jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cassandra K. Walker | Sahand Assadzadeh | Ashley J. Wallace | Audrey J Delahunty | Alexander Clancy | Linda McDonald | Glenn J. Fitzgerald | James G Nuttall | Joe Panozzo
Source: Preprints.org (review, 2023-03-28)
Field: Chemistry — Analytical Chemistry

Technologies and Data Analytics to Manage Grain Quality On-Farm: A Review This review focuses on developments that quantify grain quality with a range of spectral sensors in an on-farm setting. If the application of sensor technologies were expanded and adopted on-farm, growers could identify the impact and manage the harvesting operation to meet a range of quality targets and provide an economic advantage to the farming enterprise. Analytics ; Quality (philosophy) ; Agriculture ; Business ; Range (aeronautics) ; Agricultural engineering ; Environmental economics ; Agricultural economics ; Agricultural science ; Computer science ; Data science ; Environmental science ; Engineering ; Geography ; Economics Spectroscopy and Chemometric Analyses ; Food Supply Chain Traceability ; Smart Agriculture and AI
Authors: Dalibor Novák | Lenka Řeháčková | Vlastimil Novák | Dalibor Matýsek | Pavlína Peikertová
Source: Crystals (article, 2023-11-22)
Field: Materials Science — Surfaces, Coatings and Films

Wetting of Graphite and Platinum Substrate by Oxide System with Graded B2O3 Content This work focuses on wetting two types of substrates (a platinum substrate and a polished graphite substrate) by molten polycomponent oxide system CaO–MgO–SiO2–Al2O3–B2O3 to test the level of interaction at high temperatures. The tested systems were subjected to high-temperature wetting tests in the temperature range from liquidus temperature to 1550 °C using the sessile drop method. A total of four oxide systems were tested with graded boron oxide contents ranging from 0 to 30 wt%. The experiments were conducted in a CLASIC high-temperature resistance observation furnace and an inert atmosphere of high-purity argon. Droplet silhouettes were obtained with a CANON EOS 550D high-resolution camera during heat treatment, with reactive and non-reactive wetting occurring depending on the substrate type. The dependence of the average wetting angles on temperature and time was evaluated, and it was found that boron oxide decreased the average wetting angles of molten oxide droplets. The analyses were accompanied by the SEM/EDX analysis of the substrate and FTIR analysis of the droplets after high-temperature experiments. The phase composition of the oxide systems was evaluated by XRD analysis. Wetting ; Sessile drop technique ; Liquidus ; Materials science ; Oxide ; Substrate (aquarium) ; Platinum ; Graphite ; Atmospheric temperature range ; Inert gas ; Contact angle ; Analytical Chemistry (journal) ; Chemical engineering ; Composite material ; Metallurgy ; Chemistry ; Chromatography ; Thermodynamics ; Alloy Surface Modification and Superhydrophobicity ; Advanced ceramic materials synthesis ; High-Temperature Coating Behaviors
Authors: Yubing Xing | Kechen Tang | Jiang Wang | Kai Hu | Yani Xiao | Jianan Lyv | Junhao Li | Yutian Liu | Peng Zhou | Yonggao Yan | Dongwang Yang
Source: Preprints.org (preprint, 2023-04-26)
Field: Materials Science — Materials Chemistry

High-Performance Wearable Bi2Te3-Based Thermoelectric Generator Wearable thermoelectric generators (w-TEGs) convert thermal energy into electrical energy to realize self-powering of intelligent electronic devices, thus reducing the burden of battery replacement and charging, and improving the usage time and efficiency of electronic devices. Through finite element simulation, this study successfully designed high-performance thermoelectric generator and made it into wearable thermoelectric module by adopting “rigid device - flexible connection” method. It was found that higher convective heat transfer coefficient on cold-end leads to larger effective temperature difference and better power generation performance of device in typical wearable scenario. Meanwhile, at same convective heat transfer coefficient on the cold-end, longer TE leg length leads to larger temperature difference established at both ends of device, larger device output power and open-circuit voltage. However, when the convective heat transfer coefficient increases to a certain level, optimization effect of increasing TE leg length on device power generation performance will gradually diminish. For devices with fixed temperature difference between two ends, longer TE leg length leads to higher resistance of TEG, resulting in lower device output power but slight increase in open-circuit voltage. Finally, sixteen 16×4×2 mm2 TEGs (L=1.38 mm, W=0.6 mm) and two modules were fabricated and tested. At hot end temperature Th=33 ℃ and cold end temperature Tc=30 ℃, the actual maximum output power Pout of TEG is about 0.2 mW, and the actual maximum output power Pout of TEG module is about 1.602 mW, which is highly consistent with the simulated value. This work brings great convenience to research and development of wearable thermoelectric modules and provides new, environmentally friendly and efficient power solution for wearable devices. Thermoelectric generator ; Materials science ; Thermoelectric effect ; Voltage ; Internal resistance ; Power (physics) ; Generator (circuit theory) ; Electrical engineering ; Maximum power principle ; Battery (electricity) ; Open-circuit voltage ; Heat transfer coefficient ; Thermal resistance ; Mechanical engineering ; Heat transfer ; Automotive engineering ; Mechanics ; Thermodynamics ; Engineering ; Physics Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Shen Yin | Guanglin Li | Zeju Li | Ming Ai | Liang Wang | xingling xiong | dan tao
Source: Research Square (preprint, 2023-06-29)
Field: Chemistry — Analytical Chemistry

Discrimination of Wheat Varieties by Terahertz Time-domain Spectroscopy and Convolutional Neural Network Abstract A feasibility study on variety discrimination was organized for 12 wheat varieties before warehousing by applying the Terahertz time-domain spectroscopy (THz-TDS) technology in combination with convolutional neural network (CNN) considering the time-consuming and complex traditional methods for discrimination of wheat varieties that require great number of pretreatment processes. In the experiment, the original time-domain spectra (TDS) of wheat in the range of 0.1~2.0THz were acquired, and the frequency domain spectra (FDS), the refractive index spectra and the absorption coefficient spectra in the range of 0.1~1.4THz were obtained by removing noise and irrelevant information through Fourier Transform and SNV smoothing pretreatment. The competitive adaptive reweighted sampling (CARS) and Uninformative Variable Elimination (UVE) algorithms were applied to screen the absorption coefficient spectra, which were then trained as the input parameters for building the Support Vector Machine (SVM) model, the Least Square Support Vector Machine (LS-SVM) model and the Back-Propagation Neural Networks (BPNN) model for discrimination. A seven-layer convolutional neutral network (CNN) was designed to train the full-spectrum information matrix, which comprises 3 convolution layers, 2 pooling layers, 1 full connection layer and 1 output layer. In the meantime, the Stochastic Gradient Descent Momentum (SGDM) and Dropout operation were introduced in CNN, facilitating the convergence of model and effectively avoiding the overfitting. As for the CNN built during the experiment, the calibration set accuracy and predication set accuracy reached up to 98.7% and 97.8% respectively, with the wrong discrimination rate of 2.2% only. As for the traditional SVM, BPNN and LS-SVM models, the accuracy rates were 89.6%, 87.2% and 90.6% respectively, while the wrong discrimination rates were 10.4%, 12.2% and 9.4%, respectively. The accuracy of the aforesaid three traditional models is lower than that of CNN built during the experiment. According to the results, THz-TDS can be applied to effectively acquire the relevant information about wheat varieties. It is a reliable and efficient solution to discriminate wheat varieties by applying THz-TDS technology in combination with CNN, bearing important practical significance and positive application prospect. Overfitting ; Computer science ; Convolutional neural network ; Stochastic gradient descent ; Artificial intelligence ; Noise (video) ; Support vector machine ; Algorithm ; Pattern recognition (psychology) ; Artificial neural network Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Terahertz technology and applications
Authors: Shanlin Hu | Lisa E. Pangilinan | Christopher L. Turner | Reza Mohammadi | A. Kavner | Richard B. Kaner | Sarah H. Tolbert
Source: APL Materials (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

