jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Daniel R. Mason | Abdallah Reza | Fredric Granberg | Felix Hofmann
Source: Physical Review Materials (article, 2021-12-27)
Field: Materials Science — Materials Chemistry

Estimate for thermal diffusivity in highly irradiated tungsten using molecular dynamics simulation The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model. Here we present a simple model for computing the thermal diffusivity of tungsten, based on the conductivity of the perfect crystal and resistivity per Frenkel pair, and dividing a simulation into perfect and athermal regions statistically. This is applied to highly irradiated microstructures simulated with molecular dynamics. A comparison to experiments shows that simulations closely track observed thermal diffusivity over a range of doses from the dilute limit of a few Frenkel pairs to the high-dose saturation limit at three displacements per atom (dpa). Thermal diffusivity ; Materials science ; Tungsten ; Molecular dynamics ; Irradiation ; Thermal conductivity ; Atom (system on chip) ; Frenkel defect ; Thermodynamics ; Thermal ; Microstructure ; Molecular physics ; Condensed matter physics ; Composite material ; Computational chemistry ; Nuclear physics ; Metallurgy ; Physics ; Chemistry Nuclear Materials and Properties ; Thermal properties of materials ; Fusion materials and technologies
Authors: Lenka Blinová | Maroš Sirotiak
Source: Research Papers Faculty of Materials Science and Technology Slovak University of Technology (review, 2021-06-01)
Field: Chemistry — Organic Chemistry

Utilization of Waste-Based Sorbents for Removal of Pharmaceuticals from Water: A Review Abstract Nowadays, the water contamination which is due to pharmaceuticals is increasing and alarming. The pharmaceuticals in water are very hazardous and toxic not only for the human life but also for environment. One of the promising methods of removing pharmaceuticals from the contaminated water is adsorption. Agricultural and industrial wastes or by-products can be used as low-cost adsorbents for pharmaceuticals removal. Low-cost adsorbents provide particular economic and environmental advantages. This paper presents an overview of utilizing of the waste-based adsorbents (mainly spent coffee grounds) for the removal of pharmaceuticals from water. Hazardous waste ; Waste management ; Contamination ; Contaminated water ; Environmental science ; Adsorption ; Wastewater ; Agricultural waste ; Water treatment ; Chemistry ; Environmental chemistry ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Khadija Mahbuba | Benjamin Beeler | Andrea Jokisaari
Source: Journal of Nuclear Materials (article, 2021-05-24)
Field: Materials Science — Materials Chemistry

Evaluation of the anisotropic grain boundaries and surfaces of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mi>α</mml:mi></mml:math>-U via molecular dynamics Grain boundary ; Misorientation ; Materials science ; Surface energy ; Geometry ; Composite material ; Microstructure ; Mathematics Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear reactor physics and engineering
Authors: B.D. Jain | Poonam Yadav
Source: Egyptian Journal of Forensic Sciences (article, 2021-07-08)
Field: Chemistry — Analytical Chemistry

Vibrational spectroscopy and chemometrics in GSR: review and current trend Abstract Background This review represents many significant methods of chemometrics applied as data assessment methods originated by many hyphenated analytical techniques containing their application since its origin to today. Main body of the abstract The study has been divided into many parts, which contain many multivariate regression methods. The main aim of this study is to investigate the chemometrics tools used in GSR (gunshot residue) or forensic ballistics. Short conclusion As a final point, the end of part of this review deals with the applicability of chemometric methods in forensic ballistics. We select to give an elaborate description of many significant tools established with their algorithm in admire of utilizing and accepting them by researchers not very aware with chemometrics. Chemometrics ; Ballistics ; Multivariate statistics ; Computer science ; Machine learning ; Materials science Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Cultural Heritage Materials Analysis
Authors: Ewa Ropelewska
Source: European Food Research and Technology (article, 2021-01-30)
Field: Chemistry — Analytical Chemistry

Effect of boiling on classification performance of potatoes determined by computer vision Abstract The aim of this study was to evaluate the effect of potato boiling on the correctness of cultivar discrimination. The research was performed in an objective, inexpensive and fast manner using the image analysis technique. The textures of the outer surface of slice images of raw and boiled potatoes were calculated. The discriminative models based on a set of textures selected from all color channels ( R , G , B , L , a , b , X , Y , Z , U , V , S ), textures selected for color spaces and textures selected for individual color channels were developed. In the case of discriminant analysis of raw potatoes of cultivars ‘Colomba’, ‘Irga’ and ‘Riviera’, the accuracies reached 94.33% for the model built based on a set of textures selected from all color channels, 94% for Lab and XYZ color spaces, 92% for color channel b and 92.33% for a set of combined textures selected from channels B , b , and Z . The processed potatoes were characterized by the accuracy of up to 98.67% for the model including the textures selected from all color channels, 98% for RGB color space, 95.33% for color channel b , 96.67% for the model combining the textures selected from channels B , b , and Z . In the case of raw and processed potatoes, the cultivar ‘Irga’ differed in 100% from other potato cultivars. The results revealed an increase in cultivar discrimination accuracy after the processing of potatoes. The textural features of the outer surface of slice images have proved useful for cultivar discrimination of raw and processed potatoes. Cultivar ; RGB color model ; Artificial intelligence ; Mathematics ; Color analysis ; Linear discriminant analysis ; Color space ; Channel (broadcasting) ; Pattern recognition (psychology) ; Horticulture ; Computer vision ; Computer science ; Image (mathematics) ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Potato Plant Research
Authors: Marcos J. Villaseñor‐Aguilar | José-Alfredo Padilla-Medina | José-Enrique Botello-Álvarez | Micael Gerardo Bravo-Sánchez | Juan Prado-Olivarez | Alejandro Espinosa Calderón | Alejandro Israel Barranco Gutiérrez
Source: Applied Sciences (article, 2021-10-08)
Field: Chemistry — Analytical Chemistry

Current Status of Optical Systems for Measuring Lycopene Content in Fruits: Review Optical systems are used for analysing the internal composition and the external properties in food. The measurement of the lycopene content in fruits and vegetables is important because of its benefits to human health. Lycopene prevents cardiovascular diseases, cataracts, cancer, osteoporosis, male infertility, and peritonitis. Among the optical systems focused on the estimation and identification of lycopene molecule are high-performance liquid chromatography (HPLC), the colorimeter, infrared near NIR spectroscopy, UV-VIS spectroscopy, Raman spectroscopy, and the systems of multispectral imaging (MSI) and hyperspectral imaging (HSI). The main objective of this paper is to present a review of the current state of optical systems used to measure lycopene in fruits. It also reports important factors to be considered in order to improve the design and implementation of those optical systems. Finally, it was observed that measurements with HPLC and spectrophotometry present the best results but use toxic solvents and require specialized personnel for their use. Moreover, another widely used technique is colorimetry, which correlates the lycopene content using color descriptors, typically those of CIELAB. Likewise, it was identified that spectroscopic techniques and multispectral images are gaining importance because they are fast and non-invasive. Lycopene ; Multispectral image ; Standard illuminant ; Hyperspectral imaging ; Food science ; Carotenoid ; Chemistry ; Computer science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Antioxidant Activity and Oxidative Stress ; Advanced Chemical Sensor Technologies
Authors: Sai Xu | Huazhong Lu | Christopher Ference | Qianqian Zhang
Source: Electronics (article, 2021-01-04)
Field: Chemistry — Analytical Chemistry

An Accuracy Improvement Method Based on Multi-Source Information Fusion and Deep Learning for TSSC and Water Content Nondestructive Detection in “Luogang” Orange The objective of this study was to find an efficient method for measuring the total soluble solid content (TSSC) and water content of “Luogang” orange. Quick, accurate, and nondestructive detection tools (VIS/NIR spectroscopy, NIR spectroscopy, machine vision, and electronic nose), four data processing methods (Savitzky–Golay (SG), genetic algorithm (GA), multi-source information fusion (MIF), convolutional neural network (CNN) as the deep learning method, and a partial least squares regression (PLSR) modeling method) were compared and investigated. The results showed that the optimal TSSC detection method was based on VIS/NIR and machine vision data fusion and processing and modeling by SG + GA + CNN + PLSR. The R2 and RMSE of the TSSC detection results were 0.8580 and 0.4276, respectively. The optimal water content detection result was based on VIS/NIR data and processing and modeling by SG + GA + CNN + PLSR. The R2 and RMSE of the water content detection results were 0.7013 and 0.0063, respectively. This optimized method largely improved the internal quality detection accuracy of “Luogang” orange when compared to the data from a single detection tool with traditional data processing method, and provides a reference for the accuracy improvement of internal quality detection of other fruits. Partial least squares regression ; Artificial intelligence ; Computer science ; Pattern recognition (psychology) ; Convolutional neural network ; Mean squared error ; Sensor fusion ; Mathematics ; Machine learning ; Statistics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Matjaž Finšgar
Source: Coatings (article, 2021-08-13)
Field: Materials Science — Materials Chemistry

