jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Joseph S. T. Smalley | Xuexin Ren | Jeong Yub Lee | Woong Ko | Won‐Jae Joo | Hong‐Kyu Park | Sui Yang | Yuan Wang | Chang Seung Lee | Hyuck Choo | Sungwoo Hwang | Xiang Zhang
Source: Nature Communications (article, 2020-08-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Subwavelength pixelated CMOS color sensors based on anti-Hermitian metasurface The demand for essential pixel components with ever-decreasing size and enhanced performance is central to current optoelectronic applications, including imaging, sensing, photovoltaics and communications. The size of the pixels, however, are severely limited by the fundamental constraints of lightwave diffraction. Current development using transmissive filters and planar absorbing layers can shrink the pixel size, yet there are two major issues, optical and electrical crosstalk, that need to be addressed when the pixel dimension approaches wavelength scale. All these fundamental constraints preclude the continual reduction of pixel dimensions and enhanced performance. Here we demonstrate subwavelength scale color pixels in a CMOS compatible platform based on anti-Hermitian metasurfaces. In stark contrast to conventional pixels, spectral filtering is achieved through structural color rather than transmissive filters leading to simultaneously high color purity and quantum efficiency. As a result, this subwavelength anti-Hermitian metasurface sensor, over 28,000 pixels, is able to sort three colors over a 100 nm bandwidth in the visible regime, independently of the polarization of normally-incident light. Furthermore, the quantum yield approaches that of commercial silicon photodiodes, with a responsivity exceeding 0.25 A/W for each channel. Our demonstration opens a new door to sub-wavelength pixelated CMOS sensors and promises future high-performance optoelectronic systems. Pixel ; Optoelectronics ; Optics ; Responsivity ; CMOS ; Photodiode ; Photonics ; Wavelength ; Color filter array ; Image sensor ; Color gel ; Materials science ; Physics ; Photodetector ; Nanotechnology Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: K.S.N. Vikrant | Wolfgang Rheinheimer | R. Edwin Garcı́a
Source: npj Computational Materials (article, 2020-10-30)
Field: Materials Science — Materials Chemistry

Electrochemical drag effect on grain boundary motion in ionic ceramics Abstract The effects of drag imposed by extrinsic ionic species and point defects on the grain boundary motion of ionic polycrystalline ceramics were quantified for the generality of electrical, chemical, or structural driving forces. In the absence of, or for small driving forces, the extended electrochemical grain boundary remains pinned and symmetrically distributed about the structural interface. As the grain boundary begins to move, charged defects accumulate unsymmetrically about the structural grain boundary core. Above the critical driving force for motion, grain boundaries progressively shed individual ionic species, from heavier to lighter, until they display no interfacial electrostatic charge and zero Schottky potential. Ionic p–n junction moving grain boundaries that induce a finite electrostatic potential difference across entire grains are identified for high velocity grains. The developed theory is demonstrated for Fe-doped SrTiO 3 . The increase in average Fe concentration and grain boundary crystallographic misorientation enhances grain boundary core segregation and results in thick space charge layers, which leads to a stronger drag force that reduces the velocity of the interface. The developed theory sets the stage to assess the effects of externally applied fields such as temperature, electromagnetic fields, and chemical stimuli to control the grain growth for developing textured, oriented microstructures desirable for a wide range of applications. Grain boundary ; Materials science ; Ionic bonding ; Misorientation ; Drag ; Condensed matter physics ; Chemical physics ; Grain boundary strengthening ; Mechanics ; Composite material ; Microstructure ; Chemistry ; Ion ; Physics Microstructure and mechanical properties ; Theoretical and Computational Physics ; Electronic and Structural Properties of Oxides
Authors: Yusuke Noda | Masanari Otake | Masanobu Nakayama
Source: Science and Technology of Advanced Materials (article, 2020-01-31)
Field: Materials Science — Materials Chemistry

Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory Dielectric materials that can realize downsizing and higher performance in electric devices are in demand. Perovskite-type materials of the form ABO<sub>3</sub> are potential candidates. However, because of the numerous conceivable compositions of perovskite-type oxides, finding the best composition is technically difficult. To obtain a reasonable guideline for material design, we aim to clarify the relationship between the dielectric constants and other physical and chemical properties of perovskite-type oxides using first-principles density functional theory (DFT) and partial least-squares regression analysis. The more important factors affecting the dielectric constants are predicted based on variable importance in projection (VIP) scores. The dielectric constant strongly correlates with the ionicity of the B cations and the density of states of the conduction bands of the B cations. Dielectric ; Perovskite (structure) ; Density functional theory ; Materials science ; Permittivity ; Type (biology) ; Condensed matter physics ; Projection (relational algebra) ; Thermodynamics ; Chemical physics ; Computational chemistry ; Chemistry ; Computer science ; Optoelectronics ; Physics ; Crystallography ; Algorithm Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Ferroelectric and Piezoelectric Materials
Authors: Andrés F. Flor-López | Oscar Marino Mosquera Martínez | H. Hernández
Source: Journal of Molecular Structure (article, 2020-08-24)
Field: Chemistry — Organic Chemistry

Evaluation of Amaryllidaceae alkaloids as inhibitors of human acetylcholinesterase by QSAR analysis and molecular docking Chemistry ; Acetylcholinesterase ; Quantitative structure–activity relationship ; Stereochemistry ; Active site ; Docking (animal) ; Alkaloid ; Cinnoline ; Enzyme ; Biochemistry ; Organic chemistry Chemical synthesis and alkaloids ; Cholinesterase and Neurodegenerative Diseases ; Alkaloids: synthesis and pharmacology
Authors: Maryan Lelyukh | Martynets Marta | Kalytovska Myroslava | Drapak Iryna | Stefan Harkov | Taras Chaban | Ihor Chaban | V. S. Matiychuk
Source: Journal of Applied Pharmaceutical Science (review, 2020-10-04)
Field: Chemistry — Organic Chemistry

Approaches for synthesis and chemical modification of non-condensed heterocyclic systems based on 1,3,4-oxadiazole ring and their biological activity: A review Synthesis and Antimicrobial Activities of New Indolyl-Pyrimidine DerivativesM.S.Mohamed, S. M. Awad, N. M. Ahmed Oxadiazole ; Ring (chemistry) ; Combinatorial chemistry ; Chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: Marta Szczęch | Davide Orsi | Natalia Łopuszyńska | Luigi Cristofolini | K Jasiński | Władysław P. Węglarz | F. Albertini | Sami Kereı̈che | Krzysztof Szczepanowicz
Source: RSC Advances (article, 2020-01-01)
Field: Materials Science — Biomaterials

Magnetically responsive polycaprolactone nanocarriers for application in the biomedical field: magnetic hyperthermia, magnetic resonance imaging, and magnetic drug delivery There are huge demands on multifunctional nanocarriers to be used in nanomedicine. Herein, we present a simple and efficient method for the preparation of multifunctional magnetically responsive polymeric-based nanocarriers optimized for biomedical applications. The hybrid delivery system is composed of drug-loaded polymer nanoparticles (poly(caprolactone), PCL) coated with a multilayer shell of polyglutamic acid (PGA) and superparamagnetic iron oxide nanoparticles (SPIONs), which are known as bio-acceptable components. The PCL nanocarriers with a model anticancer drug (Paclitaxel, PTX) were formed by the spontaneous emulsification solvent evaporation (SESE) method, while the magnetically responsive multilayer shell was formed <i>via</i> the layer-by-layer (LbL) method. As a result, we obtained magnetically responsive polycaprolactone nanocarriers (MN-PCL NCs) with an average size of about 120 nm. Using the 9.4 T preclinical magnetic resonance imaging (MRI) scanner we confirmed, that obtained MN-PCL NCs can be successfully used as a MRI-detectable drug delivery system. The magnetic hyperthermia effect of the MN-PCL NCs was demonstrated by applying a 25 mT radio-frequency (<i>f</i> = 429 kHz) alternating magnetic field. We found a Specific Absorption Rate (SAR) of 55 W g<sup>-1</sup>. The conducted research fulfills the first step of investigation for biomedical application, which is mandatory for the planning of any <i>in vitro</i> and <i>in vivo</i> studies. Nanocarriers ; Polycaprolactone ; Materials science ; Drug delivery ; Nanomedicine ; Magnetic hyperthermia ; Superparamagnetism ; Nanotechnology ; Magnetic nanoparticles ; Nanoparticle ; Targeted drug delivery ; Magnetic resonance imaging ; Biomedical engineering ; Polymer ; Magnetic field ; Composite material ; Magnetization ; Medicine Nanoparticle-Based Drug Delivery ; Hydrogels: synthesis, properties, applications ; Characterization and Applications of Magnetic Nanoparticles
Authors: Guikun Chen | Xiangchen Zhang | Zebiao Wu | Jinhe Su | Guorong Cai
Source: Journal of Food Process Engineering (article, 2020-12-02)
Field: Chemistry — Analytical Chemistry

An efficient tea quality classification algorithm based on near infrared spectroscopy and random Forest Abstract Traditional tea quality evaluation methods are based on chemical testing, such as gas chromatography‐mass spectrometry (GCMS) and high‐performance liquid chromatography (HPLC). However, the process of extracting chemical components is generally time‐consuming and expensive, which makes it unsuitable for wide range of applications. Therefore, this paper presents a new approach to evaluate tea quality based on Near‐infrared Spectroscopy (NIRS) devices. In our method, factor analysis compression algorithm is first applied to initially compress the input NIRS vectors, which are acquired from tea samples with high dimensional data. Then, random forest algorithm is employed to construct a voting strategy. More precisely speaking, we proposed a low‐cost and convenient tea quality estimation scheme that can be widely used in tea industry. The proposed approach has been verified using tea NIRS datasets which were acquired from Fujian Province. Experiments show that the proposed NIRS‐based approach significantly outperforms the GCMS‐based and HPLC‐based methods. Specially, we achieved a highly competitive performance (AP = 0.989) on the comprehensive data set that contains 869 annotated Chinese tea samples, which means that tea quality can be estimated in a convenient and cheaper way. Practical Applications The proposed tea classification approach based on artificial intelligence which lend new perspectives to tea merchants and consumers insight and decision‐making. The approach can perform preference adjustments in various conditions such as regions, crowd habits, seasons, etc. Random forest ; Computer science ; Quality (philosophy) ; Set (abstract data type) ; Decision tree ; Process (computing) ; Algorithm ; Artificial intelligence ; Pattern recognition (psychology) ; Data mining Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: David P. Nusinow | Steven P. Gygi
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-02-03)
Field: Chemistry — Spectroscopy

A Guide to the Quantitative Proteomic Profiles of the Cancer Cell Line Encyclopedia Abstract We recently reported the quantitative proteomics of 375 samples as part of the Cancer Cell Line Encyclopedia (Nusinow et al., 2020). Mass spectrometry-based proteomics data is broadly unfamiliar to most biologists in our experience, resulting in questions from analysts about how to use the data. From the proteomics community there was interest about how we normalized the data, as the scope of this project was so much larger than what has been commonly available. This paper serves as a guide to the data set to answer these questions and acts as a supplement to the main manuscript. The first part addresses users of the data, describing the experimental design, interpretation of the values, and dealing with standard issues in proteomics like multiple protein isoforms per gene and missing values. The second part of the manuscript details how we arrived at the normalization procedure reported in the paper, including the diagnostics used to assess multiple normalization schemes. Normalization (sociology) ; Proteomics ; Encyclopedia ; Computer science ; Data science ; Scope (computer science) ; Quantitative proteomics ; Computational biology ; Biology ; Library science ; Sociology ; Genetics Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Bioinformatics and Genomic Networks
Authors: Vishwa Deepak Singh | Bhupendra Kumar Dwivedi | Yogesh Kumar | Daya Shankar Pandey
Source: Dyes and Pigments (article, 2020-09-01)
Field: Materials Science — Materials Chemistry

BODIHY based novel AIEgens and directive role of σ–spacers on their reversible mechanochromism Hypsochromic shift ; Aggregation-induced emission ; Intermolecular force ; Single crystal ; Chemistry ; Quenching (fluorescence) ; Crystallography ; Molecule ; Proton NMR ; Photochemistry ; Fluorescence ; Hydrazone ; Dichloromethane ; Carbon-13 NMR ; Crystal structure ; Powder diffraction ; Solvent ; Stereochemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Zahra Mahdieh | Somenath Mitra | Andrij Holian
Source: ACS Applied Polymer Materials (article, 2020-08-05)
Field: Materials Science — Biomaterials

