jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Keith Halcro | Kaitlin McNabb | Ashley Lockinger | Didier Socquet‐Juglard | Kirstin E. Bett | Scott D. Noble
Source: Plant Methods (article, 2020-04-10)
Field: Chemistry — Analytical Chemistry

The BELT and phenoSEED platforms: shape and colour phenotyping of seed samples Increased precision and higher rates of data acquisition compared to traditional techniques will help to extract larger datasets and explore more research questions. The system presented is available as an open-source project for academic and non-commercial use. Python (programming language) ; Workflow ; Software ; Computer science ; Data acquisition ; Artificial intelligence ; Computer vision ; Database Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Smart Agriculture and AI
Authors: K.A. Omoteso | T. O. Roy-Layinde | J. A. Laoye | U. E. Vincent | P. V. E. McClintock
Source: Ultrasonics Sonochemistry (article, 2020-09-23)
Field: Materials Science — Materials Chemistry

Acoustic vibrational resonance in a Rayleigh-Plesset bubble oscillator The phenomenon of vibrational resonance (VR) has been investigated in a Rayleigh-Plesset oscillator for a gas bubble oscillating in an incompressible liquid while driven by a dual-frequency force consisting of high-frequency, amplitude-modulated, weak, acoustic waves. The complex equation of the Rayleigh-Plesset bubble oscillator model was expressed as the dynamics of a classical particle in a potential well of the Liénard type, thus allowing us to use both numerical and analytic approaches to investigate the occurrence of VR. We provide clear evidence that an acoustically-driven bubble oscillates in a time-dependent single or double-well potential whose properties are determined by the density of the liquid and its surface tension. We show both theoretically and numerically that, besides the VR effect facilitated by the variation of the parameters on which the high-frequency depends, amplitude modulation, the properties of the liquid in which the gas bubble oscillates contribute significantly to the occurrence of VR. In addition, we discuss the observation of multiple resonances and their origin for the double-well case, as well as their connection to the low frequency, weak, acoustic force field. Bubble ; Amplitude ; Rayleigh scattering ; Resonance (particle physics) ; Physics ; Compressibility ; Low frequency ; Mechanics ; Vibration ; Chemistry ; Atomic physics ; Classical mechanics ; Acoustics ; Quantum mechanics Ultrasound and Cavitation Phenomena ; stochastic dynamics and bifurcation ; Microfluidic and Bio-sensing Technologies
Authors: Clément M. Potel | Nils Kurzawa | Isabelle Becher | Athanasios Typas | André Mateus | Mikhail M. Savitski
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-01-14)
Field: Chemistry — Spectroscopy

Impact of phosphorylation on thermal stability of proteins Summary Reversible protein phosphorylation regulates virtually every cellular process and is arguably the most well-studied post-translational modification. Still, less than 3% of the phosphorylation sites identified in humans have annotated functions. Functionally-relevant phosphorylation sites are known to trigger conformational changes to proteins and/or to regulate their interactions with other proteins, nucleic acids and small molecules - all of which can be reflected in the thermal stability of a protein. Thus, combining thermal proteome profiling (TPP) with phosphoproteomics (phospho-TPP) provides a way to assess the functional relevance of identified phosphorylation sites on a proteome-wide scale by comparing the melting behavior of a protein and its phosphorylated form(s). We performed phospho-TPP experiments in HeLa cells with an optimized protocol, and conclude that phosphorylation does affect protein thermal stability, but to a much lesser extent than previously reported. Phosphorylation ; Phosphoproteomics ; Proteome ; Protein phosphorylation ; Human proteome project ; Chemistry ; Biology ; Cell biology ; Computational biology ; Biochemistry ; Proteomics ; Protein kinase A Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics
Authors: Jing Zhang | Haiqing Tian | Di Wang | Haijun Li | Abdul Mounem Mouazen
Source: Remote Sensing (article, 2020-02-13)
Field: Chemistry — Analytical Chemistry

A Novel Approach for Estimation of Above-Ground Biomass of Sugar Beet Based on Wavelength Selection and Optimized Support Vector Machine Timely diagnosis of sugar beet above-ground biomass (AGB) is critical for the prediction of yield and optimal precision crop management. This study established an optimal quantitative prediction model of AGB of sugar beet by using hyperspectral data. Three experiment campaigns in 2014, 2015 and 2018 were conducted to collect ground-based hyperspectral data at three different growth stages, across different sites, for different cultivars and nitrogen (N) application rates. A competitive adaptive reweighted sampling (CARS) algorithm was applied to select the most sensitive wavelengths to AGB. This was followed by developing a novel modified differential evolution grey wolf optimization algorithm (MDE–GWO) by introducing differential evolution algorithm (DE) and dynamic non-linear convergence factor to grey wolf optimization algorithm (GWO) to optimize the parameters c and γ of a support vector machine (SVM) model for the prediction of AGB. The prediction performance of SVM models under the three GWO, DE–GWO and MDE–GWO optimization methods for CARS selected wavelengths and whole spectral data was examined. Results showed that CARS resulted in a huge wavelength reduction of 97.4% for the rapid growth stage of leaf cluster, 97.2% for the sugar growth stage and 97.4% for the sugar accumulation stage. Models resulted after CARS wavelength selection were found to be more accurate than models developed using the entire spectral data. The best prediction accuracy was achieved after the MDE–GWO optimization of SVM model parameters for the prediction of AGB in sugar beet, independent of growing stage, years, sites and cultivars. The best coefficient of determination (R2), root mean square error (RMSE) and residual prediction deviation (RPD) ranged, respectively, from 0.74 to 0.80, 46.17 to 65.68 g/m2 and 1.42 to 1.97 for the rapid growth stage of leaf cluster, 0.78 to 0.80, 30.16 to 37.03 g/m2 and 1.69 to 2.03 for the sugar growth stage, and 0.69 to 0.74, 40.17 to 104.08 g/m2 and 1.61 to 1.95 for the sugar accumulation stage. It can be concluded that the methodology proposed can be implemented for the prediction of AGB of sugar beet using proximal hyperspectral sensors under a wide range of environmental conditions. Hyperspectral imaging ; Support vector machine ; Computer science ; Differential evolution ; Selection (genetic algorithm) ; Biomass (ecology) ; Algorithm ; Artificial intelligence ; Agronomy ; Biology Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Leaf Properties and Growth Measurement
Authors: Amit K. Thakur | Santosh K. Gupta | Pranava Chaudhari
Source: Reviews in Chemical Engineering (review, 2020-12-24)
Field: Materials Science — Polymers and Plastics

Slurry-phase ethylene polymerization processes: a review on multiscale modeling and simulations Abstract Slurry polymerization processes using Zeigler–Natta catalysts, are most widely used for the production of polyethylene due to their several advantages over other processes. Significant advancements have been made in the modeling of these processes to obtain high-quality final products. The modeling work in this field has a very wide scope due to the great diversity of the catalyst types, polymerization processes, polymerization conditions, product qualities and microstructures that exist at the commercial scale. In this article, we have reviewed and discussed the slurry polymerization processes for the production of polyethylene and the multiscale modeling and simulation framework in slurry reactors. The multiscale modeling framework mainly comprises of the kinetic model, single-particle diffusion models, multiphase hydrodynamics, phase equilibria, reactor residence time distribution and the overall mass and heat balances. Guidelines to implement the multiscale mathematical modeling and simulation in slurry-phase olefin polymerization processes are proposed. Special focus is given on the need to reduce the computational effort for the simulation of industrial reactors so that the models can be used as an effective tool-kit for optimization studies using state-of-art algorithms. Slurry ; Olefin polymerization ; Polymerization ; Materials science ; Process engineering ; Polyethylene ; Modeling and simulation ; Work (physics) ; Residence time (fluid dynamics) ; Multiscale modeling ; Computer science ; Environmental science ; Polymer ; Mechanical engineering ; Chemistry ; Simulation ; Engineering ; Composite material Polymer Foaming and Composites ; Polymer crystallization and properties ; Heat and Mass Transfer in Porous Media
Authors: Nesrine Amiri | Mouhieddinne Guergueb | Maged S. Al‐Fakeh | Marwa Bourguiba | Habib Nasri
Source: RSC Advances (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