2-Phenylimidazole Corrosion Inhibitor on Copper: An XPS and ToF-SIMS Surface Analytical Study This work presents a surface analytical study of the corrosion inhibitor 2-phenylimidazole (2PhI) adsorbed on a Cu surface from 3 wt.% NaCl solution. X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) were used to investigate the surface phenomena. Various XPS experiments were performed, i.e., survey- and angle-resolved high-resolution XPS spectra measurements, gas cluster ion beam sputtering in conjunction with XPS measurements, and XPS imaging in conjunction with principal component analysis. These measurements were used to detail the composition of the surface layer at depth. In addition, various ToF-SIMS experiments were performed, such as positive ion ToF-SIMS spectral measurements, ToF-SIMS imaging, and cooling/heating in conjunction with ToF-SIMS measurements. This study shows that organometallic complexes were formed between 2PhI molecules and Cu ions, that the surface layer contained entrapped NaCl, that the surface layer contained some Cu(II) species (but the majority of species were Cu(I)-containing species), that the surface was almost completely covered with a combination of 2PhI molecules and organometallic complex, and that the temperature stability of these species increases when 2PhI is included in the organometallic complex. X-ray photoelectron spectroscopy ; Secondary ion mass spectrometry ; Analytical Chemistry (journal) ; Chemistry ; Surface layer ; Adsorption ; Copper ; Sputtering ; Static secondary-ion mass spectrometry ; Ion ; Mass spectrometry ; Layer (electronics) ; Materials science ; Thin film ; Physical chemistry ; Nanotechnology ; Nuclear magnetic resonance ; Chromatography Corrosion Behavior and Inhibition ; Ion-surface interactions and analysis ; Metal and Thin Film Mechanics
Authors: Ouail Kitouni | Benjamin Nachman | Constantin Weisser | Mike Williams
Source: Journal of High Energy Physics (article, 2021-04-01)
Field: Materials Science — Materials Chemistry

Enhancing searches for resonances with machine learning and moment decomposition A bstract A key challenge in searches for resonant new physics is that classifiers trained to enhance potential signals must not induce localized structures. Such structures could result in a false signal when the background is estimated from data using sideband methods. A variety of techniques have been developed to construct classifiers which are independent from the resonant feature (often a mass). Such strategies are sufficient to avoid localized structures, but are not necessary. We develop a new set of tools using a novel moment loss function (Moment Decomposition or M o D e ) which relax the assumption of independence without creating structures in the background. By allowing classifiers to be more flexible, we enhance the sensitivity to new physics without compromising the fidelity of the background estimation. Moment (physics) ; Set (abstract data type) ; Variety (cybernetics) ; Fidelity ; Sensitivity (control systems) ; Feature (linguistics) ; Function (biology) ; Independence (probability theory) ; Construct (python library) Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Quantum Mechanics and Non-Hermitian Physics
Authors: Rong Wang | Xia Wei | Hongpan Wang | Linshu Zhao | Cengli Zeng | Bingrui Wang | Wenying Zhang | Luxiang Liu | Yanhao Xu
Source: Journal of Analytical Methods in Chemistry (article, 2021-07-14)
Field: Chemistry — Analytical Chemistry

Development of Attenuated Total Reflectance Mid-Infrared (ATR-MIR) and Near-Infrared (NIR) Spectroscopy for the Determination of Resistant Starch Content in Wheat Grains The chemical method for the determination of the resistant starch (RS) content in grains is time-consuming and labor intensive. Near-infrared (NIR) and attenuated total reflectance mid-infrared (ATR-MIR) spectroscopy are rapid and nondestructive analytical techniques for determining grain quality. This study was the first report to establish and compare these two spectroscopic techniques for determining the RS content in wheat grains. Calibration models with four preprocessing techniques based on the partial least squares (PLS) algorithm were built. In the NIR technique, the mean normalization + Savitzky-Golay smoothing (MN + SGS) preprocessing technique had a higher coefficient of determination (<i>R</i> <sub><i>c</i></sub> <sup>2</sup> = 0.672; <i>R</i> <sub><i>p</i></sub> <sup>2</sup> = 0.552) and a relative lower root mean square error value (RMSEC = 0.385; RMSEP = 0.459). In the ATR-MIR technique, the baseline preprocessing method exhibited a better performance regarding to the values of coefficient of determination (<i>R</i> <sub><i>c</i></sub> <sup>2</sup> = 0.927; <i>R</i> <sub><i>p</i></sub> <sup>2</sup> = 0.828) and mean square error value (RMSEC = 0.153; RMSEP = 0.284). The validation of the developed best NIR and ATR-MIR calibration models showed that the ATR-MIR best calibration model has a better RS prediction ability than the NIR best calibration model. Two high grain RS content wheat mutants were screened out by the ATR-MIR best calibration model from the wheat mutant library. There was no significant difference between the predicted values and chemical measured values in the two high RS content mutants. It proved that the ATR-MIR model can be a perfect substitute in RS measuring. All the results indicated that the ATR-MIR spectroscopy with improved screening efficiency can be used as a fast, rapid, and nondestructive method in high grain RS content wheat breeding. Analytical Chemistry (journal) ; Normalization (sociology) ; Calibration ; Starch ; Near-infrared spectroscopy ; Mathematics ; Mean squared error ; Spectroscopy ; Coefficient of determination ; Attenuated total reflection ; Infrared spectroscopy ; Materials science ; Chemistry ; Physics ; Statistics ; Chromatography ; Food science ; Optics ; Organic chemistry Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Food composition and properties
Authors: Guosheng Zhang | Yue Li | Sadjad Naderi | Zigeng Wang | Mingzhong Zhang
Source: Cement and Concrete Composites (article, 2021-05-11)
Field: Materials Science — Materials Chemistry

Two-scale modelling of fracture of magnesium phosphate cement under bending using X-ray computed tomography characterisation Materials science ; Magnesium ; Nanoindentation ; Fracture (geology) ; Bending ; Finite element method ; Beam (structure) ; Composite material ; Three point flexural test ; Displacement (psychology) ; Structural engineering ; Metallurgy ; Engineering Magnesium Oxide Properties and Applications ; Multiferroics and related materials ; Microwave Dielectric Ceramics Synthesis
Authors: Véronique Gomes | Ricardo Rendall | Marco S. Reis | Ana Mendes‐Ferreira | Pedro Melo‐Pinto
Source: Applied Sciences (article, 2021-11-03)
Field: Chemistry — Analytical Chemistry

Determination of Sugar, pH, and Anthocyanin Contents in Port Wine Grape Berries through Hyperspectral Imaging: An Extensive Comparison of Linear and Non-Linear Predictive Methods This paper presents an extended comparison study between 16 different linear and non-linear regression methods to predict the sugar, pH, and anthocyanin contents of grapes through hyperspectral imaging (HIS). Despite the numerous studies on this subject that can be found in the literature, they often rely on the application of one or a very limited set of predictive methods. The literature on multivariate regression methods is quite extensive, so the analytical domain explored is too narrow to guarantee that the best solution has been found. Therefore, we developed an integrated linear and non-linear predictive analytics comparison framework (L&amp;NL-PAC), fully integrated with five preprocessing techniques and five different classes of regression methods, for an effective and robust comparison of all alternatives through a robust Monte Carlo double cross-validation stratified data splitting scheme. L&amp;NLPAC allowed for the identification of the most promising preprocessing approaches, best regression methods, and wavelengths most contributing to explaining the variability of each enological parameter for the target dataset, providing important insights for the development of precision viticulture technology, based on the HSI of grape. Overall, the results suggest that the combination of the Savitzky−Golay first derivative and ridge regression can be a good choice for the prediction of the three enological parameters. Hyperspectral imaging ; Linear regression ; Computer science ; Wine ; Artificial intelligence ; Mathematics ; Data mining ; Machine learning ; Chemistry Spectroscopy and Chemometric Analyses ; Horticultural and Viticultural Research ; Fermentation and Sensory Analysis
Authors: Anna N. Morozovska | Eugene А. Eliseev | Sergei V. Kalinin | Riccardo Hertel
Source: Physical review. B./Physical review. B (article, 2021-08-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flexosensitive polarization vortices in thin ferroelectric films We present a theoretical study on the influence of the flexoelectric coupling on the spatial distribution and temperature behavior of the spontaneous polarization for several types of stable domain structure in thin ferroelectric films, such as stripe domains and vortices. Finite-element modeling (FEM) for ${\mathrm{BaTiO}}_{3}$ films and analytical calculations within the Landau-Ginzburg-Devonshire approach reveals that an out-of-plane polarization component can be very sensitive to the flexoelectric coupling for periodic quasi-2D stripe domains and 3D vortex-antivortex structures. However, the influence is rather different for these structures. The flexoelectric coupling increases significantly the amplitude of a small out-of-plane polarization component in the stripe domains, and the ``up'' or ``down'' direction of the component is defined by the sign of the flexoelectric coefficients. Concerning the vortex-antivortex pairs, their antivortices with in-plane anti\cyrchar\cyrs{}irculation have smooth wide dipolar cores through the entire film, whose shape and other features are almost insensitive to the coupling. The vortices with in-plane vorticity have spikelike cores with an out-of-plane quadrupolar moment induced by the flexoelectric coupling. The cores are located near the film--dead-layer interfaces. FEM results corroborated by analytical calculations prove that a change of the flexoelectric coefficient sign leads to a reorientation of the core axial polarization, making the flexosensitive 3D vortices similar to the recently introduced ``flexons'' in cylindrical nanoparticles. The relatively wide temperature range (from 200 to 400 K) of the flexosensitive vortices' existence gives us confidence that they can be observed experimentally in thin ferroelectric films by scanning-probe and nonlinear optical microscopy methods. Vortex ; Condensed matter physics ; Polarization (electrochemistry) ; Ferroelectricity ; Dipole ; Finite element method ; Materials science ; Vorticity ; Physics ; Amplitude ; Coupling (piping) ; Optics ; Mechanics ; Composite material ; Dielectric ; Chemistry ; Optoelectronics ; Quantum mechanics Multiferroics and related materials ; Nonlocal and gradient elasticity in micro/nano structures ; Acoustic Wave Resonator Technologies
Authors: Harun Şener | Beril Anılanmert | Murat Emrah Maviş | Gokce Goksu Gursu | Sali̇h Cengi̇z
Source: Acta Chromatographica (article, 2021-07-21)
Field: Chemistry — Spectroscopy

LC-MS/MS monitoring for explosives residues and OGSR with diverse ionization temperatures in soil &amp; hands: 30 minutes for extraction + elution Abstract A fast LC-APCI-MS/MS screening/confirmation method was developed and validated for trace analyses of 18 analytes which are explosives and organic gun shot residues including the challenging ones with diverse ionization conditions, in soil and on hands. (+) and (−) ionization modes were used after a single-step, low-volume solvent extraction procedure developed using methanol. Tape-lifting, stub, alcohol wipes, cotton bud were compared for collecting the residues from hands of a shooter. Tape-lifting and stub gave the highest recoveries and tape-lifting was chosen. Gradient elution system using ammonium chloride:methanol was developed. Whole procedure lasted approximately 30 min, was validated in both matrices, applied to real samples as post-blast residues, smokeless powder and the hands of a shooter, after shooting. Most of the recoveries were &gt;80% and since all the precisions were &lt;15%, quantitation was possible for all. Limit of Detection (LOD) and Limit of Quantification (LOQ) values were: 0.2–54.1 and 0.3–190.0 ngg −1 in soil, and 0.2–132.3 and 1.1–355.0 ngg −1 in tape-lift. Chemistry ; Chromatography ; Detection limit ; Elution ; Analyte ; Methanol ; Extraction (chemistry) ; Explosive material ; Ionization ; Ion Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Nuclear Physics and Applications