jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Antonio Jiménez | Gabriel Beltrán
Source: International Journal of Computer Applications (article, 2020-04-15)
Field: Chemistry — Analytical Chemistry

Data Mining for Rules Extraction to Virgin Olive Oil Optimization Process From historical database of virgin olive oil elaboration process and data mining techniques can be extracted useful information of the process to its optimization. In this work data from an analytical and process variables database, collected trough four crop years, was used and a spurious data filtration and a tree decisional J48 algorithm based protocol was applied. The results obtained allow see the oil mill behavior under different conditions of process variables accord two objectives: the performance by the oil loss in olive cake and oil quality by the oil polyphenols content. This information extracted can allow the building of rules for variables combination to get the objectives. Computer science ; Extraction (chemistry) ; Olive oil ; Process (computing) ; Data mining ; Chromatography ; Food science ; Chemistry ; Programming language Spectroscopy and Chemometric Analyses
Authors: Zhenzhong Yu | Zhong Yang | Yan Zhang | Xingliu Hu | Yizhi Wang
Source: IEEE Access (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Physical Insights Into Cylindrical Illusion Device With Isotropic and Homogeneous Materials The cylindrical illusion device with isotropic and homogeneous materials is studied deeply based on the Mie scattering theory. The formula for illusion of core-shell structure is derived in the quasistatic approximation. Whether the inner core is a dielectric or PEC material, it can be equivalent to a certain target cylinder after wrapping a properly designed shell. We investigate what range of permittivity of the shell may be possible to achieve a target, which can provide convenient and intuitive design charts for an approximate design a core-shell illusion device. It is found that the number for the thickness of the shell is zero, one or two when the permittivities of the target and the shell take a variety of parameters. Moreover, the physical insights into the parameters' distribution are explained by analyzing the electric dipole moments in each part of the core-shell structure. It is interesting to see that a double negative material can be equivalently achieved by a PEC core coated with a positive magnetic material, which may offer a new design approach for the realization of double negative materials. The scattering widths and full-wave simulations are given to verify correctness of the proposed method. Isotropy ; Shell (structure) ; Realization (probability) ; Permittivity ; Dipole ; Dielectric ; Core (optical fiber) ; Scattering ; Cylinder ; Correctness ; Materials science ; Physics ; Optics ; Computational physics ; Computer science ; Geometry ; Mathematics ; Algorithm ; Composite material ; Optoelectronics ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Advanced Optical Imaging Technologies ; Electromagnetic Scattering and Analysis
Authors: Arturs Proskurovskis | Levon Nazinyan | Anna Tarasova | Nikita Belousov | Svetlana Belyaeva | Olga Nikonova | Sergey Pavlov | Olga Skvortsova | A. D. Panfilov | Luka Akimov
Source: E3S Web of Conferences (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

The distribution of the main stresses in the section of the ceramsite concrete fixed formwork block with four cells One of the main issues in block design is the prediction of possible areas of crack formation and their further spread. In structural elements, one of the possible places of crack formation is stress concentrators, because, under an external load, significant local stresses arise in the cross-sections of such parts, which can lead to their destruction. This article discusses possible ways to refine the section to reduce the stress concentration in places of a sharp change in the section of the block. After modeling the distribution of the main stresses in the section in the Abaqus program, it was revealed that with a radius of rounding at the inner corners of the block cells, the maximum values of the main tensile stresses decrease significantly, as does their distribution zone. At the same time, the maximum values of the main compressive stresses increase slightly, and their distribution area increases significantly. Block (permutation group theory) ; Formwork ; Structural engineering ; Section (typography) ; Ultimate tensile strength ; Distribution (mathematics) ; Stress (linguistics) ; RADIUS ; Materials science ; Cross section (physics) ; Geometry ; Composite material ; Mathematics ; Engineering ; Computer science ; Physics ; Mathematical analysis Structural mechanics and materials ; Innovations in Concrete and Construction Materials ; Construction Management and Sustainability
Authors: Lucas Laughery | Aishwarya Puranam | Christopher L. Segura | Anahid Behrouzi
Source: ACI Concrete International (article, 2020-12-01)
Field: Materials Science — Materials Chemistry

The Institute’s Team for Damage Investigations This committee has actively engaged a diverse group of practitioners Engineering ; Forensic engineering ; Materials science ; Composite material ; Structural engineering ; Construction engineering High-Velocity Impact and Material Behavior
Authors: Shubhangi Yadav | Bhawana Chanana
Source: International Research Journal on Advanced Science Hub (article, 2020-12-28)
Field: Materials Science — Polymers and Plastics

Developing Standard Size Chart for Teenage Girls of 17-19 Years Using Anthropometry This paper highlights the lack of common or acceptable standards of size charts across categories in Indian fashion industry where each manufacturer follows own or foreign sizing systems. The author dwells on initiatives taken by Government of India as well as individuals that have embarked on this journey of creating India specific size charts which is ongoing process. The purpose of this paper is to develop a sizing chart for teenage (17 to 19 years) girls based on anthropometric body measurements, with the objective to ensure apt garment fitment. This pilot study captures anthropometric data of 25 teenage (17 to 19 years) girls consisting body weight, length and girth measurements, amounting to total 26 measurements. The author computes mean, mode and median values to understand the central tendency of sizing charts. Further the paper evaluates the correlations between each anthropometric measurement across all measurements to identify key correlations using coefficient correlation technique. Standard deviation is leveraged to derive size categories, intervals and separate the outliers. The author concludes and recommends a model for developing standard sizing charts to cover most of the population Anthropometry ; Chart ; Sizing ; Statistics ; Standard deviation ; Government (linguistics) ; Engineering ; Operations management ; Mathematics ; Demography ; Geography ; Sociology Textile materials and evaluations ; Ergonomics and Musculoskeletal Disorders ; Color perception and design
Authors: Mariano E. Brito | Marcelo A. Carignano | V. I. Marconi
Source: Scientific Reports (article, 2020-03-04)
Field: Chemistry — Organic Chemistry

Self-assembly of Pseudo-Dipolar Nanoparticles at Low Densities and Strong Coupling Nanocolloids having directional interactions are highly relevant for designing new self-assembled materials easy to control. In this article we report stochastic dynamics simulations of finite-size pseudo-dipolar colloids immersed in an implicit dielectric solvent using a realistic continuous description of the quasi-hard Coulombic interaction. We investigate structural and dynamical properties near the low-temperature and highly-diluted limits. This system self-assembles in a rich variety of string-like configurations, depicting three clearly distinguishable regimes with decreasing temperature: fluid, composed by isolated colloids; string-fluid, a gas of short string-like clusters; and string-gel, a percolated network. By structural characterization using radial distribution functions and cluster properties, we calculate the state diagram, verifying the presence of string-fluid regime. Regarding the string-gel regime, we show that the antiparallel alignment of the network chains arises as a novel self-assembly mechanism when the characteristic interaction energy exceeds the thermal energy in two orders of magnitude, u<sub>d</sub>/k<sub>B</sub>T ≈ 100. This is associated to relevant structural modifications in the network connectivity and porosity. Furthermore, our results give insights about the dynamically-arrested nature of the string-gel regime, where we show that the slow relaxation takes place in minuscule energy steps that reflect local rearrangements of the network. String (physics) ; Chemical physics ; Cluster (spacecraft) ; Antiparallel (mathematics) ; Dipole ; Molecular dynamics ; Relaxation (psychology) ; Physics ; Coupling (piping) ; Nanoparticle ; Materials science ; Statistical physics ; Topology (electrical circuits) ; Nanotechnology ; Computer science ; Theoretical physics ; Quantum mechanics Surfactants and Colloidal Systems ; Material Dynamics and Properties ; Characterization and Applications of Magnetic Nanoparticles
Authors: Rafael Nunes | Diogo Vila Viçosa | Paulo J. Costa
Source: ChemRxiv (preprint, 2020-12-01)
Field: Chemistry — Spectroscopy

Halogen bonding: an underestimated player in membrane-ligand interactions Halogen bonds (XBs) are noncovalent interactions where halogen atoms act as electrophilic species interacting with Lewis bases. These interactions are relevant in biochemical systems being increasingly explored in drug discovery, mainly to moduate protein–ligand interactions. In this work, we report evidence for the existence of XB-mediated phospholipid–halogen recognition phenomena as our molecular dynamics simulations support the existence of favorable interactions between halobenzene derivatives and both phosphate or ester oxygen acceptors from model phospholipid bilayers. We also provide insights into the role of XBs in driving the permeation of halogenated small molecules across biological membranes. This represents a relevant molecular mechanism, previously overlooked, eventually determining the pharmacological or toxicological activity of halogenated compounds and hence with implications in drug discovery and development, a place where such species account for a significant part of the chemical space. Our data strongly suggests that, as the ubiquitous hydrogen bond, XBs should be accounted for in the development of membrane permeability models. Halogen bond ; Chemistry ; Membrane ; Hydrogen bond ; Electrophile ; Non-covalent interactions ; Halogen ; Drug discovery ; Computational chemistry ; Combinatorial chemistry ; Molecule ; Organic chemistry ; Alkyl ; Biochemistry Molecular Sensors and Ion Detection ; Crystallography and molecular interactions ; Computational Drug Discovery Methods
Authors: Iuliia Iermak | Oksana Degtjarik | Petra Havlíčková | Michal Kutý | Radka Chaloupková | Jiřı́ Damborský | Т.А. Прудникова | Ivana Kutá Smatanová
Source: Catalysts (article, 2020-12-23)
Field: Materials Science — Materials Chemistry

Description of Transport Tunnel in Haloalkane Dehalogenase Variant LinB D147C+L177C from Sphingobium japonicum The activity of enzymes with active sites buried inside their protein core highly depends on the efficient transport of substrates and products between the active site and the bulk solvent. The engineering of access tunnels in order to increase or decrease catalytic activity and specificity in a rational way is a challenging task. Here, we describe a combined experimental and computational approach to characterize the structural basis of altered activity in the haloalkane dehalogenase LinB D147C+L177C variant. While the overall protein fold is similar to the wild type enzyme and the other LinB variants, the access tunnels have been altered by introduced cysteines that were expected to form a disulfide bond. Surprisingly, the mutations have allowed several conformations of the amino acid chain in their vicinity, interfering with the structural analysis of the mutant by X-ray crystallography. The duration required for the growing of protein crystals changed from days to 1.5 years by introducing the substitutions. The haloalkane dehalogenase LinB D147C+L177C variant crystal structure was solved to 1.15 Å resolution, characterized and deposited to Protein Data Bank under PDB ID 6s06. Protein Data Bank (RCSB PDB) ; Chemistry ; Active site ; Protein structure ; Dehalogenase ; Stereochemistry ; Protein engineering ; Enzyme ; Crystallography ; Biochemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Hemoglobin structure and function
Authors: Wenbin Zhang | Liming Zhang | Dieter Pfoser | Liang Zhao
Source: arXiv (Cornell University) (preprint, 2020-10-14)
Field: Materials Science — Materials Chemistry

Disentangled Dynamic Graph Deep Generation Deep generative models for graphs have exhibited promising performance in ever-increasing domains such as design of molecules (i.e, graph of atoms) and structure prediction of proteins (i.e., graph of amino acids). Existing work typically focuses on static rather than dynamic graphs, which are actually very important in the applications such as protein folding, molecule reactions, and human mobility. Extending existing deep generative models from static to dynamic graphs is a challenging task, which requires to handle the factorization of static and dynamic characteristics as well as mutual interactions among node and edge patterns. Here, this paper proposes a novel framework of factorized deep generative models to achieve interpretable dynamic graph generation. Various generative models are proposed to characterize conditional independence among node, edge, static, and dynamic factors. Then, variational optimization strategies as well as dynamic graph decoders are proposed based on newly designed factorized variational autoencoders and recurrent graph deconvolutions. Extensive experiments on multiple datasets demonstrate the effectiveness of the proposed models. Computer science ; Generative grammar ; Graph ; Theoretical computer science ; Node (physics) ; Conditional independence ; Generative model ; Artificial intelligence Machine Learning in Materials Science ; Advanced Text Analysis Techniques ; Innovative Human-Technology Interaction
Authors: Sergio Giacomo Sammartano | Ivo Wevers | Giuseppe Bregliozzi | Paolo Chiggiato
Source: CERN Document Server (European Organization for Nuclear Research) (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Outgassing rates of PEEK, Kapton® and Vespel® foils The outgassing rates of PEEK, Vespel® and Kapton® foils as a function of time and thickness have been studied through a series of pump-down tests. Samples of at least five different thicknesses for each material, exposed to normal levels of moisture in the air (30-65% R.H.), were pumped in a dedicated setup. The pump down curves were fitted with a Fickian diffusion model. A discrepancy between the model and the experimental results was observed for extended pump down time. A new empirical model was proposed and applied with excellent results. The discrepancy could be due to micro-voids in the vitreous parts of the polymers as described by the dual model. Kapton ; Outgassing ; Peek ; Materials science ; Forensic engineering ; Composite material ; Physics ; Engineering ; Polyimide ; Astronomy Thermal and Kinetic Analysis
Authors: Binbo Jiang | Jincheng Dai | Jingyuan Sun | Jian Ye | Meijuan Chen | Guodong Han | Jingdai Wang | Jian Yang | Yongrong Yang
Source: Polymer Engineering and Science (article, 2020-06-13)
Field: Materials Science — Polymers and Plastics

Measurement of solubility and diffusion coefficients of ethylene in solid and molten <scp>low‐density polyethylene</scp> with different melt indices Abstract The diffusion behavior of ethylene in polyethylene is of great importance for the polymerization and degassing of polyethylene (PE) industry. Based on the gravimetric sorption and desorption measurement approach, an intelligent gravimetric analyzer is applied to obtain the solubility and diffusion coefficients of ethylene in solid low‐density PE (LDPE) with different melt indices at 30°C to 70°C, 0 to 4 atm and in molten LDPE at 160°C to 230°C, 0 to 4 atm, respectively. Results indicate that both the solubility and diffusion coefficients of ethylene in solid LDPE are smaller than those in molten LDPE, while the dissolution enthalpy and diffusion activation energy of ethylene in solid LDPE are higher. In addition, one‐ and two‐dimensional diffusion models are built and the effects of particle size, polymer properties, and operation conditions are systematically investigated on the diffusion behaviors of ethylene in solid and molten LDPE. Low-density polyethylene ; Materials science ; Solubility ; Polyethylene ; Diffusion ; Gravimetric analysis ; Dissolution ; Ethylene ; Desorption ; Chemical engineering ; Enthalpy ; Sorption ; Polymer chemistry ; Thermodynamics ; Composite material ; Organic chemistry ; Chemistry ; Adsorption Polymer Foaming and Composites ; Polymer crystallization and properties ; Injection Molding Process and Properties
Authors: Chetan Sharma | Nalin H. Maniya | Meghal A. Desai | Sanjaykumar R. Patel
Source: Silicon (article, 2020-03-31)
Field: Materials Science — Materials Chemistry

Loading and Controlled Release of Poorly Water-Soluble Drug Telmisartan from Porous Silicon Microparticles Telmisartan ; Materials science ; Porous silicon ; Sonication ; Diffusion ; Etching (microfabrication) ; Silicon ; Controlled release ; Chemical engineering ; Drug delivery ; Wafer ; Kinetics ; Porosity ; Nanotechnology ; Composite material ; Layer (electronics) ; Metallurgy Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Hitoshi Ishiwata | Hiroshi Watanabe | Shinya Hanashima | Takayuki Iwasaki | Mutsuko Hatano
Source: arXiv (Cornell University) (preprint, 2020-07-26)
Field: Materials Science — Materials Chemistry

Label-free phase change detection of lipid bilayers using nanoscale\n diamond magnetometry The NV center in a diamond is a quantum sensor with exceptional quality for\nhighly sensitive nanoscale analysis of NMR spectra and thermometry. In this\nstudy, we investigate nanoscale phase change detection of lipid bilayers\nutilizing ensemble-averaged nuclear spin detection from small volume ~ (6\nnm)$^{3}$, which was determined by the depth of the NV center. Analysis of\nnanoscale NMR signal confirm thickness of lipid bilayer to be 6.2 nm $\\pm$ 3.4\nnm with proton density of 65 proton/nm$^{3}$ verifying formation of lipid\nbilayer on top of diamond sample. Correlation spectroscopy from nanoscale\nvolume reveals quantum oscillation at 3.06 MHz corresponding to the Larmor\nfrequency of proton at an applied magnetic field of 71.8 mT. The result of the\ncorrelation spectroscopy was compared with the 2D molecular diffusion model\nconstructed by Monte Carlo simulation combined with results from molecular\ndynamics simulation. There is a change in diffusion constant from 1.5 $\\pm$\n0.25 nm$^{2}$/${\\mu}$s to 3.0 $\\pm$ 0.5 nm$^{2}$/${\\mu}$s when the temperature\nchanges from 26.5 $^\\circ$C to 36.0 $^\\circ$C. Our results demonstrate that\nsimultaneous observation of changes in translational diffusion and temperature\nis possible in label-free measurements using nanoscale diamond magnetometry.\nOur method paves the way for label-free imaging of cell membranes for\nunderstanding its phase composition and dynamics.\n Diamond ; Nanoscopic scale ; Materials science ; Proton ; Phase (matter) ; Analytical Chemistry (journal) ; Spectroscopy ; Magnetometer ; Lipid bilayer ; Nuclear magnetic resonance ; Diffusion ; Magnetic field ; Chemistry ; Nanotechnology ; Physics ; Membrane ; Thermodynamics Diamond and Carbon-based Materials Research ; Force Microscopy Techniques and Applications ; NMR spectroscopy and applications
Authors: Kelsa M. Benensky | Kurt A. Terrani | S.J. Zinkle
Source: Journal of the American Ceramic Society (article, 2020-05-12)
Field: Materials Science — Ceramics and Composites

Observed volatilization behavior of silicon carbide in flowing hydrogen above 2000 K Abstract The intrinsic compatibility of silicon carbide (SiC) and hydrogen (H 2 ) at high temperatures (2000‐2473 K) and pressure near one atmosphere was evaluated through a combination of thermodynamic calculations and hot hydrogen exposure testing. Thermodynamic calculations predict the decomposition of SiC in a hydrogen environment to form free silicon (Si) and free carbon (C). Free Si is predicted to vaporize from the surface as a volatile species, while free C may interact with H 2 to form the hydrocarbons CH 4 (T &lt; 2100 K) or C 2 H 2 (T &gt; 2100 K). Coupons of high purity chemical vapor deposition (CVD) β‐SiC were exposed to slowly flowing hydrogen at temperatures ranging between 2000 and 2473 K. SiC experienced active attack as the result of H 2 exposure, exhibiting linear weight loss kinetics and an Arrhenius dependence of weight loss on exposure temperature. The linear volatilization constant was experimentally evaluated to correspond with an activation energy of 370 ± 18 kJ/mol. Due to the dependence of observed corrosion rates on gas velocity, corrosion of SiC in flowing H 2 was determined to be governed by external mass transfer of volatile Si species through the boundary layer. Experimentally derived mass losses were in good agreement with mass losses predicted by a boundary layer limited gas diffusion model. Volatilisation ; Silicon carbide ; Hydrogen ; Chemical vapor deposition ; Activation energy ; Arrhenius equation ; Silicon ; Analytical Chemistry (journal) ; Chemistry ; Vaporization ; Partial pressure ; Mass transfer ; Thermodynamics ; Materials science ; Physical chemistry ; Metallurgy Advanced ceramic materials synthesis ; High-Temperature Coating Behaviors ; Semiconductor materials and devices