jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Serhii Fedak | О. P. Yasnii | Iryna Didych | Nadiya Kryva
Source: Scientific journal of the Ternopil national technical university (article, 2023-01-01)
Field: Materials Science — General Materials Science

Characteristics of the deformation diagram of AMg6 alloy The parameters of the deformation of AMg6 alloy diagram under conditions of uniaxial tension were studied, taking into account the areas of material strengthening. The dependence of the change in magnitude of deformation occurring after jump-like increments in deformation caused by the destruction of dispersed phases in this alloy was revealed. A method of taking into account the revealed regularities in predicting the general deformation of AMg6 alloy based on the histogram of distribution of dispersed particles in the material is proposed. Deformation (meteorology) ; Alloy ; Materials science ; Diagram ; Composite material ; Mathematics Material Properties and Applications ; Material Properties and Failure Mechanisms ; Material Science and Thermodynamics
Authors: Akshay Dogra
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2023-07-26)
Field: Chemistry — Spectroscopy

A Thorough Examination of the Recent Advances in Mass Spectrometry Abstract: Mass spectrometry has become an essential tool in pharmaceutical analysis, revolutionizing drug development, quality assurance, and our understanding of complex biological systems. This review provides a comprehensive overview of recent advances in mass spectrometry for pharmaceutical analysis. We discuss the fundamentals of mass spectrometry, including ionization and mass analysis principles, as well as the various types of mass spectrometers used in pharmaceutical analysis. We explore high-resolution mass spectrometry (HRMS), tandem mass spectrometry (MS/MS), ambient ionization mass spectrometry, and mass spectrometry imaging (MSI), highlighting their applications in drug characterization, quantification, imaging, and biomarker discovery. Furthermore, we examine the challenges faced by mass spectrometry, such as matrix effects and data interpretation, and discuss emerging trends and future perspectives. By understanding the recent advancements and addressing the challenges, mass spectrometry can continue to drive advancements in pharmaceutical analysis and quality assurance Mass spectrometry ; Mass spectrometry imaging ; Chemistry ; Tandem mass spectrometry ; Accelerator mass spectrometry ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Yixiao Wang | Hui Zeng
Source: Advances in Engineering Technology Research (article, 2023-12-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Characteristic analysis and simulation of a Cu-graphene hybrid nanointerconnect under different Drude models It is well known that the ultra thin barrier layer around the Cu nanointerconnect has a great impact on its performance. Currently, graphene is the thinnest two-dimensional material. Cu-graphene hybrid nanointerconnects can significantly advance the potential of integrated cirCuit technology. In this article, we put a monolayer graphene on the top, left and right sides of a Cu nanointerconnect. graraphene adopts three Drude models, namely, the Drude model obtained by simplified Kubo formula, the Drude-Lorentz model, and the Drude model derived from Boltzmann equation. We use cst to simulate the voltage-current variation and propagation delay characteristics of a Cu-graphene hybrid nanointerconnect are observed under three Drude models and compared with a Cu nanointerconnect. Finally, the Drude model of graphene which is derived from the Boltzmann transport equation can minimize the voltage of the Cu nanointerconnect and reduce the propagation delay of the two ports of the Cu nanointerconnect. Graphene ; Drude model ; Statistical physics ; Materials science ; Condensed matter physics ; Nanotechnology ; Physics Copper Interconnects and Reliability ; Graphene research and applications ; Semiconductor materials and devices
Authors: Veysel GÜNDÜZALP | Gaffari Çelik | Muhammed Fatih Talu | Cem Onat
Source: Türk doğa ve fen dergisi :/Türk doğa ve fen dergisi (article, 2023-06-21)
Field: Chemistry — Analytical Chemistry

