jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zongkui Kou | Wenjie Zang | Peikui Wang | Xin Li | John Wang
Source: Nanoscale Horizons (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Single atom catalysts: a surface heterocompound perspective The concept of single atom catalysts (SACs) originated from reducing the amount of noble metals used, by steadily refining the particle size loaded on a substrate surface. It has been rapidly moving to non-noble elements and their compounds in recent years, notably transition metals and even non-metals. They are of heterogeneous types, where the active species are refined to atomic dispersion scales on the surfaces/sub-surfaces of the solid support. The catalytic performance is governed by both the type and population of accessible active sites, and their bond and coordination environment, largely as a result of the interactions with the substrate surface. Unlike the internal structure within a crystalline solid, there is a large spatial variation in the bond and coordination environment of different atoms on the solid surface across different length scales, and in particular with the unsaturated surface, where there are various defects. They can also be dramatically altered during both the catalyst synthesis and actual catalysis process. In a way, they form a "surface heterocompound", where the local bonds for each metal atom are of a compound type, while there can be a large variation from one to another. Herein, we will look into the evolution from traditional heterogeneous catalysts to SACs, from the surface heterocompound perspective. Discussion will then be made on the on-going strategies and challenges in manipulating and identifying the local bond and coordination environment on the hetero-surfaces, in an attempt to develop efficient catalysts for the targeted applications, where both synthesis techniques and analytical tools are critically important, and computational studies can provide the key guiding principles. With selected paradigm studies, we will briefly examine the future perspectives for this newly emerging catalysis frontier. Perspective (graphical) ; Catalysis ; Atom (system on chip) ; Surface (topology) ; Materials science ; Chemistry ; Computer science ; Mathematics ; Geometry ; Artificial intelligence ; Organic chemistry ; Parallel computing Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Yang Liu | Xiuting Li | Jie Chen | Chonglin Yuan
Source: Frontiers in Chemistry (review, 2020-11-13)
Field: Chemistry — Electrochemistry

Micro/Nano Electrode Array Sensors: Advances in Fabrication and Emerging Applications in Bioanalysis Due to the rapid development of micro/nano manufacturing techniques and the greater understanding in electrochemical principles and methods, micro/nano electrode array sensing has received much attention in recent years, especially in bioanalysis. This review aims to explore recent progress in innovative techniques for the construction of micro/nano electrode array sensor and the unique applications of various types of micro/nano electrode array sensors in biochemical analysis. Moreover, the new area of smart sensing benefited from miniaturization of portable micro/nano electrode array sensors as well as wearable intelligent devices are further discussed. Nanotechnology ; Miniaturization ; Bioanalysis ; Nano- ; Electrode ; Electrode array ; Materials science ; Fabrication ; Wearable computer ; Microtechnology ; Computer science ; Embedded system ; Chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: Ghita El Mouhri | Mohammed Merzouki | Hajar Belhassan | Youssef Miyah | Halima Amakdouf | Rabea Elmountassir | Anissa Lahrichi
Source: Journal of Chemistry (article, 2020-01-24)
Field: Materials Science — Biomaterials

Continuous Adsorption Modeling and Fixed Bed Column Studies: Adsorption of Tannery Wastewater Pollutants Using Beach Sand This study deals with the removal of residual pollutants from tanning wastewater by continuous adsorption mechanism, using local sand as a low-cost adsorbent. The possibility of pretreating a complex tannery effluent heavily loaded with a natural material such as sand is significant. The characterization of the adsorbent before and after continuous adsorption was performed by X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy. Column studies were also carried out to evaluate the performance of the adsorbent and the efficiency of column adsorption. The adsorption kinetic rate seems to be strongly influenced by certain parameters such as the particle size of the material used, the withdrawal rate of the influent and the height of the adsorbent bed, and optimized parameters were found to be 63 μ m, 15 ml·min −1 , and 7 cm, respectively, and the color removal has achieved maximum values which vary between 95 and 100%. The results suggest that sand can be used as an economical adsorbent for the removal of color from the wastewater of the tanning industries. Adsorption ; Chemistry ; Effluent ; Wastewater ; Fourier transform infrared spectroscopy ; Particle size ; Pollutant ; Scanning electron microscope ; Pulp and paper industry ; Chromatography ; Chemical engineering ; Environmental engineering ; Composite material ; Environmental science ; Materials science ; Organic chemistry Collagen: Extraction and Characterization ; Adsorption and biosorption for pollutant removal ; Chromium effects and bioremediation
Authors: Suresh Bishnoi | Ravinder Bhattoo | Hargun Singh Grover | Hariprasad Kodamana | N. M. Anoop Krishnan
Source: Materials Advances (article, 2020-12-15)
Field: Materials Science — Ceramics and Composites

Scalable Gaussian processes for predicting the optical, physical, thermal, and mechanical properties of inorganic glasses with large datasets Scalable Gaussian process for predicting composition–property of glasses with large datasets. Scalability ; Gaussian ; Thermal ; Computer science ; Materials science ; Statistical physics ; Physics ; Chemistry ; Thermodynamics ; Computational chemistry ; Database Glass properties and applications ; Material Dynamics and Properties ; Phase-change materials and chalcogenides
Authors: Yangyu Guo | Marc Bescond | Zhongwei Zhang | Mathieu Luisier | Masahiro Nomura | Sébastian Volz
Source: Physical review. B./Physical review. B (article, 2020-11-09)
Field: Materials Science — Materials Chemistry

Quantum mechanical modeling of anharmonic phonon-phonon scattering in nanostructures The coherent quantum effect has become increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size recently shrinking down to a few nanometers scale. However, the quantum mechanical model remains elusive for anharmonic phonon-phonon scattering in extremely small nanostructures with broken translational symmetry. It is a long-term challenging task to correctly simulate quantum heat transport including anharmonic scattering at a scale relevant to practical applications. In this article, we present a clarified theoretical formulation of anharmonic phonon nonequilibrium Green's function (NEGF) formalism for both one- and three-dimensional nanostructures, through a diagrammatic perturbation expansion and an introduction of Fourier's representation to both harmonic and anharmonic terms. A parallelized computational framework with first-principle force constants input is developed for large-scale quantum heat transport simulation. Some crucial approximations in numerical implementation are investigated to ensure the balance between numerical accuracy and efficiency. A quantitative validation is demonstrated for the anharmonic phonon NEGF formalism and computational framework by modeling cross-plane heat transport through a silicon thin film. The phonon-phonon scattering is shown to appreciably enhance the thermal resistance or conductance in extremely small homogeneous or heterogeneous thin films. The present methodology provides a robust platform for the device quantum thermal modeling, as well as a study on the transition from coherent to incoherent heat transport in nanophononic crystals. This work thus paves the way to understand and to manipulate heat conduction via the wave nature of phonons. Phonon ; Anharmonicity ; Thermal conductivity ; Phonon scattering ; Condensed matter physics ; Scattering ; Physics ; Quantum ; Thermal conduction ; Quantum simulator ; Quantum mechanics ; Quantum computer Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Heat Transfer and Optimization
Authors: Veronika Šmídová | Petr Michálek | Zita Goliášová | Tomáš Eckschlager | Petr Hodek | Vojtěch Adam | Zbyněk Heger
Source: Theranostics (review, 2020-12-16)
Field: Materials Science — Biomaterials

Nanomedicine of tyrosine kinase inhibitors Recent progress in nanomedicine and targeted therapy brings new breeze into the field of therapeutic applications of tyrosine kinase inhibitors (TKIs). These drugs are known for many side effects due to non-targeted mechanism of action that negatively impact quality of patients' lives or that are responsible for failure of the drugs in clinical trials. Some nanocarrier properties provide improvement of drug efficacy, reduce the incidence of adverse events, enhance drug bioavailability, helps to overcome the blood-brain barrier, increase drug stability or allow for specific delivery of TKIs to the diseased cells. Moreover, nanotechnology can bring new perspectives into combination therapy, which can be highly efficient in connection with TKIs. Lastly, nanotechnology in combination with TKIs can be utilized in the field of theranostics, i.e<i>.</i> for simultaneous therapeutic and diagnostic purposes. The review provides a comprehensive overview of advantages and future prospects of conjunction of nanotransporters with TKIs as a highly promising approach to anticancer therapy. Nanomedicine ; Nanocarriers ; Medicine ; Drug ; Drug delivery ; Pharmacology ; Tyrosine kinase ; Adverse effect ; Clinical trial ; Nanotechnology ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Synthesis of Tetrazole Derivatives ; Monoclonal and Polyclonal Antibodies Research
Authors: Han Wei Tian | Hai Yang Shen | Xin Ge Zhang | Xin Li | Wei Jiang | Tie Jun Cui
Source: Frontiers in Physics (article, 2020-10-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Terahertz Metasurfaces: Toward Multifunctional and Programmable Wave Manipulation Metasurface, composed of prearranged artificial unit cells possessing different electromagnetic (EM) responses, provides unprecedented abilities to realize versatile wave manipulations. Especially in the terahertz spectrum, metasurface attracts broad attention by opening up further possibilities for wave regulating. Terahertz applications in various fields, for instance, spatial light modulation (SLM), radar, imaging, time-domain spectroscopy (TDS) and high-speed communication, have got facilitated and improved. In this article, we first give a simply review on recent advances of terahertz metasurfaces, including discussion of passive metasurfaces with fixed structures and active metasurfaces integrated with tunable components. Then, we briefly retrospect the development of coding metasurfaces and programmable metasurfaces represented by digitized bits. We mainly focus on some powerful functions, functional multiplexing, and real-time controlled applications in terahertz frequencies. Finally, we give an abbreviated prospection of developing terahertz multifunctional metasurfaces and programmable metasurfaces. Terahertz radiation ; Electromagnetic spectrum ; Multiplexing ; Computer science ; Modulation (music) ; Radar ; Optics ; Optoelectronics ; Electronic engineering ; Physics ; Telecommunications ; Engineering ; Acoustics Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: David Waroquiers | Janine George | Matthew K. Horton | Stephan Schenk | Kristin A. Persson | Gian‐Marco Rignanese | Xavier Gonze | Geoffroy Hautier
Source: Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (article, 2020-07-21)
Field: Materials Science — Materials Chemistry

<i>ChemEnv</i> : a fast and robust coordination environment identification tool Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. In contrast to previous tools, the assessment of the coordination environments is not biased by small distortions of the crystal structure. Its robust and fast implementation enables the analysis of large databases of structures. The code is available open source within the pymatgen package and the software can also be used through a web app available on http://crystaltoolkit.org through the Materials Project. Computer science ; Identification (biology) ; Contrast (vision) ; Software ; Source code ; Software tool ; Distributed computing ; Artificial intelligence ; Operating system Machine Learning in Materials Science ; Crystallography and molecular interactions ; X-ray Diffraction in Crystallography
Authors: Hacer Akpolat | Mark Barineau | Keith A. Jackson | Mehmet Z. Akpolat | David M. Francis | Yu‐Ju Chen | Luis Rodriguez‐Saona
Source: Sensors (article, 2020-07-03)
Field: Chemistry — Analytical Chemistry

High-Throughput Phenotyping Approach for Screening Major Carotenoids of Tomato by Handheld Raman Spectroscopy Using Chemometric Methods Our objective was to develop a rapid technique for the non-invasive profiling and quantification of major tomato carotenoids using handheld Raman spectroscopy combined with pattern recognition techniques. A total of 106 samples with varying carotenoid profiles were provided by the Ohio State University Tomato Breeding and Genetics program and Lipman Family Farms (Naples, FL, USA). Non-destructive measurement from the surface of tomatoes was performed by a handheld Raman spectrometer equipped with a 1064 nm excitation laser, and data analysis was performed using soft independent modelling of class analogy (SIMCA)), artificial neural network (ANN), and partial least squares regression (PLSR) for classification and quantification purposes. High-performance liquid chromatography (HPLC) and UV/visible spectrophotometry were used for profiling and quantification of major carotenoids. Seven groups were identified based on their carotenoid profile, and supervised classification by SIMCA and ANN clustered samples with 93% and 100% accuracy based on a validation test data, respectively. All-<i>trans</i>-lycopene and β-carotene levels were measured with a UV-visible spectrophotometer, and prediction models were developed using PLSR and ANN. Regression models developed with Raman spectra provided excellent prediction performance by ANN (r<sub>pre</sub> = 0.9, SEP = 1.1 mg/100 g) and PLSR (r<sub>pre</sub> = 0.87, SEP = 2.4 mg/100 g) for non-invasive determination of all-<i>trans</i>-lycopene in fruits. Although the number of samples were limited for β-carotene quantification, PLSR modeling showed promising results (r<sub>cv</sub> = 0.99, SECV = 0.28 mg/100 g). Non-destructive evaluation of tomato carotenoids can be useful for tomato breeders as a simple and rapid tool for developing new varieties with novel profiles and for separating orange varieties with distinct carotenoids (high in β-carotene and high in <i>cis</i>-lycopene). Partial least squares regression ; Lycopene ; Carotenoid ; Chemometrics ; Raman spectroscopy ; Chromatography ; Chemistry ; Analytical Chemistry (journal) ; Food science ; Machine learning ; Computer science Spectroscopy and Chemometric Analyses ; Antioxidant Activity and Oxidative Stress ; Water Quality Monitoring and Analysis
Authors: Elżbieta Haustein | Aleksandra Kuryłowicz-Cudowska
Source: Minerals (article, 2020-01-09)
Field: Materials Science — Ceramics and Composites

The Effect of Fly Ash Microspheres on the Pore Structure of Concrete The fly ash microspheres (FAMs) formed during the mineral transformation stage in coal combustion are hollow spherical particles with a density less than water. This paper presents the results of X-ray micro-computed tomography and an automatic image analysis system of the porosity in the structure of hardened concrete with microspheres. Concrete mixtures with ordinary Portland cement and two substitution rates of cement by microspheres—5% and 10%—are investigated. For all considered mixes, a constant water/binder ratio (w/b) equal to 0.50 was used. The distribution of the air voids and the compressive strength of the concrete were tested after 28 days. With the increasing mass of cement replacement by FAMs, the compressive strength decreases after 28 days. The total volume of the air voids in hardened concrete with fly ash microspheres tested by X-ray varies from 5.1% to 7.4%. The closed pores constitute more than 80% of the total content of air pores. The study proves that the use of microspheres grains with specific dimensions has a significant impact on concrete porosity. Their application in concrete technology can be an alternative aeration solution for fresh concrete mixes and an effective method for utilization. Fly ash ; Materials science ; Compressive strength ; Portland cement ; Cement ; Porosity ; Volume (thermodynamics) ; Composite material ; Microsphere ; Combustion ; Coal ; Waste management ; Chemical engineering Advanced ceramic materials synthesis ; Coal and Its By-products ; Concrete and Cement Materials Research
Authors: Nicolás Arancibia‐Miranda | Karen Manquián-Cerda | Carmen Pizarro | Tamara Maldonado | Jonathan Suazo-Hernández | Mauricio Escudey | Nanthi Bolan | Binoy Sarkar
Source: Journal of Hazardous Materials (article, 2020-05-31)
Field: Materials Science — Biomaterials

Mechanistic insights into simultaneous removal of copper, cadmium and arsenic from water by iron oxide-functionalized magnetic imogolite nanocomposites Adsorption ; Imogolite ; Chemistry ; Arsenate ; Inorganic chemistry ; Iron oxide ; Arsenic ; Nanocomposite ; Ferrihydrite ; Freundlich equation ; Magnetite ; Chemical engineering ; Materials science ; Metallurgy ; Organic chemistry Clay minerals and soil interactions ; Soil and Unsaturated Flow ; Arsenic contamination and mitigation
Authors: Nieves Martínez-Peinado | Núria Cortes-Serra | Laura Torras‐Claveria | María‐Jesús Pinazo | Joaquím Gascón | Jaume Bastida | Julio Alonso-Padilla
Source: Parasites & Vectors (article, 2020-06-10)
Field: Chemistry — Organic Chemistry

Amaryllidaceae alkaloids with anti-Trypanosoma cruzi activity Results reported here suggest that natural products are an interesting source of new compounds for the development of drugs against Chagas disease. Trypanosoma cruzi ; Chagas disease ; Biology ; Amastigote ; Alkaloid ; Benznidazole ; Triatominae ; Vero cell ; Cytotoxicity ; Phenotypic screening ; Parasite hosting ; Pharmacology ; Leishmania ; Virology ; In vitro ; Biochemistry ; Phenotype ; Gene ; Botany Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Traditional and Medicinal Uses of Annonaceae
Authors: Vinay I. Hegde | Muratahan Aykol | Scott Kirklin | Chris Wolverton
Source: Science Advances (article, 2020-02-28)
Field: Materials Science — Materials Chemistry

The phase stability network of all inorganic materials One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. Here, we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. We unravel the complete "phase stability network of all inorganic materials" as a densely connected complex network of 21,000 thermodynamically stable compounds (nodes) interlinked by 41 million tie line (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. Analyzing the topology of this network of materials has the potential to uncover previously unidentified characteristics inaccessible from traditional atoms-to-materials paradigms. Using the connectivity of nodes in the phase stability network, we derive a rational, data-driven metric for material reactivity, the "nobility index," and quantitatively identify the noblest materials in nature. Phase (matter) ; Stability (learning theory) ; Computer science ; Materials science ; Chemistry ; Machine learning Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Chemical Thermodynamics and Molecular Structure
Authors: Vahid Jalili | Abdullah Barkhordari | Alireza Ghiasvand
Source: Reviews in Analytical Chemistry (review, 2020-01-01)
Field: Chemistry — Analytical Chemistry

Liquid-phase microextraction of polycyclic aromatic hydrocarbons: A review Abstract Polycyclic aromatic hydrocarbons (PAHs) are a large group of organic compounds comprised of two or more fused benzene rings, which arise from the incomplete combustion of organic materials. These compounds have been of concern as carcinogens and mutagens for the past 50-60 years. Lately, they are also receiving attention as endocrine-disrupting chemicals. Therefore, proper analytical methods are required for sampling and analyzing these compounds. In response to problems associated with the conventional methods like solid-phase extraction (SPE) and liquid-liquid extraction (LLE), many studies have focused on the miniaturization of different sample preparation techniques. In this regard, the use of different types of liquid phase microextraction (LPME) techniques has increased significantly during the recent few decades. LPME techniques are advantageous because they use single-step sample preparation and have shown a greater sensitivity, selectivity, and efficiency than the conventional methods. In addition, these techniques have good potential for automation, to reduce the time and cost of analysis. This review focuses on the most important configurations of LPME including single‐drop microextraction (SDME), hollow-fiber liquid-phase microextraction (HF-LPME), and dispersive liquid-liquid microextraction (DLLME) techniques used for the sampling and determination of PAHs in different samples, along with their cons and pros, as well as their prospects. Sample preparation ; Liquid phase ; Solid-phase microextraction ; Chromatography ; Liquid liquid ; Extraction (chemistry) ; Process engineering ; Chemistry ; Materials science ; Gas chromatography–mass spectrometry ; Mass spectrometry Analytical chemistry methods development ; Toxic Organic Pollutants Impact ; Mass Spectrometry Techniques and Applications
Authors: Barnabas Wilson | Geetha KM
Source: Nanomedicine (article, 2020-01-30)
Field: Materials Science — Biomaterials

Artificial Intelligence and Related Technologies Enabled Nanomedicine for Advanced Cancer Treatment AI and related technologies may be used to select the right nanomedicine combinations as well as to maintain optimum drug level in the blood or target site to improve treatment output. It is further believed Nanomedicine ; Cancer ; Nanotechnology ; Engineering ; Medicine ; Materials science ; Nanoparticle ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; 3D Printing in Biomedical Research