jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: John Kabuba
Source: MATEC Web of Conferences (article, 2021-01-01)
Field: Materials Science — Biomaterials

Neural Network for Modeling the Mechanical Properties of Gelatin-Cellulose Nanocrystals Hydrogel Membrane for Heavy Metal ions Removal from Wastewater The mechanical properties of Gelatin-cellulose nanocrystals hydrogel membrane were investigated for the removal of heavy metal ions from wastewater. The membrane was characterized using Scanning Electron Microscopy (SEM) and Fourier Transform Infrared Spectroscopy (FTIR) analysis. Neural Network (NN) model was developed to predict the mechanical properties such as Young’s modulus, tensile strength, and elongation. The NN predicted results are very close to the experimental results with R 2 = 0.99315. The predicted values were found to be in excellent agreement with the experimental data and the current model has a good learning precision and generalization. The results revealed that the developed model is very accurate. Fourier transform infrared spectroscopy ; Materials science ; Gelatin ; Membrane ; Ultimate tensile strength ; Cellulose ; Scanning electron microscope ; Metal ions in aqueous solution ; Chemical engineering ; Dynamic mechanical analysis ; Nanocrystal ; Elongation ; Composite material ; Wastewater ; Metal ; Polymer ; Nanotechnology ; Chemistry ; Metallurgy ; Waste management ; Organic chemistry Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Electrospun Nanofibers in Biomedical Applications
Authors: Ilya Korolev | Timur Firudinovich Aliev | Tetiana Orlova | Sviatlana A. Ulasevich | Michael Nosonovsky | Ekaterina V. Skorb
Source: arXiv (Cornell University) (preprint, 2021-12-30)
Field: Materials Science — Materials Chemistry

When bubbles are not spherical: artificial intelligence analysis of ultrasonic cavitation bubbles in solutions of varying concentrations Ultrasonic irradiation of liquids, such as water-alcohol solutions, results in cavitation or the formation of small bubbles. Cavitation bubbles are generated in real solutions without the use of optical traps making our system as close to real conditions as possible. Under the action of the ultrasound, bubbles can grow, oscillate, and eventually, they collapse or decompose. We apply the mathematical method of separation of motions to interpret the acoustic effect on the bubbles. While in most situations, the spherical shape of a bubble is the most energetically profitable as it minimizes the surface energy, when the acoustic frequency is in resonance with the natural frequency of the bubble, shapes with the dihedral symmetry emerge. Some of these resonance shapes turn unstable, so the bubble decomposes. It turns out that bubbles in the solutions of different concentrations (with different surface energies and densities) attain different evolution paths. While it is difficult to obtain a deterministic description of how the solution concentration affects bubble dynamics, it is possible to separate images with different concentrations by applying the Artificial Neural Network (ANN) algorithm. An ANN was trained to detect the concentration of alcohol in a water solution based on the bubble images. This indicates that Artificial Intelligence (AI) methods can complement deterministic analysis in non-equilibrium, near-unstable situations. Bubble ; Cavitation ; Ultrasonic sensor ; Mechanics ; Sonoluminescence ; Acoustics ; Resonance (particle physics) ; Particle (ecology) ; Materials science ; Classical mechanics ; Biological system ; Physics ; Geology Ultrasound and Cavitation Phenomena
Authors: Mitra L. Taheri | James L. Hart | Cassandra Pate
Source: Microscopy and Microanalysis (article, 2021-07-30)
Field: Materials Science — Materials Chemistry

Intelligent Microscopy: A Path Toward Tailored Materials at the Atomic Scale 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. Path (computing) ; Atomic units ; Scale (ratio) ; Content (measure theory) ; Materials science ; Action (physics) ; Microscopy ; Computer science ; Nanotechnology ; Optics ; Physics ; Mathematics ; Computer network MXene and MAX Phase Materials ; Electronic and Structural Properties of Oxides ; Ferroelectric and Negative Capacitance Devices
Authors: Nicholas Stiles Wilkins | James A. Sawada | Arvind Rajendran
Source: ChemRxiv (preprint, 2021-05-04)
Field: Chemistry — Inorganic Chemistry

Diffusion of CH4 and N2 in Barium-Exchanged Reduced Pore Zorite (Ba-RPZ) and Zeolite 4A &lt;pre&gt;&lt;p&gt;Barium-exchanged reduced pore zorite (Ba-RPZ) is a titanosilicate molecular sieve that is able to separate CH4 from N2 based on their relative molecular sizes. A detailed study of N2 and CH4 adsorption equilibrium and diffusion on Ba-RPZ was completed using low and high-pressure volumetry. Adsorption equilibrium data for Ba-RPZ from limiting vacuum to 1.2 bar were measured at 30, 40, and 50° C for CH4 and at 30, 50, and 70° C for N2. Constant volume uptake experiments were conducted to estimate the diffusivities of CH4 at 30, 40, and 50° C and N2 -20, -10, and 0° C. Similar experiments were carried out with zeolite 4A to validate the methods used in this study. On the one hand, the transport of N2 in Ba-RPZ was found to be controlled by diffusion in the micropores. On the other hand, the transport of CH4 in Ba-RPZ was described by a dual-resistance model, including a barrier resistance and micropore diffusional resistance. Both the barrier and micropore diffusion coefficients demonstrated concentration dependence. While the micropore diffusion constant followed Darken's relationship, the barrier resistance did not. A concentration-dependent dual-resistance diffusion model for methane was constructed and validated using experimental data across a range of pressures and temperatures. The concentration-dependent dual-resistance model was able to describe the complex diffusion behaviour methane displays as it progressed from the dual-resistance controlled region to the micropore-controlled region of the isotherm. The calculated CH4/N2 kinetic selectivity of Ba-RPZ was shown to be significantly larger than the current benchmark material for CH4/N2 separation.&lt;/p&gt;&lt;/pre&gt; Microporous material ; Diffusion ; Zeolite ; Molecular sieve ; Methane ; Analytical Chemistry (journal) ; Materials science ; Adsorption ; Thermodynamics ; Volume (thermodynamics) ; Chemistry ; Bar (unit) ; Barium ; Physical chemistry ; Inorganic chemistry ; Chromatography ; Composite material ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Catalysts for Methane Reforming ; Mesoporous Materials and Catalysis
Authors: Gökçe Mehmet Gençer | Coşkun Yolcu | Fatih KAHRAMAN | Melih Belevi
Source: DergiPark (Istanbul University) (article, 2021-12-08)
Field: Materials Science — Materials Chemistry

Comparison Of The Effects Of Ultrasonic Impact Treatment And Age Hardening On Wear Resistance Of SiCp/A356 Composite In the study, 10 wt.% SiC reinforced aluminum matrix composite plates fabricated by stir casting method were T6 heat treated by using two different artificial aging times as 2 and 5 hours. Furthermore, post-casting ultrasonic impact treatment was applied to the other obtained composite plate. The changes in the microstructures and hardness values and slurry wear behaviors of the composite plates which A356 alloy was used as matrix material were investigated. According to the results, the applied heat treatment and ultrasonic impact treatment improved the slurry abrasive wear resistances of the SiC reinforced A356 composite. However, during the composite fabrication process, in the condition of micro discontinuity formation due to the reinforcements; it was observed that the wear resistance ensured by ceramic reinforcements can be adversely affected again by reinforcements. Materials science ; Composite number ; Ultrasonic sensor ; Hardening (computing) ; Wear resistance ; Composite material ; Metallurgy ; Medicine Metal Alloys Wear and Properties ; Tribology and Wear Analysis ; Aluminum Alloys Composites Properties
Authors: M R Devaraj | Joel Hemanth
Source:  (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Effect of Cooling Rate on Mechanical Properties of ASTM Grade Steel The objective of the present research is to produce cryogenically treated low carbon low alloy steel which has extreme properties for that composition like high tensile strength, high hardness and wear resistance. The cryogenic treatment is given to steel during solidification, which intro-duces sev Materials science ; Ultimate tensile strength ; Metallurgy ; Cryogenic treatment ; Alloy ; Wear resistance ; Carbon steel ; Composite material ; Microstructure ; Corrosion Metal Alloys Wear and Properties ; Metallurgy and Material Forming ; Microstructure and Mechanical Properties of Steels
Authors: Stefan Anlauf
Source:  (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

New approaches for security based on the properties of nanodiamonds The study has been performed to exhibit the magnetic properties of the hydrogenated nanodimond with nitrogen defect. The results obtained allows us to gain evidence that viruses-sensor employing nanodiamond with paramagnetic centre could be created. The Beckeâs three-parameter hybrid functional, applying the non-local correlation provided by Lee, Yang, and Parr method with the 6-31G basis was approached. We found that the above compound substituted by banzoic acid possesses unpaired electrons and their magnetic properties are electric field depended. The possibility to create a biosensor employing nanodiamond with paramagnetic centre is foreseen. Nanodiamond ; Paramagnetism ; Unpaired electron ; Nitrogen ; Materials science ; Magnetic field ; Biosensor ; Nanotechnology ; Condensed matter physics ; Chemical physics ; Nuclear magnetic resonance ; Chemistry ; Electron paramagnetic resonance ; Physics ; Diamond ; Quantum mechanics ; Organic chemistry Carbon Nanotubes in Composites ; Diamond and Carbon-based Materials Research ; Mechanical and Optical Resonators
Authors: Yaroslav Kosmatskiy | Nikolai Fokin | K. Yu. Yakovleva | V. V. Nikolenko | Б. В. Баричко | S.K. Zakharov
Source: TECNICA ITALIANA-Italian Journal of Engineering Science (article, 2021-03-31)
Field: Materials Science — General Materials Science

Stress-Strain Behavior – Deformation Degree Relationship Investigation of Alloy CrNi60WTi The article presents the results of a research of the dependence of the mechanical properties of the CrNi60WTi alloy on the degree of cold deformation. As part of the study, five samples were taken from a pipe with an outer diameter of 89.0 mm and a wall thickness of 11.0 mm. The samples were cold-deformed to varying degrees and static tensile tests were performed on an SSI MTSInsight tensile testing machine. Based on the test results, the dependences of the mechanical properties on the degree of cold deformation were calculated. Deformation (meteorology) ; Materials science ; Ultimate tensile strength ; Degree (music) ; Tensile testing ; Alloy ; Composite material ; Strain (injury) ; Stress–strain curve ; Stress (linguistics) ; Tensile strain ; Physics Material Properties and Applications ; Metallurgy and Material Forming ; Material Properties and Failure Mechanisms
Authors: Bauyrzhan D. Jakiyayev | Ж.Н. Молдамуратов | Gulsara M. Bayaliyeva | Bolat U. Ussenbayev | Zhandos E. Yeskermessov
Source: Periodicals of Engineering and Natural Sciences (PEN) (article, 2021-07-31)
Field: Materials Science — Materials Chemistry

Study of local erosion and development of effective structures of transverse bank protection structures Protection of coasts from erosion and the associated landslide destruction of coastal territories is a pressing socio-economic and environmental issue that hinders the development of recreational and other resources of the coastal strip of the Republic of Kazakhstan. The use of modern computational systems provides the new possibilities for designing engineering structures for bank protection, which allows simulating the stress-strain state of the "foundation– protective structure" system in a wide range of loads, both at the construction and at the operation stage. The scientific novelty is conditioned by the fact that this study investigates the processes of bank erosion and the hydraulic bank protection structures on rivers of the foothill zones. For this purpose, it is necessary, first of all, to conduct a number of experiments to identify the effect of river abrasion on the stability of the territory, especiallyin the foothill zones, where landslides are widespread. Such areas consist mainly of loessial soils, which, due to moisture, on the one hand, and the impactof rivers on the other, cause the deformation of the soil mass and bank slough, which indicates insufficient knowledge of this issue and the need to take preventive measures to ensure the stability of the territory. The practical significance of the study is determined by the fact that the findings can be used to improve bank protection structures during construction work on rivers in foothill zones. Transverse plane ; Erosion ; Bank erosion ; Business ; Forensic engineering ; Geology ; Engineering ; Structural engineering ; Geomorphology Structural mechanics and materials
Authors: Yiheng Wang | Zhe Wen | Kun Sun | Yanhong Xu | Jinhua Wei
Source: Research Square (preprint, 2021-01-13)
Field: Chemistry — Analytical Chemistry

Prediction of Needle Chlorophyll Model with Different Leaf Ages Based on BP Neural Network and PLSR Abstract BackgroundTo explore the changes of chlorophyll content in needles of different leaf ages of Picea koraiensis Nakai of different specifications, the study compared the prediction accuracy changes of chlorophyll in needles of Picea koraiensis Nakai by two modeling methods: the BP neural network and partial least squares regression (PLSR) methods. The effects of different spectral pre-processing and characteristic band selection methods on the performance accuracy of the model were tested, and the optimal combination model was selected to predict forest growth status and community structure productivity through the physiological and biochemical characteristics of needles at different leaf ages. Results1) the spectral pre-processing method could avoid systematic errors and eliminate background values; 2) the accuracy of the needle chlorophyll fitting model with different leaf ages was much higher than that of mixed needle chlorophyll model, verifying that needle chlorophyll with different leaf ages could better estimate the annual growth and examine the growth status of Picea koraiensis Nakai; 3) the accuracy of the BP neural network model was significantly higher than that of the PLSR model, with its R 2 above 0.95, and the validation set’s R 2 above 0.86; and 4) the fitting accuracy of different leaf age needle chlorophyll models of the spectral pre-processing model, variable selection model, PLSR model and BP neural network: triennial needles &gt; annual and biennial needles. ConclusionsThe BP neural network method was more accurate than the PLSR method in predicting pigment content model. In the process of model fitting, it was found that the pigment model fitted by fine classification of needles improves the accuracy of the model, which provides the basis and theoretical support for the establishment of the model by combining remote sensing technology with stoichiometry methods in the future. Artificial neural network ; Computer science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Leaf Properties and Growth Measurement
Authors: Braxton Lowers | Adam V. Reed
Source: Journal of International Crisis and Risk Communication Research (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

13C Chemical Shift Concentration Dependence of Phenol, Anisole, and Their Sulfur Analogs as a Probe into Anomalous Reactivity in Electrophilic Aromatic Substitution Reactions The 13C chemical shift concentration dependence of phenol, anisole, thiophenol, and thioanisole in CDCl3 was acquired and analyzed over various concentration ranges and reported with the intention of observing the effect of hydrogen bonding on the electron density around aromatic nuclei. Of the para carbon chemical shift concentration dependences observed, phenol exhibited the most significant concentration dependence. Attempts were made to determine the functions describing concentration dependence of the 13C chemical shifts observed. Notably, CDCl3 was found to exhibit relatively nonlinear concentration dependence in the same range as the compounds observed, suggesting that trace impurity and solvent peaks are not reliable references for the identification of absolute chemical shifts at an accuracy greater than ± 0.15 ppm for the concentration range 1.0 – 7.0 molal. Anisole ; Electrophilic aromatic substitution ; Chemistry ; Reactivity (psychology) ; Phenol ; Electrophilic substitution ; Sulfur ; Electrophile ; Substitution reaction ; Organic chemistry ; Computational chemistry ; Photochemistry ; Medicinal chemistry ; Catalysis Chemical Reaction Mechanisms ; Chemical Reactions and Isotopes ; Inorganic and Organometallic Chemistry
Authors: Azzam Alwan | Rémi Cogranne | Pierre Beauseroy | Edith Grall‐Maës | Nicolas Belloy | Laurent Debelle | Stéphanie Baud | Manuel Dauchez | Sébastien Almagro
Source: IEEE Access (article, 2021-01-01)
Field: Chemistry — Spectroscopy

A Fully Automatic and Efficient Methodology for Peptide Activity Identification Using Their 3D Conformations Over the past decades, the understanding of peptides and proteins biological functions has been an active research topic. Latest research works in this field have suggested that protein conformations may be a key feature for gaining insights into protein biological functions. However, analyzing small and highly flexible protein chunks, namely oligopeptides made of a handful of amino acids, remains challenging because of their dynamics and wide range of conformations. In this paper, a statistical methodology based on unsupervised statistical learning is proposed for analyzing 3D conformations small and highly flexible elastin-derived peptides. The goal of this study is twofold: first, is it aimed at identifying the most frequent conformations of each peptide and to study their stability. Second, and most important, it is aimed at comparing main conformations of different elastin-derived peptides to identify the “signature” than can be linked to a biological activity. The main strength of the present work is to propose a method for confirmation recognition that is not affected by peptide rotations or translations and, hence, avoids the use of the complex superposition methods. In addition, the proposed approach uses Kernel PCA to eliminate atypical peptide conformations. Due to the instability of those peptides, removing outliers is crucial since they may dramatically impact clustering results. To extract the most frequent conformations, we propose to use a hierarchical clustering method. Eventually, a peptide activity detector is defined based on comparison of main conformation found in different peptides. The main interests of the proposed method are twofold: first, it is fully automatic method, second, it does not require any additional information or expertise and, third, it can identify conformations accurately that make peptides enabling a given biological activity. Experimental results on a large dataset of peptides conformations highlight the relevance and efficiency of the proposed method. Computer science ; Cluster analysis ; Peptide ; Artificial intelligence ; Computational biology ; Biological system ; Chemistry ; Biochemistry ; Biology Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; Protein Structure and Dynamics
Authors: Weny J.A. Musa | Nurhayati Bialangi | Diky Kurniawan | M Amrin Sunardi | Ninik Triayu susparini | Sriwijayanti Sriwijayanti | Boima Situmeang
Source: Jurnal Pendidikan Kimia (article, 2021-12-08)
Field: Chemistry — Organic Chemistry

Methanol extract from kesambi (Schleichera oleosa (L.) oken) stem bark as a natural antioxidant to increase crude palm oil (CPO) quality The content of active compounds in methanol extract of kesambi stem bark (Scheleicera oleosa) is known to have good antioxidant activity. Methanol extract of kesambi stem bark contain flavonoid and fenolic compounds. The purpose of this study was to evaluate the methanol extract of kesambi in inhibiting the oxidation of crude palm oil (CPO). In this study, the extraction of kesambi stem bark was carried out with methanol solvent. Antioxidant activity test of methanol extract of kesambi using the DPPH method. The parameters observed were free fatty acids (FFA) values, acids value, and DOBI (Deterioration of Bleachability Index). The used concentration of natural antioxidant were 200; 400; 600; 800 and 1000 ppm. Based on the results of this study, the natural antioxidant of methanol extract of Kesambi stem bark (Schleichera oleosa) can reduce levels of free fatty acid numbers, acid value, and DOBI value. Actioxidant activity methanol extract of kesambi stem bark shown IC50 42.092 ppm. The lowest FFA levels and acid numbers were obtained from samples with addition of 1000 ppm natural antioxidants with free fatty acid (4.1%), acid value (7.7 mg KOH/g) while the DOBI value increased to 1.331. Furthermore, FFA value meets the CPO quality standard, according to SNI-01-2901-2006. DPPH ; Chemistry ; Methanol ; Antioxidant ; Flavonoid ; Bark (sound) ; Food science ; Acid value ; Oleic acid ; Traditional medicine ; Solvent ; Fatty acid ; Organic chemistry ; Biochemistry ; Biology ; Medicine Edible Oils Quality and Analysis ; Phytochemicals and Antioxidant Activities ; Biodiesel Production and Applications
Authors: James M. Brown | Robert J. Lang | Tao Zeng
Source: ChemRxiv (preprint, 2021-05-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Unified Hamiltonian Formalism of Jahn-Teller and Pseudo-Jahn-Teller Problems in Axial Symmetries A formalism for expansions of all Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in all axial symmetries is presented. The formalism provides Hamiltonian expansions up to arbitrarily high order and including an arbitrary number of vibra?tional modes, which are of arbitrary types. It consists of three equations and two tables. The formalism is user-friendly since it can be used without understanding its derivation. An example of E00 3 ⊗ e 0 1 Jahn-Teller interaction of cycloheptatrienyl cation is used to demonstrate the correctness of the formalism. A Python program is devel?oped to automate the generation of Hamiltonian expansions for all axial Jahn-Teller and pseodo-Jahn-Teller problems, , and interface the expansions to quantum dynamics simulation program. This is the first unified Hamiltonian formalism for axial Jahn?Teller and pseudo-Jahn-Teller problems. And it is the only one. Jahn–Teller effect ; Hamiltonian (control theory) ; Formalism (music) ; Homogeneous space ; Physics ; Mathematical physics ; Covariant Hamiltonian field theory ; Quantum mechanics ; Classical mechanics ; Theoretical physics ; Mathematics ; Hamiltonian system ; Geometry ; Ion Crystal Structures and Properties ; Synthesis and characterization of novel inorganic/organometallic compounds ; Advanced Physical and Chemical Molecular Interactions
Authors: Steven R. Spurgeon
Source: Microscopy and Microanalysis (article, 2021-07-30)
Field: Materials Science — Materials Chemistry

Reimagining the Data-Driven Microscopy Paradigm 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. Microscopy ; Action (physics) ; Content (measure theory) ; Computer science ; Nanotechnology ; Materials science ; Optics ; Physics ; Mathematics Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Cell Image Analysis Techniques