Core–Shell Electrospun Fibers with an Improved Open Pore Structure for Size-Controlled Delivery of Nanoparticles Electrospun fiber meshes with controlled drug delivery properties have great potential for applications such as wound dressings, tissue engineering, and cancer treatment. However, controlling the drug release, especially from core–shell fibers, remains the main challenge. In this study, core–shell fibers were developed with silver nanoparticles (Ag NPs, as an antibacterial agent) loaded inside the core. The fiber shell was composed of polycaprolactone (PCL, shell matrix), polyethylene glycol (PEG, porogen), and zinc oxide nanoparticles (ZnO NPs). ZnO NPs were used in this study to improve the structure of pores in the shell (which serve as a diffusion pathway for Ag NPs) and thus to control the release rate. ZnO NPs associated with PCL, resulting in the formation of the PEG phase deeper in the fiber shell during the electrospinning process. Moreover, the diffusion/release rate of Ag NPs from electrospun fibers was fine-tuned with variation in particle size. Fibers were loaded with three size compositions of 20, 110 nm, or a mix of the two Ag NPs inside the fiber core. Release studies showed fast, slow, and intermediate delivery rates obtained with the defined Ag NPs. Fine-tuned release of Ag NPs confirmed the formation of open pores within a stable shell structure because controlling the release rate was only possible through this well-defined release pathway. Furthermore, tensile strength analysis revealed excellent mechanical stability of the fibers after pore formation. Electrospinning ; Materials science ; Nanoparticle ; Polycaprolactone ; Fiber ; Chemical engineering ; Ultimate tensile strength ; Polyethylene glycol ; Drug delivery ; Nanotechnology ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Silk-based biomaterials and applications
Authors: Tuğçe Semerci | Murilo Daniel de Mello Innocentini | Gabriel Antonio Marsola | Paulo Renato Orlandi Lasso | Gian Domenico Sorarù | Cekdar Vakifahmetoglu
Source: ACS Applied Polymer Materials (article, 2020-08-19)
Field: Materials Science — Ceramics and Composites

Hot Air Permeable Preceramic Polymer Derived Reticulated Ceramic Foams Open and partially closed cell polymer derived ceramic, specifically silicon oxycarbide, foams were produced from commercially available polyurethane (PU) foams through the replica technique combined with the preceramic polymer pyrolysis route. The focus was directed on the role of PU morphology (cell size and open/partially closed cells), synthesis parameters (cross-linking temperature and time), and type of the polysiloxane precursors for fine-tuning the microstructural features of the resulting ceramic foams and their eventual effect on the fluid dynamic/mechanical properties. Consequently, ceramic foams having dense/hollow struts with/without hierarchical porosity were able to be manufactured and characterized in detail. The average total porosity including all compositions was above 95%, the maximum surface area was found to be reaching 79 m2.g–1, and the room temperature permeability measurements indicated a wide range for k1 (0.28 × 10–9–11.48 × 10–9 m2) and k2 (0.34 × 10–5–54.17 × 10–5 m) according to the selected PU substrate. Hot air permeation tests showed that the foams were stable up to 700 °C without any loss of functionality. Accordingly, they are envisioned to be employed as reusable air filtration device parts for pollutants (viruses, bacteria, dust, etc.), catalytic supports, and filter components for reactions occurring in aggressive environments. Materials science ; Ceramic ; Porosity ; Ceramic foam ; Polymer ; Composite material ; Polyurethane ; Pyrolysis ; Filtration (mathematics) ; Chemical engineering Advanced ceramic materials synthesis ; Flame retardant materials and properties ; Polymer Foaming and Composites
Authors: Wan‐Ru Xian | Yonghe He | Yingxue Diao | Yan‐Lung Wong | Hua‐Qun Zhou | Sai-Li Zheng | Wei‐Ming Liao | Zhengtao Xu | Jun He
Source: Inorganic Chemistry (article, 2020-04-30)
Field: Chemistry — Inorganic Chemistry

A Bumper Crop of Boiling-Water-Stable Metal–Organic Frameworks from Controlled Linker Sulfuration The series of highly stable porous solids here feature systematic, regiospecific sulfur substitutions on the organic linkers for versatile functions. One major surprise lies in the controllable sequential reactions between sodium thiomethoxide (NaSMe) and octafluorobiphenyl-4,4'-dicarboxylic acid (H<sub>2</sub>bpdc-8F; this was readily made without precious metal catalysts). Namely, 3, 4, 6, and 8 methylthio-substitutions can be respectively achieved with regiospecificity (i.e., to produce the four molecules H<sub>2</sub>bpdc-3S5F, H<sub>2</sub>bpdc-4S4F, H<sub>2</sub>bpdc-6S2F, H<sub>2</sub>bpdc-8MS). A second surprise lies in their persistent formation of the UiO-67-type net with Zr(IV) ions, e.g., even in the case of the fully sulfurated H<sub>2</sub>bpdc-8MS. In addition to the remarkable breadth of functional control, all the Zr(IV)-based crystalline solids here are stable in boiling water (e.g., for 24 h) and in air as solventless, activated porous solids. Moreover, the thioether groups allow for convenient H<sub>2</sub>O<sub>2</sub> oxidation to fine-tune the hydrophilicity and luminescence properties and improve proton conductivity. Chemistry ; Linker ; Boiling ; Metal-organic framework ; Metal ; Crop ; Chemical engineering ; Organic chemistry ; Agronomy Metal-Organic Frameworks: Synthesis and Applications ; Arsenic contamination and mitigation ; Extraction and Separation Processes
Authors: Yinqiao Liu | Jiang Zhou | Xue Jiang | Jijun Zhao
Source: RSC Advances (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

New refractory MAB phases and their 2D derivatives: insight into the effects of valence electron concentration and chemical composition Since MAB (where M is a transition metal, A is an groups 13-16 element, and B is boron) phases possess good electrical conductivity, high-temperature oxidation and shock resistance, it is meaningful to develop a database to help us figure out optimal compositions and further promote their applications. In this paper, we screened and studied all the available MABs with the M-site being one of the 3d, 4d, or 5d transition metals by using an <i>ab initio</i> method. Among them, 23 MAB phases of M<sub>2</sub>Al<sub>2</sub>B<sub>2</sub> (222-MAB phases with M = Ti, V, Nb, Ta, Cr, Mo, W, Mn, and Tc) and M<sub>2</sub>AlB<sub>2</sub> (212-MAB phases with M = Sc, Ti, Zr, Hf, V, Nb, Cr, Mo, W, Mn, Tc, Fe, Co, and Ni) stand out in terms of structural stability and their electronic, mechanical, optical and thermodynamic properties have been investigated. For both types of MAB phases early transition elements are more feasible to synthesize than post transition elements, because of the lower number of valence electrons and lower formation energy. The effect of valence electron concentration and composition of MAB compounds could also enable fine tuning of their mechanical properties. The bulk modulus, shear modulus, and Young's modulus of the 222-MAB phases are in the range of 145-233 GPa, 101-145 GPa, and 252-361 GPa, respectively, while they are 152-262 GPa, 91-177 GPa, and 237-422 GPa for the 212-MAB phases, respectively. Their mechanical ductilities also show strong valence electron number dependency, with their maximum value occurring at Ni<sub>2</sub>AlB<sub>2</sub> and Co<sub>2</sub>AlB<sub>2</sub>, respectively. More interestingly, a low thermal expansion coefficient and good high temperature strength have also been found in those MAB phases, which are favorable for their potential applications as refractory materials. In addition, the possibility of forming new two-dimensional (2D) materials from layered MAB phases, termed MBenes, is predicted by investigating the interplay of the tensile strain, complex chemical bonding and exfoliation energy. Valence (chemistry) ; Boron ; Valence electron ; Main group element ; Chemistry ; Transition metal ; Electron ; Composition (language) ; Materials science ; Chemical physics ; Physics ; Organic chemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research