chemistry ; Physics ; Metallurgy ; Ion ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies