jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Віктор Аулін | V. Kropivny | Olexandr Kuzyk | O. Lyashuk | M. Bosyi | Yuriy Vovk | Alena Kropivna | Maxim Sokol | A. Senyk | L. Slobodyan
Source: Tribology in Industry (article, 2021-11-30)
Field: Materials Science — General Materials Science

The Influence of Titanium as a Desferoidizing Element on the Stability of Production of Magnesium Cast Irons with Compacted Graphite The thermodynamic calculations and the obtained dependence of the Gibbs energy of the reactions of formation of titanium oxide, titanium sulfide, titanium nitride and titanium carbide in the melt of magnesium cast iron on their concentrations and melt temperature have been presented in the article. It has been shown that titanium, regardless of the concentration in melt, will primarily perform a deoxidizing effect, interacting with the oxygen. The lower negative values of the Gibbs energies are characterized by the reactions of the interaction of titanium with sulfur, at a concentration of the latter 0.01%, which indicates a decrease in the probability of such reaction occurrence. From a thermodynamic point of view, the reactions of titanium nitride and carbide formation are less probable. The values of the Gibbs energy of the interaction reaction of titanium depend to a large extent on the melt temperature. It has been found that for a more complete realization of the desulfurizing properties of titanium, it is advisable to enter the composition of cast iron during melting and overheating, when the melt temperature reaches maximum values. The optimal conditions for obtaining magnesium cast irons with compacted graphite has been determined. It has been found that the addition of titanium to magnesium cast iron, as a desferoidizing element containing 0.035% S, has a positive effect on stabilizing the formation of compacted graphite. Graphite ; Metallurgy ; Materials science ; Cast iron ; Magnesium ; Titanium Material Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Maksym Fizer | Mikhailo Slivka | Oksana Fizer | D Kim | E Vershinina | V Sharutin | I Danyliuk | R Vas'kevich | A Vas'kevich | E Rusanov | M Vovk | Y Volkova | E Averina | D Vasilenko | K Sedenkova | Y Grishin | P Bruheim | T Kuznetsova | N Zefirov | A Peilleron | L Grayfer | T Cariou | K | M Fizer | M Slivka | V Lendel | A Turov | S Khripak | R Vilkov | R Usenko | S Ernst | S Jelonek | J Sieler | K Schulze | H Altland | P Graham | F Neese | F Wennmohs | U Becker | C Riplinger | Y.-S Lin | G.-D Li | S.-P Mao | J.-D Chai | K Baumgartner | M Hoffmann | F Rominger | S Elbert | A Dreuw | M Mastalerz | Dakota Folmsbee | Geoffrey Hutchison | X Deraet | T Woller | R Van Lommel | F De Proft | G Verniest | M Alonso | J Kussmann | H Laqua | C Ochsenfeld | W Dou | M Chen | T Takeshita | R Baer | D Neuhauser | E Rabani | P Lin | X Ren | L He | A Hansen | R Shirazi | D Pantazis | T Maier | Y Ikabata | H Nakai | W Humphrey | A Dalke | K Schulten | T Goddard | C Huang
Source: Biointerface Research in Applied Chemistry (article, 2021-04-20)
Field: Chemistry — Organic Chemistry

Selective Bromocyclization of 5-Amino-4-Alkenyl-1,2,4-Triazole-3-Thione Here, we present a study on the regioselectivity cyclization of 5-amino-4-alkenyl-1,2,4-triazole-3-thiones. The presence of various nucleophilic centers causes the possibility of cyclization of an alkenyl fragment on different heteroatoms and the formation of a few alternative structures. Elemental bromine was utilized as an electrophilic agent, and two 6-(bromomethyl)-6-R-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-amine hydrobromide salts were obtained as the only products when taking reaction in chloroform, acetic acid, or acetonitrile. The 1H and 13C APT NMR spectra analysis proved the formation of the 1,3-thiazolinium ring upon cyclization reaction. DFT calculations at the ωB97X-D3/6-311G(d,p) level of theory were utilized to analyze molecular electrostatic potential, electron localization function, and Hirshfeld atomic partial charges the intermediate bromonium cation. These theoretical calculations explain the experimentally observed regioselectivity. Regioselectivity ; Chemistry ; Heteroatom ; Acetonitrile ; Electrophile ; Nucleophile ; Medicinal chemistry ; Acetic acid ; Ring (chemistry) ; Bromine ; Computational chemistry ; Stereochemistry ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Duan Luo | Liuxiang Yang | Hongxian Xie | Srilok Srinivasan | Jinshou Tian | Subramanian K. R. S. Sankaranarayanan | Ilke Arslan | Wenge Yang | Ho‐kwang Mao | Jianguo Wen
Source: arXiv (Cornell University) (preprint, 2021-11-26)
Field: Materials Science — Materials Chemistry

Atomistic Evidence of Nucleation Mechanism for the Direct Graphite-to-Diamond Transformation The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages of the conversion, the intermediate phases, and their transformation pathways. Here, we successfully recover samples at early conversion stage by tuning high-pressure/high-temperature conditions and reveal direct evidence supporting the nucleation-growth mechanism. Atomistic observations show that intermediate orthorhombic graphite phase mediates the growth of diamond nuclei. Furthermore, we observe that quenchable orthorhombic and rhombohedra graphite are stabilized in buckled graphite at lower temperatures. These intermediate phases are further converted into hexagonal and cubic diamond at higher temperatures following energetically favorable pathways in the order: graphite -&gt; orthorhombic graphite -&gt; hexagonal diamond, graphite -&gt; orthorhombic graphite -&gt; cubic diamond, graphite -&gt; rhombohedra graphite -&gt; cubic diamond. These results significantly improve our understanding of the transformation mechanism, enabling the synthesis of different high-quality forms of diamond from graphite. Graphite ; Diamond ; Orthorhombic crystal system ; Nucleation ; Materials science ; Phase (matter) ; Chemical engineering ; Crystallography ; Chemical physics ; Thermodynamics ; Metallurgy ; Crystal structure ; Chemistry ; Organic chemistry ; Physics Diamond and Carbon-based Materials Research ; Advanced materials and composites ; High-pressure geophysics and materials
Authors: R. N. Plotnikova
Source: Proceedings of the Voronezh State University of Engineering Technologies (article, 2021-12-14)
Field: Materials Science — Polymers and Plastics

Disadvantageous phthalates from production waste as the basis for the synthesis of plasticizer-antipyrin The possibility of using unsaturated phthalates obtained by the esterification of phthalic anhydride with distillation residues of butyl alcohols as a basis for the synthesis of a bromine-containing plasticizer-fire retardant was evaluated. prene, polyvinyl chloride, and polyvinyl acetate. Instability of the content of unsaturated esters of phthalic acid in the test object was noted with the most probable range of fluctuations in iodine number, ranging from 24.4 to 44.4. A direct dependence of the indicated variation limits on the content of 2-ethylhexene-3-ol-1 in the distillation residue of butanol in the amount of 9.0-17.5% and 2-ethylhexen-2-ol in the amount of 35-43% was established. The ratio of unsaturated esters of 2-ethylhexyl-2-ethylhexene-3-phthalate and 2-ethylhexyl-2-ethylhexene-2-phthalate in an unsaturated plasticizer is 1: 2 ÷ 5. It has been shown that with a shortage in production of a brominated plasticizer with a low bromine content, its required amount can be obtained by diluting a brominated plasticizer with a high bromine content. Dioctyl phthalate and the investigated unsaturated plasticizer were proposed as diluents. It is noted that with incomplete bromination of an unsaturated base, unsaturated esters do not adversely affect the quality of the compositions, make the bromine-containing system more reactive, which leads to additional crosslinking of polymer molecules and an increase in the strength of the composition. It is shown that the modification of an unsaturated plasticizer by bromination will make it possible to obtain a triple effect of inhibition of the combustion process due to the elimination of hydrogen bromide from brominated ethers, an increase in the duration of its elimination and the ability of unsaturated ethers to react with active radicals released during thermal decomposition and combustion of polymer compositions. Plasticizer ; Phthalate ; Chemistry ; Bromine ; Phthalic acid ; Organic chemistry ; Phthalic anhydride ; Halogenation ; Polymer chemistry ; Catalysis Flame retardant materials and properties ; Environmental and Industrial Safety ; Toxic Organic Pollutants Impact
Authors: Chen Chen | Heng Liu | Qinglin Lai | Xiaoyu Mao | Jun Fu | Zhaoming Fu | Hualing Zeng
Source: Research Square (preprint, 2021-11-04)
Field: Materials Science — Materials Chemistry

Large-scale Domain Engineering in Two-Dimensional Ferroelectric CuInP2S6 via Giant Flexoelectric Effect Ferroelectricity ; Flexoelectricity ; Condensed matter physics ; Materials science ; Polarization (electrochemistry) ; van der Waals force ; Electric field ; Strain engineering ; Nanoscopic scale ; Hysteresis ; Domain engineering ; Nanotechnology ; Engineering physics ; Optoelectronics ; Physics ; Silicon ; Chemistry ; Dielectric ; Computer science Nonlocal and gradient elasticity in micro/nano structures ; Acoustic Wave Resonator Technologies ; Ferroelectric and Piezoelectric Materials
Authors: Francisco Chinesta | Elías Cueto | Benjamin Klusemann
Source: Materials (article, 2021-08-06)
Field: Materials Science — Materials Chemistry

Empowering Materials Processing and Performance from Data and AI Third millennium engineering is addressing new challenges in materials sciences and engineering [...]. Materials processing ; Engineering ; Nanotechnology ; Computer science ; Materials science ; Data science ; Engineering management ; Manufacturing engineering Machine Learning in Materials Science ; Mineral Processing and Grinding ; Advanced Materials Characterization Techniques
Authors: Mohd Shahrul Nizam Salleh | Sangetha Cheladorai | Roshafima Rasit Ali | Kamyar Shameli | Zatil Izzah Ahmad Tarmizi | Justin Chan Zhe
Source: Journal of Research in Nanoscience and Nanotechnology (article, 2021-05-13)
Field: Materials Science — Materials Chemistry

Microwave Irradiation Assisted Synthesis of Silver Nanoparticles using Pullulan as Reducing Agent and Its Antibacterial Activity In this studies, synthesis of silver nanoparticles (Ag-NPs) on pullulan-based biofilm was achieved by microwave irradiation technique. Synthesis of Ag-NPs was achieved using pullulan as both a reducing and stabilizing agent. The effect of different microwave irradiation duration on pullulan and silver nitrate in synthesis of silver nanoparticles (Ag-NPs) was investigated. The synthesized Ag-NPs/PL were first screened and identified using surface plasmon peaks of UV–Vis spectroscopy. The research results indicated that the surface plasmon resonance peaks were observed between 400–414 nm wavelengths in UV-VIS spectroscopy studies. From Fourier-transform infrared spectroscopy (FTIR) spectra, stretching vibrations of hydroxyl (OH), carbonyl (C=O) and C=C stretches exhibits the reduction and stabilization of Ag-NPs. Further, five characteristic peaks Ag(111), Ag(200), Ag(210), Ag(220) and Ag(311) confirmed the presence of elemental silver and the crystalline structure of silver nanoparticles from X-ray Diffraction analysis. Biofilms were produced by mixing the synthesized Pulullan-Ag-NPs with polyvinyl alcohol. The AgNP/PL were applied for the antimicrobial activity against Bacillus subtilis and found to have high antibacterial activity. In addition, the clear zones of inhibition was found at 11 mm to 16 mm against Bacillus Subtillis. The experimental results demonstrated that pullulan could be used as reducing and stabilizing agent for formation of Ag-NPs. Pullulan ; Silver nanoparticle ; Silver nitrate ; Fourier transform infrared spectroscopy ; Surface plasmon resonance ; Nuclear chemistry ; Reducing agent ; Antibacterial activity ; Nanoparticle ; Materials science ; Chemistry ; Spectroscopy ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Polysaccharide ; Bacteria Nanoparticles: synthesis and applications
Authors: Quinn Dickinson | Jesse G. Meyer
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-03-05)
Field: Chemistry — Spectroscopy

Positional SHAP (PoSHAP) for Interpretation of Machine Learning Models Trained from Biological Sequences Abstract Machine learning with multi-layered artificial neural networks, also known as “deep learning,” is effective for making biological predictions. However, model interpretation is challenging, especially for sequential input data used with recurrent neural network architectures. Here, we introduce a framework called “Positional SHAP” (PoSHAP) to interpret models trained from biological sequences by utilizing SHapely Additive exPlanations (SHAP) to generate positional model interpretations. We demonstrate this using three long short-term memory (LSTM) regression models that predict peptide properties, including binding affinity to major histocompatibility complexes (MHC), and collisional cross section (CCS) measured by ion mobility spectrometry. Interpretation of these models with PoSHAP reproduced MHC class I (rhesus macaque Mamu-A1*001 and human A*11:01) peptide binding motifs, reflected known properties of peptide CCS, and provided new insights into interpositional dependencies of amino acid interactions. PoSHAP should have widespread utility for interpreting a variety of models trained from biological sequences. Interpretation (philosophy) ; Artificial intelligence ; Computer science ; Artificial neural network ; Class (philosophy) ; Machine learning ; Deep learning ; Computational biology ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; RNA and protein synthesis mechanisms
Authors: Sanjib Paul | Harish Vashisth
Source: Frontiers in Physics (article, 2021-10-19)
Field: Materials Science — Materials Chemistry

Self-Assembly of Porous Structures From a Binary Mixture of Lobed Patchy Particles We report simulation studies on the self-assembly of a binary mixture of snowman and dumbbell shaped lobed particles. Depending on the lobe size and temperature, different types of self-assembled structures (random aggregates, spherical aggregates, liquid droplets, amorphous wire-like structures, amorphous ring structures, crystalline structures) are observed. At lower temperatures, heterogeneous structures are formed for lobed particles of both shapes. At higher temperatures, homogeneous self-assembled structures are formed mainly by the dumbbell shaped particles, while the snowman shaped particles remain in a dissociated state. We also investigated the porosities of self-assembled structures. The pore diameters in self-assemblies increased with an increase in temperature for a given lobe size. The particles having smaller lobes produced structures with larger pores than the particles having larger lobes. We further investigated the effect of σ , a parameter in the surface-shifted Lennard-Jones potential, on the self-assembled morphologies and their porosities. The self-assembled structures formed at a higher σ value are found to produce larger pores than those at a lower σ . Amorphous solid ; Materials science ; Self-assembly ; Dumbbell ; Porosity ; Chemical physics ; Homogeneous ; Particle (ecology) ; Nanotechnology ; Crystallography ; Chemical engineering ; Composite material ; Chemistry ; Thermodynamics Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Surfactants and Colloidal Systems
Authors: Alice J. Gillen | Benjamin Lambert | Alessandra Antonucci | Daniel Molina Romero | Ardemis A. Boghossian
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-02-21)
Field: Materials Science — Materials Chemistry

Modulating the properties of DNA-SWCNT sensors using chemically modified DNA Abstract Properties of SWCNT-based sensors such as brightness and detection capabilities strongly depend on the characteristics of the wrapping used to suspend the nanotubes. In this study, we explore ways to modify the properties of DNA-SWCNT sensors by using chemically modified DNA sequences, with the aim of creating sensors more suitable for use in in vivo and in vitro applications. We show that both the fluorescence intensity and sensor reactivity are strongly impacted not only by the chemical modification of the DNA but also by the method of preparation. In the absence of modifications, the sensors prepared using MeOH-assisted surfactant exchange exhibited higher overall fluorescence compared to those prepared by direct sonication. However, we demonstrate that the incorporation of chemical modifications in the DNA sequence could be used to enhance the fluorescence intensity of sonicated samples. We attribute these improvements to both a change in dispersion efficiency as well as to a change in SWCNT chirality distribution. Furthermore, despite their higher intensities, the response capabilities of sensors prepared by MeOH-assisted surfactant exchange were shown to be significantly reduced compared to their sonicated counterparts. Sonicated sensors exhibited a globally higher turn-on response towards dopamine compared to the exchanged samples, with modified samples retaining their relative intensity enhancement. As the increases in fluorescence intensity were achieved without needing to alter the base sequence of the DNA wrapping or to add any exogenous compounds, these modifications can - in theory - be applied to nearly any DNA sequence to increase the brightness and penetration depths of a variety of DNA-SWCNT sensors without affecting biocompatibility or reducing the near-limitless sequence space available. This makes these sensors an attractive alternative for dopamine sensing in vitro and in vivo by enabling significantly higher penetration depths and shorter laser exposure times. Sonication ; DNA ; Fluorescence ; Brightness ; Nanotechnology ; Pulmonary surfactant ; Materials science ; Penetration (warfare) ; Biophysics ; Chemistry ; Chemical engineering ; Analytical Chemistry (journal) ; Chromatography ; Biochemistry ; Biology Carbon Nanotubes in Composites ; Molecular Junctions and Nanostructures ; Nanowire Synthesis and Applications
Authors: А.К. Тлеулесов | М. М. Suyundikov | Zh.K. Shomanova | Mukhammadali Akramov | N.M. Suiindik
Source: NEWS of National Academy of Sciences of the Republic of Kazakhstan (article, 2021-08-21)
Field: Materials Science — General Materials Science

ASSESSMENT OF QUALITATIVE AND QUANTITATIVE ELEMENTAL COMPOSITION OF WASTE IN THE TERRITORY OF SLUDGE COLLECTOR OF PAVLODAR ALUMINIUM PLANT , , , , , .. , (, ) H = 4 : ( ), - , , , .. (, ) H = 2 ( ), - , , .. (, ) =2 , .D, , ( , ) H = 32 , .D, Aluminium ; Qualitative analysis ; Waste management ; Composition (language) ; Environmental science ; Metallurgy ; Materials science ; Engineering ; Qualitative research ; Art ; Sociology Material Properties and Applications
Authors: Wei Li | Jiali Yang | Peihao Yang | Sheng Li
Source: E3S Web of Conferences (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Characteristic Selection and Prediction of Octane Number Loss in Gasoline Refinement Process In the refining process of gasoline, accurate prediction of the octane number loss is conducive to production management to ensure the octane content in gasoline. Therefore, the relevant research has important theoretical significance and application value. Aiming at the characteristics of octane number loss with few samples, high dimensions and non-linear of the octane number loss, this paper uses maximum information coefficient, recursive characteristic elimination and random forest regression algorithm to select the main characteristics, and establishes the octane number loss prediction model based on least squares support vector machine respectively. Compared with the three algorithms of support vector machine, BP neural network and ridge regression, the experimental results show that the two models of ridge regression and least square support vector machine have higher prediction accuracy, but the least square support vector machine has the best effect. Octane rating ; Octane ; Gasoline ; Support vector machine ; Linear regression ; Artificial neural network ; Regression ; Computer science ; Process (computing) ; Correlation coefficient ; Ridge ; Algorithm ; Mathematics ; Statistics ; Data mining ; Machine learning ; Engineering ; Chemistry Spectroscopy and Chemometric Analyses ; Advanced Algorithms and Applications ; Industrial Vision Systems and Defect Detection
Authors: Joshua Peeples | Julie F. Jameson | Nisha M. Kotta | Jonathan M. Grasman | Whitney L. Stoppel | Alina Zare
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-11-23)
Field: Materials Science — Biomaterials

Jointly Optimized Spatial Histogram UNET Architecture (JOSHUA) for Adipose Tissue Segmentation Abstract Objective We quantify adipose tissue deposition at surgical sites as a function of biomaterial implantation. Impact Statement To our knowledge, this study is the first investigation to apply convolutional neural network (CNN) models to identify and segment adipose tissue in histological images from silk fibroin biomaterial implants. Introduction When designing biomaterials for the treatment of various soft tissue injuries and diseases, one must consider the extent of adipose tissue deposition. In this work, we implant silk fibroin biomaterials in a rodent subcutaneous injury model. Current strategies for quantifying adipose tissue after biomaterial implantation are often tedious and prone to human bias during analysis. Methods We used CNN models with novel spatial histogram layer(s) that can more accurately identify and segment regions of adipose tissue in hematoxylin and eosin (H&amp;E) and Masson’s Trichrome stained images, allowing for determination of the optimal biomaterial formulation. We compared the method, Jointly Optimized Spatial Histogram UNET Architecture (JOSHUA), to the baseline UNET model and an extension of the baseline model, Attention UNET, as well as to versions of the models with a supplemental “attention”-inspired mechanism (JOSHUA+ and UNET+). Results The inclusion of histogram layer(s) in our models shows improved performance through qualitative and quantitative evaluation. Conclusion Our results demonstrate that the proposed methods, JOSHUA and JOSHUA+, are highly beneficial for adipose tissue identification and localization. The new histological dataset and code for our experiments are publicly available. Adipose tissue ; Biomaterial ; Fibroin ; Biomedical engineering ; Computer science ; Histogram ; H&E stain ; Artificial intelligence ; Pathology ; Medicine ; SILK ; Staining ; Internal medicine Silk-based biomaterials and applications ; Molecular Biology Techniques and Applications