A new cobalt(<scp>ii</scp>)<i>meso</i>-porphyrin: synthesis, characterization, electric properties and application in the catalytic degradation of dyes In this work, a new porphyrin, 5,10,15,20-tetrakis{4-[((4-methoxyphenyl)acetyl)oxy]phenyl}porphyrin (H<sub>2</sub>TMAPP) (1), and its cobalt complex [Co<sup>II</sup>(TMAPP)] (2) were synthesized in good and quantitative yields, respectively. The chemical structures of these synthesized compounds were confirmed by FT-IR, <sup>1</sup>H NMR, MS, UV-visible, and fluorescence spectroscopy. Their photophysical properties, namely their molar extinction coefficients (<i>∑</i>), fluorescence quantum yields (<i>Φ</i> <sub>f</sub>) and lifetimes (<i>τ</i> <sub>f</sub>), were determined and compared with those of <i>meso</i>-tetraphenylporphyrin. Furthermore, their electrochemical behaviours were examined using cyclic voltammetry (CV). Dielectric properties such as the conductivity (<i>σ</i>) and the real (<i>M</i>') and imaginary (<i>M</i>'') parts of the dielectric modulus were investigated as a function of temperature and frequency. The impedance analysis was carried out using Cole-Cole plots to elucidate the electrical conduction mechanism. The catalytic power and the adsorption properties of the prepared compounds were studied for methylene blue (MB) and crystal violet (CV) degradation. The results reveal that the studied compound [Co<sup>II</sup>(TMAPP)] can be used as a catalyst for the decolourisation of dyes in the presence of H<sub>2</sub>O<sub>2</sub>. Porphyrin ; Cobalt ; Degradation (telecommunications) ; Catalysis ; Characterization (materials science) ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Photochemistry ; Materials science ; Organic chemistry ; Nanotechnology ; Computer science ; Telecommunications ; Engineering Porphyrin and Phthalocyanine Chemistry ; Electrochemical Analysis and Applications ; Photochemistry and Electron Transfer Studies
Authors: Lu Zhang | Rongxiu Zhu | Aili Feng | Changyin Zhao | Lei Chen | Guidong Feng | Lei Liu
Source: Chemical Science (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

Redox deracemization of β,γ-alkynyl α-amino esters The first non-enzymatic redox deracemization method using molecular oxygen as the terminal oxidant has been described. The one-pot deracemization of β,γ-alkynyl α-amino esters consisted of a copper-catalyzed aerobic oxidation and chiral phosphoric acid-catalyzed asymmetric transfer hydrogenation with excellent functional group compatibility. By using benzothiazoline as the reducing reagent, an exclusive chemoselectivity at the C[double bond, length as m-dash]N bond over the C[triple bond, length as m-dash]C bond was achieved, allowing for efficient deracemization of a series of α-amino esters bearing diverse α-alkynyl substituent patterns. The origins of chemo- and enantio-selectivities were elucidated by experimental and computational mechanistic investigation. The generality of the strategy is further demonstrated by efficient deracemization of β,γ-alkenyl α-amino esters. Redox ; Chemistry ; Transfer hydrogenation ; Phosphoric acid ; Combinatorial chemistry ; Amino acid ; Catalysis ; Organic chemistry ; Chirality (physics) ; Biochemistry ; Ruthenium ; Chiral symmetry Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis ; Chemical Synthesis and Analysis
Authors: Yiran Jiao | Ling Chen | Jie‐Xin Wang | Honeyfer Amanico | Joshua Saczek | Haoyu Wang | Sreepathy Sridhar | Ben Bin Xu | Steven Wang | Dan Wang
Source: Particle & Particle Systems Characterization (article, 2020-08-16)
Field: Materials Science — Materials Chemistry

Controllable Synthesis of Upconversion Nanophosphors toward Scale‐Up Productions Abstract Upconversion nanophosphors (UCNPs) are considered as an important synthesis arm within biomedical and energy sectors due to their unique optical characteristics, which can convert near‐infrared light into higher energy emissions. However, key challenges, cost, compatibility of the materials, etc. have to be taken into serious consideration to transform this in‐lab UCNPs technology into scale‐up production for wider commercial needs. This review highlights the fundamental concepts of synthetic approaches for UCNPs and recaps recent advances in terms of large‐scale production. A number of typical synthesis routes in both batch and continuous processes are reviewed, alongside their limitations and potential improvements when being considered for mass production. By discussing and exploiting the technical compacity for the potential synthetic trends, key challenges, and expectations of future synthesis methods for UCNPs are also outlined. Photon upconversion ; Computer science ; Process engineering ; Production (economics) ; Nanotechnology ; Biochemical engineering ; Scale (ratio) ; Low energy ; Environmental science ; Materials science ; Engineering ; Physics Luminescence Properties of Advanced Materials ; Quantum Dots Synthesis And Properties ; Advanced Photocatalysis Techniques
Authors: Yohanes Pramudya | Satyanarayana Bonakala | Dmytro Antypov | Prashant M. Bhatt | Aleksander Shkurenko | Mohamed Eddaoudi | Matthew J. Rosseinsky | Matthew S. Dyer
Source: Physical Chemistry Chemical Physics (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene We apply molecular simulations to screen a database of reported metal-organic framework structures from the computation-ready, experimental (CoRE) MOF database to identify materials potentially capable of separating propane and propene by diffusion. We report a screening workflow that uses descriptor analysis, conventional molecular dynamics (MD), and Nudged Elastic Band (NEB) energy barrier calculations at both classical force field and Density Functional Theory (DFT) levels. For the first time, the effects of framework flexibility on guest transport properties were fully considered in a screening process and led to the identification of candidate MOFs. The hits identified by this proof-of-concept workflow include ZIF-8 and ZIF-67 previously shown to have large differences in propane and propene diffusivities as well as two other materials that have not been tested experimentally yet. This work emphasises the importance of taking into account framework flexibility when studying guest transport in porous materials, demonstrates the potential of the data-driven identification of high-performance materials and highlights the ways of improving the predictive power of the screening workflow. Propene ; Propane ; Kinetic energy ; Throughput ; Separation (statistics) ; High-throughput screening ; Metal-organic framework ; Chemistry ; Organic chemistry ; Catalysis ; Computer science ; Physics ; Adsorption ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Varun G. Nair | R. Jayakrishnan | Jancy John | Jishad A. Salam | Akhil M. Anand | Aruna Raj
Source: Materials Chemistry and Physics (article, 2020-02-29)
Field: Materials Science — Materials Chemistry

Anomalous photoconductivity in chemical spray pyrolysis deposited nano-crystalline ZnO thin films Photoconductivity ; Materials science ; Thin film ; Photocurrent ; Photosensitivity ; Photoluminescence ; Substrate (aquarium) ; Halogen lamp ; Nano- ; Absorption (acoustics) ; Optoelectronics ; Desorption ; Analytical Chemistry (journal) ; Optics ; Nanotechnology ; Adsorption ; Composite material ; Chemistry ZnO doping and properties ; Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors
Authors: Robert Moučka | Michal Sedlačík | Hayk Kasparyan | Ján Prokeš | Miroslava Trchová | Fatima Hassouna | Dušan Kopecký
Source: International Journal of Molecular Sciences (article, 2020-11-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

One-Dimensional Nanostructures of Polypyrrole for Shielding of Electromagnetic Interference in the Microwave Region Polypyrrole one-dimensional nanostructures (nanotubes, nanobelts and nanofibers) were prepared using three various dyes (Methyl Orange, Methylene Blue and Eriochrome Black T). Their high electrical conductivity (from 17.1 to 60.9 S cm<sup>-1</sup>), good thermal stability (in the range from 25 to 150 °C) and resistivity against ageing (half-time of electrical conductivity around 80 days and better) were used in preparation of lightweight and flexible composites with silicone for electromagnetic interference shielding in the C-band region (5.85-8.2 GHz). The nanostructures' morphology and chemical structure were characterized by scanning electron microscopy, Brunauer-Emmett-Teller specific surface measurement and attenuated total reflection Fourier-transform infrared spectroscopy. DC electrical conductivity was measured using the Van der Pauw method. Complex permittivity and AC electrical conductivity of respective silicone composites were calculated from the measured scattering parameters. The relationships between structure, electrical properties and shielding efficiency were studied. It was found that 2 mm-thick silicone composites of polypyrrole nanotubes and nanobelts shield almost 80% of incident radiation in the C-band at very low loading of conductive filler in the silicone (5% <i>w/w</i>). Resulting lightweight and flexible polypyrrole composites exhibit promising properties for shielding of electromagnetic interference in sensitive biological and electronic systems. Polypyrrole ; Materials science ; Composite material ; Electromagnetic shielding ; Van der Pauw method ; Electrical resistivity and conductivity ; Scanning electron microscope ; Reflection loss ; Dodecylbenzene ; Composite number ; Hall effect ; Polymer ; Polymerization Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Conducting polymers and applications
Authors: Xiaojia Zhao | Wim J.C. Verhagen | Richard Curran
Source: Applied Sciences (article, 2020-01-10)
Field: Materials Science — Materials Chemistry