Parameter Analysis of Convolutional Neural Network Operated on Embedded Platform for Estimation of Combustion Efficiency in Coal Burners Accurately and effectively calculating combustion efficiency in coal burners is crucial for industrial boiler manufacturers. Two main approaches can be used to calculate boiler efficiency: 1) Analyzing the gas emitted from the flue; 2) Visualizing the combustion chamber in the boiler. Flue gas analyzers, which are not user-friendly, come with high costs. Additionally, the physical distance between the flue and the combustion chamber causes the measurement to be delayed. Methods based on visualizing the combustion chamber do not have these disadvantages. This study proposes a system based on visualizing the combustion chamber and has two contributions to the literature: 1) for the first time, the modern Convolutional Neural Networks (CNN) approach is used to estimate combustion efficiency; 2) the CNN architecture with optimal parameters can work on an embedded platform. When classical classification techniques and a CPU-supported processor card are used, efficiency can be calculated from one flame image in 1.7 seconds, while this number increases to approximately 20 frames per second (34 times faster) when the proposed CNN architecture and GPU-supported processor card are used. The results obtained demonstrate the superiority of the proposed CNN architecture and hardware over classical approaches in estimating coal boiler combustion efficiency. Boiler (water heating) ; Flue gas ; Combustion ; Convolutional neural network ; Combustion chamber ; Computer science ; Coal combustion products ; Process engineering ; Artificial intelligence ; Engineering ; Chemistry ; Waste management Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Xinyue Zhang | Zepeng Lv | Bingjie Wang | Jinyang Peng | Yuntong Ma | Kai Wu | Duvan Mendoza Lopez | Gilbert Teyssedre | Laurent Boudou | Laurent Berquez | Christian Laurent | Daisuke Katase | Haruto Suzuki | Masaki Kobayashi | Akiko Kumada | Masahiro Sato A4 -Use | Kramers-Kronig Transform | Vogel Fulcher | Gabriel Pinto | Emna Helal | Hlio Ribeiro | ric David | Guilhermino Jos | Macedo Fechine | Nicole Demarquette | Julian Moxter | Ing Volker Hinrichsen | Juliana Beca | Simon Rowland | Harry Mcdonald | Fang Liu | Derren Heyes B2 -Dielectric | Daniel He | Petr Kadlec | Radek Polansk | Masayoshi Nishiura | Zhaomin Hou | Yutaka Kato | Yuichi Murakami | Yuji Muramoto | Ebrahim Karimi | Zhiyang Jin | Andres Laso | Martin Mucha | Lukas Graber | Helena Wilhelm | Paulo Fernandes | Richard Marek | Marco Marin | Germano Moraes | Yitor Bender | Tiago Marchesan | Ho-Seung Kim | Hyeon-Su Song | Jiho Jung | Bang-Wook Lee | Takuma Kondo | Yukio Mizuno | Wenyi Lin | Yuxin He | Lijun Yang | Hao Xiong | Xiong Liu | Qian Wang | Jia Liu | Francesco Guastavino | Eugenia Torello | Laura Della | Ishtiaq Khan | Yoshimichi Ohki | Naoshi Hirai | Yasuhiro Tanaka | Rajni Madan | Paul Su | Wenqiang Gao | Vahid Shiravand | Luisa Posada | Shubhashish Shubhashish | Steven Suib | Yang Cao | Chen Chen | Gang Li | Xuetong Zhao | Binlang He | Yu Gao | Ruijin Liao | Mychal Spencer | Aishwarya Sriraman | Matthew Prowant | Samuel Glass | Leonard Fifield | Alberto Rumi | Andrea Cavallini | Penghong Guo | Zihong Yan | Mingsheng Wang | Xinbing Wang | Yanling Xiao | Paul Bruyere | Eric Vagnon
Source:  (article, 2023-10-15)
Field: Materials Science — General Materials Science

Table of Contents Mathematical model for numerical Simulation of relaxor ferroelectric and antiferroelectric Antiferroelectricity ; Ferroelectricity ; Table (database) ; Computer science ; Materials science ; Optoelectronics ; Dielectric ; Data mining Material Properties and Applications
Authors: César de Oliveira | Karl Leswing | Shulu Feng | R. P. F. Kanters | Robert Abel | Sathesh Bhat
Source: ChemRxiv (preprint, 2023-05-03)
Field: Chemistry — Spectroscopy

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols using Active Learning Significant improvements have been made in the past decade to methods that rapidly and accurately predict binding affinity through free energy perturbation (FEP) calculations. This has been driven by recent advances in small molecule force fields and sampling algorithms combined with the availability of low-cost parallel computing. Predictive accuracies of ~1 kcal mol-1 have been regularly achieved, which are sufficient to drive potency optimization in modern drug discovery campaigns. Despite the robustness of these FEP approaches across multiple target classes, there are invariably target systems that do not display expected performance with default FEP settings. Traditionally, these systems required labor-intensive manual protocol development to arrive at parameter settings that produce a predictive FEP model. Due to the a) relatively large parameter space to be explored, b) significant compute requirements, and c) limited understanding of how combinations of parameters can affect FEP performance, manual FEP protocol optimization can take weeks to months to complete, and often does not involve rigorous train-test set splits, resulting in potential overfitting. These manual FEP protocol development timelines do not coincide with tight drug discovery project timelines, essentially preventing the use of FEP calculations for these target systems. Here, we describe an automated workflow termed FEP Protocol Builder (FEP-PB) to rapidly generate accurate FEP protocols for systems that do not perform well with default settings. FEP-PB uses active learning to iteratively search the protocol parameter space to develop accurate FEP protocols. To validate this approach, we applied it to pharmaceutically relevant systems where default FEP settings could not produce predictive models. We demonstrate that FEP-PB can rapidly generate accurate FEP protocols for the previously challenging MCL1 system with limited human intervention. We also apply FEP-PB in a real-world drug discovery setting to generate an accurate FEP protocol for the p97 system. FEP-PB is able to generate a more accurate protocol than the expert user, rapidly validating p97 as amenable to free energy calculations. Additionally, through the active learning process, we are able to gain insight into which parameters are most important for a given system. These results suggest that FEP-PB is a robust tool that can aid in rapidly developing accurate FEP protocols and increasing the number of targets that are amenable to the technology. Overfitting ; Computer science ; Timeline ; Protocol (science) ; Workflow ; Machine learning ; Mathematics Mass Spectrometry Techniques and Applications ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: James Rupert Swift | Matthew A. Turner | James C. Reynolds
Source: ChemRxiv (preprint, 2023-02-13)
Field: Chemistry — Spectroscopy

A Rapid Dynamic Headspace Method for Authentication of Whiskies using Artificial Neural Networks A rapid headspace analysis method for the authenticity testing of whiskies of different brands and years was developed for a low cost, deployable atmospheric pressure ionisation mass spectrometer, which required minimal sample preparation. Principal component analysis was applied to the time-averaged mass spectra, the classification results for which were compared against artificial neural network methods. The artificial neural network was found to outperform PCA, achieving 95% accuracy for all sampling conditions, with only two misclassifications under the ideal conditions, while requiring less development time. Artificial neural network ; Principal component analysis ; Pattern recognition (psychology) ; Artificial intelligence ; Sample (material) ; Sampling (signal processing) ; Computer science ; Authentication (law) ; Chromatography ; Chemistry ; Computer vision Mass Spectrometry Techniques and Applications ; Advanced Chemical Sensor Technologies
Authors: Nidhi Shekhawat | Prithvi Singh
Source: Drug Discovery (article, 2023-12-05)
Field: Chemistry — Organic Chemistry

Molecular descriptors in quantitative relationship with herbicidal activity of novel derivatives of 6-(5-arylsubstituted- 1-pyrazolyl)-2- picolinic acid The performed research focused on analyzing the herbicidal properties of several new analogs of 6-(5-aryl-substituted-1-pyrazolyl)-2-picolinic acid using three different methods, namely partial least squares, PLS analysis, the combinatorial protocol in multiple linear regression, CP-MLR and the non-parametric Fujita-Ban, FB technique.The FB method employs the principle of additivity, which suggests that substituents contribute to the activity of the parent molecule.The study investigated the impact of different substituents, positioned in various ways, on the activity of the analogs.The most active compound in the series exhibited a pattern of substituents exhibiting positive contribution relative to the parent molecule.The CP-MLR technique employs statistically derived quantitative structure-activity relationship, QSAR models to elucidate the herbicidal action of congeners.In this procedure, three-dimensional descriptors such as asphericity, ASP, the second component accessibility directional WHIM index weighted by atomic masses, E2m, and the maximum autocorrelation of lag 2 weighted by atomic masses, R2m+ were identified as the most important.Furthermore, external validation of the models was performed using data generated from the test-set, and the models demonstrated their capacity for forecasting through applicability domain, AD study.These findings can be helpful in identifying potential analogs of the series.The dominance of the descriptors discovered by the CP-MLR investigation was corroborated by PLS analysis, and the computed activity values were shown to agree with observed ones using the FB, CP-MLR, and the PLS analyses. Picolinic acid ; Chemistry ; Computational biology ; Organic chemistry ; Biology Synthesis and biological activity
Authors: David Ferguson
Source:  (article, 2023-09-23)
Field: Chemistry — Physical and Theoretical Chemistry

Chancellor Gary S. May: A Celebration of A Great &amp; Pioneering Leader in Higher Education and S.T.E.M., and The Inaugural Guest of The New Chemist's Podcast Welcome to The New Chemist's Podcast.We're glad you're Chemist ; Polymer science ; Chemistry ; Art history ; Philosophy ; Art ; Organic chemistry Various Chemistry Research Topics
Authors: August George | Daniel M. Zuckerman
Source: Biophysical Journal (article, 2023-02-01)
Field: Chemistry — Electrochemistry

How precisely can transporter mechanisms be determined from electrophysiology data? A Bayesian investigation Bayesian probability ; Pipeline (software) ; Transporter ; Computer science ; Sampling (signal processing) ; Biological system ; Computational biology ; Chemistry ; Biology ; Artificial intelligence ; Biochemistry Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies ; Analytical Chemistry and Chromatography
Authors: Ángelo Oñate | Thyare Sáez-Llanos | Andrés F. Jaramillo | G. Vargas | Manuel Francisco Meléndrez | Carlos Medina
Source: Research Square (preprint, 2023-07-31)
Field: Materials Science — Biomaterials