Exploring the hardness and high-pressure behavior of osmium and ruthenium-doped rhenium diboride solid solutions Rhenium diboride (ReB2) exhibits high differential strain due to its puckered boron sheets that impede shear deformation. Here, we demonstrate the use of solid solution formation to enhance the Vickers hardness and differential strain of ReB2. ReB2-structured solid solutions (Re0.98Os0.02B2 and Re0.98Ru0.02B2, noted as “ReOsB2” and “ReRuB2”) were synthesized via arc-melting from the pure elements. In-situ high-pressure radial x-ray diffraction was performed in the diamond anvil cell to study the incompressibility and lattice strain of ReOsB2 and ReRuB2 up to ∼56 GPa. Both solid solutions exhibit higher incompressibility and differential strain than pure ReB2. However, while all lattice planes are strengthened by doping osmium (Os) into the ReB2 structure, only the weakest ReB2 lattice plane is enhanced with ruthenium (Ru). These results are in agreement with the Vickers hardness measurements of the two systems, where higher hardness was observed in ReOsB2. The combination of high-pressure studies with experimentally observed hardness data provides lattice specific information about the strengthening mechanisms behind the intrinsic hardness enhancement of the ReB2 system. Materials science ; Vickers hardness test ; Diamond anvil cell ; Boron ; Solid solution ; Ruthenium ; Rhenium ; Solid solution strengthening ; Osmium ; Metallurgy ; Crystallography ; Composite material ; Thermodynamics ; Microstructure ; High pressure ; Chemistry Boron and Carbon Nanomaterials Research ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Saule Dyussembekova | Е. Е. Трусова | С. Е. Кичанов | К. Б. Подболотов | Д. П. Козленко
Source: Ceramics (article, 2023-07-11)
Field: Materials Science — Ceramics and Composites

A Study of PbF2 Nanoparticles Crystallization Mechanism in Mixed Oxyde-Fluoride Glasses Samples of nanocrystalline PbF2 glass ceramics were obtained by heat-treating SiO2–GeO2–PbO–PbF2–CdF2 glasses. The Ho2O3 and Tm2O3 doping effects on the structural features of PbF2 nanoparticles were studied using small-angle X-ray scattering and X-ray diffraction methods. The enlargements of the average sizes of nanoparticles and the sizes of local areas of density fluctuations have been found to be correlated with an increase in concentrations of Ho2O3 and Tm2O3 in initial glasses. A variation in the concentrations of Ho2O3 and Tm2O3 does not affect the morphology and fractal dimension of the formed PbF2 nanoparticles. Materials science ; Nanocrystalline material ; Nanoparticle ; Crystallization ; Doping ; Fractal dimension ; Ceramic ; Sintering ; Scattering ; Colloid ; Chemical engineering ; Mineralogy ; Composite material ; Fractal ; Optics ; Nanotechnology ; Chemistry ; Physics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Mineralogy and Gemology Studies
Authors: Daphné Lubert‐Perquel | Swagata Acharya | Justin C. Johnson
Source: ACS Applied Optical Materials (review, 2023-11-16)
Field: Materials Science — Materials Chemistry

Optically Addressing Exciton Spin and Pseudospin in Nanomaterials for Spintronics Applications Oriented exciton spins that can be generated and manipulated optically are of interest for a range of applications, including spintronics, quantum information science, and neuromorphic computing architectures. Although materials that host such excitons often lack practical coherence times for use on their own, strategic transduction of the magnetic information across interfaces can combine fast modulation with longer-term storage and readout. Several nanostructure systems have been put forward due to their interesting magneto-optical properties and their possible manipulation using circularly polarized light. These material systems are presented here, namely two-dimensional (2D) systems due to the unique spin-valley coupling properties and quantum dots for their exciton fine structure. 2D magnets are also discussed for their anisotropic spin behavior and extensive 2D magnetic states that are not yet fully understood but could pave the way for emergent techniques of magnetic control. This review also details the experimental and theoretical tools to measure and understand these systems along with a discussion on the progress of optical manipulation of spins and magnetic order transitions. Spintronics ; Spins ; Exciton ; Neuromorphic engineering ; Spin engineering ; Spin (aerodynamics) ; Physics ; Quantum dot ; Quantum computer ; Magnetism ; Coherence (philosophical gambling strategy) ; Nanomaterials ; Condensed matter physics ; Nanotechnology ; Quantum ; Optoelectronics ; Spin polarization ; Materials science ; Computer science ; Quantum mechanics ; Ferromagnetism ; Electron 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; Perovskite Materials and Applications
Authors: Udoka Nwankwo | Yidi Wang | Chi‐Hang Lam | Nicolas Onofrio
Source: The Journal of Chemical Physics (article, 2023-07-24)
Field: Materials Science — Materials Chemistry

Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations Atomic description of electrochemical systems requires reactive interaction potential to explicitly describe the chemistry between atoms and molecules and the evolving charge distribution and polarization effects. Calculating Coulomb electrostatic interactions and polarization effects requires a better estimate of the partial charge distribution in molecular systems. However, models such as reactive force fields and charge equilibration (QEq) include Coulomb interactions up to a short-distance cutoff for better computational speeds. Ignoring long-distance electrostatic interaction affects the ability to describe electrochemistry in large systems. We studied the long-range Coulomb effects among charged particles and extended the QEq method to include long-range effects. By this extension, we anticipate a proper account of Coulomb interactions in reactive molecular dynamics simulations. We validate the approach by computing charges on a series of metal-organic frameworks and some simple systems. Results are compared to regular QEq and quantum mechanics calculations. The study shows slightly overestimated charge values in the regular QEq approach. Moreover, our method was combined with Ewald summation to compute forces and evaluate the long-range effects of simple capacitor configurations. There were noticeable differences between the calculated charges with/without long-range Coulomb interactions. The difference, which may have originated from the long-range influence on the capacitor ions, makes the Ewald method a better descriptor of Coulomb electrostatics for charged electrodes. The approach explored in this study enabled the atomic description of electrochemical systems with realistic electrolyte thickness while accounting for the electrostatic effects of charged electrodes throughout the dielectric layer in devices like batteries and emerging solid-state memory. Coulomb ; Electrostatics ; Chemistry ; Molecular dynamics ; Coulomb's law ; Charge (physics) ; Range (aeronautics) ; Coulomb barrier ; Ion ; Chemical physics ; Polarization (electrochemistry) ; Electric potential ; Statistical physics ; Physics ; Computational chemistry ; Quantum mechanics ; Voltage ; Electron ; Materials science ; Physical chemistry Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Solid-state spectroscopy and crystallography
Authors: Xueyan Yun | Hao Lu | Ziyi Zhou | Shuai Yuan | Yangyang Wang | Tungalag Dong
Source: Journal of Food Science (article, 2023-03-14)
Field: Materials Science — Biomaterials

Fabrication and design of poly( <scp>l</scp> ‐lactic acid) membrane for passive MAP packaging of <i>Brassica chinensis</i> L PLD<sub>x</sub> L copolymers were synthesized from physically stable rigid poly(l-lactic acid) (PLLA) and a few different molecular weights of polydimethylsiloxane (PDMS) to increase the O<sub>2</sub> and CO<sub>2</sub> permeabilities of PLLA films and make them acceptable for packaging highly respirable products. The effect of PDMS on the morphology, mechanical properties, and gas permeability of PLD<sub>x</sub> L was investigated. Copolymers showed approximately 10 times the fracture strain and 1.7 times the CO<sub>2</sub> and O<sub>2</sub> permeabilities of neat PLLA. Additionally, PLD<sub>x</sub> L maintained an increased CO<sub>2</sub> /O<sub>2</sub> perm-selectivity consistent between 5 and 40°C. Passive modified atmosphere packaging of Brassica chinensis L was developed to assess the membrane's impact on headspace gas inside the package. The results showed that poly(amide)/poly(ethylene) packaging with 48 cm<sup>2</sup> PLD<sub>1.8</sub> L membrane as a breathing window can provide 50 g B. chinensis L. with a healthy atmosphere of 3%-8% O<sub>2</sub> and 5%-8% CO<sub>2</sub> between 6 and 22 days. Vegetables packaged in PLD<sub>1.8</sub> L had the lower respiration rate, lower nitrite contents, and less proliferation of microorganisms. Moreover, a suitable atmosphere kept vegetables with higher ascorbic acid and a good appearance after more than 2 weeks of storage at 5°C. PRACTICAL APPLICATION: The permeability of the PLLA-based membrane can be adjusted for the breathable window membrane of sealed fresh products. In the future, several types of film could be developed to match the respiratory and metabolic characteristics of different kinds of products. Such PLLA-based specialized membranes can refine the fresh-keeping function and be more attractive to the customer. Modified atmosphere ; Membrane ; Lactic acid ; Polydimethylsiloxane ; Ascorbic acid ; Brassica ; Ethylene ; Materials science ; Chemistry ; Chemical engineering ; Food science ; Shelf life ; Organic chemistry ; Nanotechnology ; Biochemistry ; Botany ; Catalysis biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Advanced Sensor and Energy Harvesting Materials
Authors: Hiroyoshi Takamura | Kosuke Hattori | T. Ohashi | Taichi Otsu | Isao Kadota
Source: Organic & Biomolecular Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Relative stereochemical determination of the C61–C83 fragment of symbiodinolide using a stereodivergent synthetic approach Structural determination is required in the use of marine natural products to create novel drugs and drug leads in medicinal chemistry. Symbiodinolide, which is a polyol marine natural product with a molecular weight of 2860, increases the intracellular Ca<sup>2+</sup> concentration and exhibits inhibitory activity against cyclooxygenase-1. Seventy percent of the structure of symbiodinolide has been stereochemically clarified. Herein, we report the elucidation of the relative configuration of the C61-C83 fragment, which is among the remaining thirty percent, using a stereodivergent synthetic strategy. We first assigned the relative configuration of the C61-C74 fragment. Two candidate diastereomers of the C61-C74 fragment were synthesized, and their NMR data were compared with those of the natural product, revealing the relative stereochemistry of this component. We then narrowed down the candidate compounds for the C69-C83 fragment from 16 possible diastereomers by analyzing the NMR data of the natural product, and we thus selected eight candidate diastereomers. Stereodivergent synthesis of the candidates for this fragment and comparison of the NMR data of the natural product and the eight synthetic products resulted in the relative stereostructural clarification of the C69-C83 fragment. These individually determined relative stereochemistries of the C61-C74 and C69-C83 fragments were connected <i>via</i> the common C69-C73 tetrahydropyran moiety of the fragments. Finally, the relative configuration of the C61-C83 fragment of symbiodinolide was determined. The stereodivergent synthetic approach used in this study can be extended to the stereochemical determination of other fragments of symbiodinolide. Fragment (logic) ; Chemistry ; Stereochemistry ; Computer science ; Programming language Asymmetric Synthesis and Catalysis ; Molecular spectroscopy and chirality ; Axial and Atropisomeric Chirality Synthesis
Authors: Thinesh Sharma Balakrishnan | Mohamed Thariq Hameed Sultan | Farah Syazwani Shahar | Andrzej Łukaszewicz | Jerzy Jóźwik | Ain Umaira Md Shah | Rafał Grzejda
Source: Preprints.org (preprint, 2023-08-21)
Field: Materials Science — Surfaces, Coatings and Films

From Nature to the Skies: Exploring Bio-Inspired Polymer Coatings for Aerospace Advancements The aerospace industry demands high-performance materials that can withstand extreme conditions and maintain efficiency in a variety of applications. Bio-inspired polymer coatings have emerged as a promising approach to meet these demands, by drawing inspiration from natural systems to develop new coatings that exhibit enhanced properties, such as self-cleaning, anti-icing, thermal management, and corrosion resistance. In this review, recent developments in the field of bio-inspired polymer coatings for aerospace applications are presented, covering a range of coatings and their respective properties. We discuss the recent developments and applications of bio-inspired coatings, with a focus on their advantages and challenges in aerospace applications. We also highlight the potential for future research and development in this field, including the integration of advanced technologies such as nanotechnology and additive manufacturing. The review aims to provide insights into the current state-of-the-art of bio-inspired polymer coatings for aerospace applications and to inspire further research in this rapidly growing field. Aerospace ; Nanotechnology ; Variety (cybernetics) ; Aerospace materials ; Systems engineering ; Materials science ; Aerospace engineering ; Engineering ; Computer science ; Mechanical engineering ; Manufacturing engineering ; Artificial intelligence Surface Modification and Superhydrophobicity ; Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies