jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anna Dąbrowska
Source: International Journal of Clothing Science and Technology (article, 2018-03-05)
Field: Materials Science — Polymers and Plastics

Artificial neural networks for prediction of local thermal insulation of clothing protecting against cold Purpose The purpose of this paper is to develop artificial neural networks (ANNs) allowing us to simulate the local thermal insulation of clothing protecting against cold on a basis of the characteristics of materials and design solutions used. Design/methodology/approach For this purpose, laboratory tests of thermal insulation of clothing protecting against cold as well as thermal resistance of textile systems used in the clothing were performed. These tests were conducted with a use of thermal manikin and so-called skin model, respectively. On a basis of results gathered, 12 ANNs were developed that correspond to each thermal manikin’s segment besides hands and feet which are not covered by protective clothing. Findings In order to obtain high level of simulations, optimization measures for the developed ANNs were introduced. Finally, conducted validation indicated a very high correlation (above 0.95) between theoretical and experimental results, as well as a low error of the simulations (max 8 percent). Originality/value The literature reports addressing the problem of modeling thermal insulation of clothing focus mainly on the impact of the degree of fit and the velocity of air movement on thermal insulation properties, whereas reports dedicated to modeling the impact of the construction of clothing protecting against cold as well as of diverse material systems used within one design of clothing on its thermal insulation are scarce. Clothing ; Thermal manikin ; Thermal insulation ; Engineering ; Thermal ; Artificial neural network ; Textile ; Thermal resistance ; Mechanical engineering ; Structural engineering ; Computer science ; Materials science ; Artificial intelligence ; Composite material Textile materials and evaluations ; Thermoregulation and physiological responses ; Building Energy and Comfort Optimization
Authors: Shauna Robbennolt | Jordina Fornell | Alberto Quintana | Huiyan Zhang | Enric Menéndez | Eva Pellicer | Jordi Sort
Source: ACS Applied Nano Materials (article, 2018-03-30)
Field: Materials Science — Materials Chemistry

Structural and Magnetic Properties of Fe<sub><i>x</i></sub>Cu<sub>1–<i>x</i></sub> Sputtered Thin Films Electrochemically Treated To Create Nanoporosity for High-Surface-Area Magnetic Components Sputter deposition is a facile and widely used technique for fabricating thin-film materials. Electrochemical dealloying, on the other hand, is a promising method for creating nanoporosity, and therefore increasing surface area, in metallic materials. Surprisingly, little work has been done on the application of electrochemical dealloying to sputter-deposited thin films. Here, we prepare FexCu1–x thin films by sputter deposition to be then electrochemically treated to create porosity. We investigate the structural and magnetic properties of as-sputtered and electrochemically treated films. We find that the morphology, crystal structure, and magnetic properties are highly dependent on initial film composition. For high copper content films (Fe29Cu71), relative Cu content is found to decrease during the dealloying process. For these films, the crystal structure is not greatly affected by the induced porosity and the porous films show increased saturation magnetization. However, for the more Fe-rich compositions (Fe63Cu37), we find that Fe is preferentially lost and making the films nanoporous induces a crystal structure change from body-centered cubic (bcc) to a mixture of face-centered cubic (fcc) and bccphases. These same porous films show a decrease in saturation magnetization and a large increase in coercivity compared to the as-sputtered films. These films are attractive as high-surface-area magnetic components because of the tunability of their magnetic properties and their high surface area due to porosity. To the best of our knowledge, these results constitute the first example of nanoporous, magnetic thin films by prepared by sputtering and subsequent electrochemical treatment. Materials science ; Nanoporous ; Sputtering ; Thin film ; Coercivity ; Porosity ; Sputter deposition ; Cubic crystal system ; Magnetization ; Crystal (programming language) ; Chemical engineering ; Crystal structure ; Composite material ; Nanotechnology ; Crystallography ; Condensed matter physics ; Magnetic field ; Chemistry Nanoporous metals and alloys ; Anodic Oxide Films and Nanostructures ; Electrocatalysts for Energy Conversion
Authors: Guilherme Duarte Ramos Matos | David L. Mobley
Source: F1000Research (preprint, 2018-05-31)
Field: Materials Science — Materials Chemistry

Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules <ns5:p> <ns5:bold>Background: </ns5:bold> Solubility is a physical property of high importance to the pharmaceutical industry, the prediction of which for potential drugs has so far been a hard task. We attempted to predict the solubility of acetylsalicylic acid (ASA) by estimating the absolute chemical potentials of its most stable polymorph and of solutions with different concentrations of the drug molecule. </ns5:p> <ns5:p> <ns5:bold>Methods:</ns5:bold> Chemical potentials were estimated from all-atom molecular dynamics simulations. </ns5:p> <ns5:p>We used the Einstein molecule method (EMM) to predict the absolute chemical potential of the solid and solvation free energy calculations to predict the excess chemical potentials of the liquid-phase systems.</ns5:p> <ns5:p> <ns5:bold>Results:</ns5:bold> Reliable estimations of the chemical potentials for the solid and for a single ASA molecule using the EMM required an extremely large number of intermediate states for the free energy calculations, meaning that the calculations were extremely demanding computationally. Despite the computational cost, however, the computed value did not agree well with the experimental value, potentially due to limitations with the underlying energy model. Perhaps better values could be obtained with a better energy model; however, it seems likely computational cost may remain a limiting factor for use of this particular approach to solubility estimation. </ns5:p> <ns5:p> <ns5:bold>Conclusions:</ns5:bold> Solubility prediction of drug-like solids remains computationally challenging, and it appears that both the underlying energy model and the computational approach applied may need improvement before the approach is suitable for routine use. </ns5:p> Open peer review ; Plant biology ; Drug ; Molecule ; Computational biology ; Statistical physics ; Medicine ; Physiology ; Chemistry ; Neuroscience ; Nanotechnology ; Pharmacology ; Materials science ; Biology ; Physics ; Organic chemistry Crystallization and Solubility Studies ; Crystallography and molecular interactions ; X-ray Diffraction in Crystallography
Authors: Rahmet Parilti | Raphaël Riva | Steven M. Howdle | Christine Dupont-Gillain | Christine Jérôme
Source: International Journal of Pharmaceutics (article, 2018-07-26)
Field: Materials Science — Polymers and Plastics

Sulindac encapsulation and release from functional poly(HEMA) microparticles prepared in supercritical carbon dioxide Supercritical carbon dioxide ; Encapsulation (networking) ; Microparticle ; Carbon dioxide ; Supercritical fluid ; Chemistry ; Chemical engineering ; Controlled release ; Liberation ; Sulindac ; Polymer chemistry ; Organic chemistry ; Pharmacology ; Medicine ; Biochemistry Polymer Foaming and Composites ; Phase Equilibria and Thermodynamics ; Advanced Polymer Synthesis and Characterization
Authors: Martín J. Riveira | Ariel M. Sarotti
Source: Organic & Biomolecular Chemistry (article, 2018-01-01)
Field: Chemistry — Spectroscopy

NMR and experimental reinvestigation of the condensation reaction between γ-methylene-α,β-unsaturated aldehydes and propargyl aldehydes The condensation reaction between a γ-methylene-α,β-unsaturated aldehyde and phenylpropargyl aldehyde was revisited and, guided by extensive DFT calculations of NMR shifts, was found to afford a deconjugative aldol condensation product. In this manner, a simple protocol for the preparation of valuable cross-conjugated oxatrienes was uncovered. Chemistry ; Propargyl ; Methylene ; Aldol condensation ; Condensation ; Aldehyde ; Organic chemistry ; Condensation reaction ; Aldol reaction ; Medicinal chemistry ; Catalysis Molecular spectroscopy and chirality ; Asymmetric Synthesis and Catalysis ; Chemical synthesis and alkaloids
Authors: Chao Ni | Yun Zhang | Dongyi Wang
Source: Journal of Electrical and Computer Engineering (article, 2018-09-19)
Field: Chemistry — Analytical Chemistry

Moisture Content Quantization of Masson Pine Seedling Leaf Based on Stacked Autoencoder with Near-Infrared Spectroscopy Masson pine is widely planted in southern China, and moisture content of the pine seedling leaves is an important index for evaluating the vigor of seedlings. For precisely predicting leaf moisture content, near-infrared spectroscopy analysis is applied in the experiment, which is a cost-effective, high-speed, and noninvasive material content prediction tool. To further improve the spectroscopy analysis accuracy, in this study, a new analysis model is proposed which integrates a stacked autoencoder for extracting hierarchical output-related features layer by layer and a support vector regression model to leverage these features for precisely predicting moisture contents. Compared with traditional spectroscopy analysis method like partial least squares regression and basic support vector regression, the proposed model shows great superiority for leaf moisture content prediction, with R 2 value 0.9946 and root-mean squared error (RMSE) value 0.1636 in calibration set and R 2 value 0.9621 and RMSE 0.4249 in prediction set. Water content ; Mean squared error ; Partial least squares regression ; Near-infrared spectroscopy ; Autoencoder ; Mathematics ; Root mean square ; Spectroscopy ; Moisture ; Seedling ; Leverage (statistics) ; Environmental science ; Biological system ; Soil science ; Horticulture ; Statistics ; Computer science ; Artificial intelligence ; Engineering ; Meteorology ; Physics ; Biology ; Artificial neural network ; Optics Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Horticultural and Viticultural Research
Authors: Yolanda Martı́n-Biosca | Laura Escuder‐Gilabert | M.J. Medina-Hernández | S. Sagrado
Source: Journal of Chromatography A (article, 2018-06-25)
Field: Chemistry — Spectroscopy

Modelling the enantioresolution capability of cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions for neutral and basic chiral compounds Chemistry ; Cellulose ; Phase (matter) ; Chromatography ; Molecule ; Tris ; Analytical Chemistry (journal) ; Organic chemistry Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods ; Molecular spectroscopy and chirality
Authors: Christoph Bock | Frank Löhr | Franz Tumulka | Katrin Reichel | Julia Maren Würz | Gerhard Hummer | Lars V. Schäfer | Robert Tampé | Benesh Joseph | Frank Bernhard | Volker Dötsch | Rupert Abele
Source: Scientific Reports (article, 2018-10-17)
Field: Materials Science — Materials Chemistry

Structural and functional insights into the interaction and targeting hub TMD0 of the polypeptide transporter TAPL The ATP-binding cassette transporter TAPL translocates polypeptides from the cytosol into the lysosomal lumen. TAPL can be divided into two functional units: coreTAPL, active in ATP-dependent peptide translocation, and the N-terminal membrane spanning domain, TMD0, responsible for cellular localization and interaction with the lysosomal associated membrane proteins LAMP-1 and LAMP-2. Although the structure and function of ABC transporters were intensively analyzed in the past, the knowledge about accessory membrane embedded domains is limited. Therefore, we expressed the TMD0 of TAPL via a cell-free expression system and confirmed its correct folding by NMR and interaction studies. In cell as well as cell-free expressed TMD0 forms oligomers, which were assigned as dimers by PELDOR spectroscopy and static light scattering. By NMR spectroscopy of uniformly and selectively isotope labeled TMD0 we performed a complete backbone and partial side chain assignment. Accordingly, TMD0 has a four transmembrane helix topology with a short helical segment in a lysosomal loop. The topology of TMD0 was confirmed by paramagnetic relaxation enhancement with paramagnetic stearic acid as well as by nuclear Overhauser effects with c6-DHPC and cross-peaks with water. Computational biology ; Transporter ; Computer science ; Bioinformatics ; Biology ; Genetics ; Gene Enzyme Structure and Function ; RNA modifications and cancer ; Drug Transport and Resistance Mechanisms
Authors: Xianhua Yin | Wei Mo | Qiang Wang | Binyi Qin
Source: Advances in Condensed Matter Physics (article, 2018-10-02)
Field: Chemistry — Analytical Chemistry

A Terahertz Spectroscopy Nondestructive Identification Method for Rubber Based on CS-SVM A method is proposed for rubber identification based on terahertz time-domain spectroscopy (THz-TDS) and support vector machine (SVM). In order to improve the accuracy, the cuckoo search algorithm (CS) is used to optimize the penalty factor C and kernel function parameter g of SVM. The SVM model optimized by the cuckoo search algorithm is abbreviated as CS-SVM. Principal component analysis (PCA) is applied to decrease the dimension of the spectral data. The top ten principal component factors, whose accumulated variance contribution rate reaches 93.93%, are extracted from the original spectra data and then are applied to CS-SVM. The identification rate of testing sets for CS-SVM is 100%, which is significantly higher than 96.67% identification rate of testing sets for PSO-SVM and Grid search. Experimental results show that CS-SVM can accomplish nondestructive identification for different rubber. This method lays a theoretical foundation for the application of terahertz spectroscopy in rubber classification and identification. Support vector machine ; Cuckoo search ; Principal component analysis ; Pattern recognition (psychology) ; Artificial intelligence ; Dimension (graph theory) ; Identification (biology) ; Computer science ; Algorithm ; Mathematics ; Particle swarm optimization Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Mirjana Adakalić | Biljana Lazović
Source: Brazilian Archives of Biology and Technology (article, 2018-11-14)
Field: Chemistry — Organic Chemistry

Morphological, Chemical and Molecular Characterization of ‘Old olive’ (Olea europaea L.) from Montenegro Thousands of years of tradition of olive cultivation in Montenegro is witnessed with the ‘Old olive’ estimated to be more than 2000 years old. ‘Old olive’ draws attention to its genetic potential and the relation to the closest grown olive cultivars. Therefore, the aim of this paper was to give the basic description of ‘Old olive’ (through 20 morphological and 37 chemical properties) as well as to determine its DNA profile and to examine the closeness with major olive cultivar grown, cv. ‘Žutica’. The obtained data showed the differences between examined samples. ‘Old olive’ started flowering (27. May) more than 10 days later than cv. ‘Žutica’ (14. May), and began ripening 15 days later (20th October and 5th October, respectively). From 21 morphological parameters analysed all traits of fruit (weight 2.11g in ‘Old olive’ and 3.55g in cv. ‘Žutica’), and inflorescence density (6.39 versus 5.55) showed very significant and significant differences, respectively. The chemical properties also showed very significant differences in olive oil content in the fresh (11.28 versus 19.68%) and dry matter (27.97 versus 47.78%), and significant differences in the content of linolenic acid (0.76 versus 0.54g/100 of FA and of campesterol (3.4 versus 3.1%). Three out of eleven SSR markers (DCA05, DCA09, DCA16) distinguished obtained DNA fragments, and showed as important tool in differentiation of two samples. Further study of the ‘Old olive’ as a living memory of olive cultivation in Montenegro, should be to examine its relation with other ancient olive trees and local varieties. Olea ; Olive trees ; Cultivar ; Horticulture ; Biology ; Ripening ; Montenegro ; Inflorescence ; Botany ; Geography Edible Oils Quality and Analysis ; Garlic and Onion Studies ; Essential Oils and Antimicrobial Activity
Authors: Marina Cardozo Vasco | Κωνσταντίνος Τσερπές | Spiros Pantelakis
Source: Metals (article, 2018-01-15)
Field: Materials Science — Metals and Alloys

Numerical Simulation of Tensile Behavior of Corroded Aluminum Alloy 2024 T3 Considering the Hydrogen Embrittlement A multi-scale modeling approach for simulating the tensile behavior of the corroded aluminum alloy 2024 T3 was developed, accounting for both the geometrical features of corrosion damage and the effect of corrosion-induced hydrogen embrittlement (HE). The approach combines two Finite Element (FE) models: a model of a three-dimensional Representative Unit Cell (RUC), representing an exfoliated area and its correspondent hydrogen embrittled zone (HEZ), and a model of the tensile specimen. The models lie at the micro- and macro-scales, respectively. The characteristics of the HEZ are determined from measurements of nanoindentation hardness, conducted on pre-corroded specimens. Using the model of the RUC, the local homogenized mechanical behavior of the corroded material is simulated. Then, the behavior of the exfoliated areas is assigned into different areas (elements) of the tensile specimen and final analyses are performed to simulate the tensile behavior of the corroded material. The approach was applied to model specimens after 8, 16 and 24 h exposure periods of the Exfoliation Corrosion (EXCO) test. For validation of the approach, tensile tests were used. The numerical results show that this approach is suitable for accurately simulating the tensile behavior of pre-corroded experimental specimens, accounting for both geometrical features of corrosion damage and corrosion-induced HE. Materials science ; Ultimate tensile strength ; Hydrogen embrittlement ; Corrosion ; Tensile testing ; Embrittlement ; Alloy ; Metallurgy ; Nanoindentation ; Composite material Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Non-Destructive Testing Techniques
Authors: Mengshu Ge | Huolin L. Xin
Source: Microscopy and Microanalysis (article, 2018-08-01)
Field: Materials Science — Surfaces, Coatings and Films

Deep Learning Based Atom Segmentation and Noise and Missing-Wedge Reduction for Electron Tomography An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button. Wedge (geometry) ; Segmentation ; Reduction (mathematics) ; Noise reduction ; Electron ; Artificial intelligence ; Atom (system on chip) ; Noise (video) ; Materials science ; Computer science ; Physics ; Optics ; Mathematics ; Geometry ; Quantum mechanics ; Image (mathematics) ; Parallel computing Electron and X-Ray Spectroscopy Techniques ; Nuclear Physics and Applications ; Advanced Electron Microscopy Techniques and Applications
Authors: Cléber Galvão Novaes | Regina Terumi Yamaki | Vanderlúcia Fonseca de Paula | Baraquízio Braga do Nascimento | Jeferson Alves Barreto | Gisseli Souza Valasques | Marcos Almeida Bezerra
Source: Revista Virtual de Química (article, 2018-01-01)
Field: Chemistry — Spectroscopy

Optimization of Analytical Methods Using Response Surface Methodology - Part II: Mixture Variables The present paper approaches the application of response surface methodology (RSM) in the optimization of mixture variables aiming the development of analytical methods. Some basic principles of this multivariate method are presented and characteristics of the main experimental designs are discussed. Examples of mixture design application for optimization of analytical methods is also presented for illustrated the potentialities of this chemometric tool. Response surface methodology ; Computer science ; Mathematics ; Statistics Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Spectroscopy and Chemometric Analyses
Authors: Qinghua Yang | Mimi Jia | Xun Yi | Guanjun Bao
Source: International journal of agricultural and biological engineering (article, 2018-01-01)
Field: Chemistry — Analytical Chemistry

Detection of egg stains based on local texture feature clustering The quality of egg is mainly influenced by the dirt adhering to its shell. Even with good farm-management practices and careful handling, a small percentage of dirty eggs will be produced. The purpose of this research was to detect the egg stains by using image processing technique. Compared to the color values, the local texture was found to be much more adept at accurately segmenting of the complex and miscellaneous dirt stains on the egg shell. Firstly, the global threshold of the image was obtained by two-peak method. The irrelevant background was removed by using the global threshold and the interested region was acquired. The local texture information extracted from the interested region was taken as the input of fuzzy C-means clustering for segmentation of the dirt stains. According to the principle of projection, the area of dirt stains on the curved egg surface was accurately calculated. The validation experimental results showed that the proposed method for classifying eggs in terms of stain has the specificity of 91.4% for white eggs and 89.5% for brown eggs. Keywords: eggs, eggshell dirt stains, computer vision, local texture feature, FCM, egg classifying DOI: 10.25165/j.ijabe.20181101.2592 Citation: Yang Q H, Jia M M, Xun Y, Bao G J. Detection of egg stains based on local texture feature clustering. Int J Agric & Biol Eng, 2018; 11(1): 199–205. Dirt ; Eggshell ; Artificial intelligence ; Texture (cosmology) ; Segmentation ; Cluster analysis ; Feature (linguistics) ; Pattern recognition (psychology) ; Mathematics ; Computer science ; Computer vision ; Image (mathematics) ; Geography ; Biology ; Cartography ; Ecology Spectroscopy and Chemometric Analyses