Disposal and Recycle Economic Assessment for Aircraft and Engine End of Life Solution Evaluation The present study proposes an economic indicator to support the evaluation of aircraft End of Life (EoL) strategies in view of the increasing demand with regards to aircraft decommissioning. This indicator can be used to evaluate an economic performance and to facilitate the trade-off studies among different strategies. First, Disposal and Recycle (D&amp;R) scenarios related to stakeholders are investigated to identify the core concepts for the economic evaluation. Next, we extracted the aircraft D&amp;R process from various real-life practices. In order to obtain the economic measure for the engineering process, a method of estimating the D&amp;R cost and values are developed by integrating product, process and cost properties. This analysis is demonstrated on an averaged data set and two EoL aircraft cases. In addition, sensitivity analysis is performed to evaluate the impact of the D&amp;R cost, residual value, and salvage value. Results show that the disassembly and dismantling of an aircraft engine possesses relatively more economic gains than that for the aircraft. The main factors influencing the proposed D&amp;R economic indicator are the salvage value and D&amp;R cost for economically efficient D&amp;R cases. In addition, delaying the disposal and recycle process for EoL aircraft can lead to economically unfavorable solutions. The economic indicator combined with the evaluation methods is widely applicable for evaluations of engineering products EoL solutions, and implies a significant contribution of this research to decision making for such complex systems in terms sustainable policy. Nuclear decommissioning ; Economic evaluation ; Economic feasibility ; Process (computing) ; Product (mathematics) ; Order (exchange) ; Engineering ; Environmental economics ; Waste management ; Computer science ; Business ; Economics ; Mathematics Graphite, nuclear technology, radiation studies ; Extraction and Separation Processes ; Recycling and Waste Management Techniques
Authors: Jay K. Bhattarai | Md Helal Uddin Maruf | Keith J. Stine
Source: Processes (article, 2020-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic-Active Nanostructured Thin Films Plasmonic-active nanomaterials are of high interest to scientists because of their expanding applications in the field for medicine and energy. Chemical and biological sensors based on plasmonic nanomaterials are well-established and commercially available, but the role of plasmonic nanomaterials on photothermal therapeutics, solar cells, super-resolution imaging, organic synthesis, etc. is still emerging. The effectiveness of the plasmonic materials on these technologies depends on their stability and sensitivity. Preparing plasmonics-active nanostructured thin films (PANTFs) on a solid substrate improves their physical stability. More importantly, the surface plasmons of thin film and that of nanostructures can couple in PANTFs enhancing the sensitivity. A PANTF can be used as a transducer for any of the three plasmonic-based sensing techniques, namely, the propagating surface plasmon, localized surface plasmon resonance, and surface-enhanced Raman spectroscopy-based sensing techniques. Additionally, continuous nanostructured metal films have an advantage for implementing electrical controls such as simultaneous sensing using both plasmonic and electrochemical techniques. Although research and development on PANTFs have been rapidly advancing, very few reviews on synthetic methods have been published. In this review, we provide some fundamental and practical aspects of plasmonics along with the recent advances in PANTFs synthesis, focusing on the advantages and shortcomings of the fabrication techniques. We also provide an overview of different types of PANTFs and their sensitivity for biosensing. Plasmon ; Nanotechnology ; Materials science ; Nanomaterials ; Surface plasmon resonance ; Photothermal therapy ; Biosensor ; Surface-enhanced Raman spectroscopy ; Surface plasmon ; Raman spectroscopy ; Optoelectronics ; Raman scattering ; Nanoparticle ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced biosensing and bioanalysis techniques