Enhancing Mechanical Properties of PLA and PP Composites through Ionic Zeolite with copper nanoparticles Reinforcement: Microstructural and Micromechanical Characterization Abstract The objective of this research is the micromechanical characterization of new materials for 3D printing, comprised of commercial polymer matrices of PLA and PP, reinforced with zeolite and copper nanoparticles. To characterize the microstructure of the composite materials, digital tools such as ImageJ software were used to determine the number and size of inclusions present in the samples through image analysis. Besides, the morphology of the reinforcing phase was determined through analysis with the SEM microscope. To determine the mechanical properties of the composite materials, nanoindentation was used to obtain the elastic modulus and Poissons ratio of constituents. With both, microstructure characterization and mechanical properties of the constituents, the composite materials obtained were simulated using Digimat FE software, and mentioned engineering constants were obtained. Finally, simulations results were compared with experimental tensile testing of studied composite materials, and it was determined that the simulation using Digimat delivered reliable mechanical results. Materials science ; Composite material ; Characterization (materials science) ; Microstructure ; Composite number ; Nanoindentation ; Ultimate tensile strength ; Nanocomposite ; Nanoparticle ; Elastic modulus ; Nanotechnology biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Bone Tissue Engineering Materials
Authors: Devlina Parai | Vindu Gautam | Vikas Upadhyay | Joy Prakash Misra
Source: AIJR Proceedings (article, 2023-12-29)
Field: Materials Science — Polymers and Plastics

A Study on Water Absorption Behavior of Jute and Ramie Hybrid Composites with and without SiC Filler Natural fiber reinforcements have attracted interest in sustainable manufacturing as a replacement for synthetic fibers in polymer composites. In this study, two natural fibers – jute and ramie were reinforced in three different proportions with epoxy resin and hardener to fabricate polymer matrix composites. Silicon Carbide (SiC) was used as a filler material in the three different compositions with jute and ramie fibers. All the composite specimens were fabricated using the hand-lay-up technique. The water absorption property of the fabricated composites was examined. Test results indicate that jute and ramie fiber composite with epoxy resin possesses high water absorption properties; further addition of SiC as filler material into the composite fabrication shows a decrease in water absorption percentage. The work also presents linear regression models (LRA) for forecasting the natural composites' water absorption behavior. Ramie ; Composite material ; Materials science ; Absorption of water ; Filler (materials) ; Natural fiber ; Composite number ; Silicon carbide ; Epoxy ; Fiber ; Fabrication ; Kenaf Natural Fiber Reinforced Composites
Authors: Sergei Butsykin | Mikhail Slobodyan | Irina Strelkova | Vasiliy Klimenov | Maxim Elkin | Anton Gordynets | Alexey Kiselev
Source: Research Square (preprint, 2023-05-03)
Field: Materials Science — Materials Chemistry

Effects of preheating and slow cooling stages in small-scale resistance spot welding of the Ti-2Al-1Mn alloy Abstract The aim of this study was to improve the controllability of the resistance spot welding process for parts with a thickness of 0.5 mm from the Ti-2%Al-1%Mn alloy. It was found that the weld lobe was within the ranges of current amplitudes from 3.3 up to 4.8 kA and pulse durations from 8 up to 16 ms. After applying such parameters, nuggets were characterized by acceptable diameters without expulsions in most cases. The preheating stage (a preliminary pulse with an amplitude of about 1 kA and a duration of 3–4 ms) had a positive effect on the stability of the mechanical properties of the joints. Upon solidification, a decrease in the cooling rate (by a prolonged down slope) also slightly improved them, despite the absence of fundamental variations in the microstructure and phase composition of the nuggets. The supposed reason was a reduction of residual stresses. The reported data can be used as a basis for developing similar welding procedures for various parts of comparable thicknesses from other titanium-based alloys, taking into account the ratio of their physical properties, dimensions and deployed equipment. Materials science ; Welding ; Alloy ; Spot welding ; Metallurgy ; Microstructure ; Amplitude ; Phase (matter) ; Controllability ; Pulse (music) ; Composite material ; Optics Titanium Alloys Microstructure and Properties ; Advanced Welding Techniques Analysis ; Intermetallics and Advanced Alloy Properties
Authors: Xinyuan Lai | Daniele Guerci | Guohong Li | Kenji Watanabe | Takashi Taniguchi | Justin H. Wilson | J. H. Pixley | Eva Y. Andrei
Source: arXiv (Cornell University) (preprint, 2023-11-14)
Field: Materials Science — Materials Chemistry

Imaging Self-aligned Moiré Crystals and Quasicrystals in Magic-angle Bilayer Graphene on hBN Heterostructures Using scanning-tunneling-microscopy and theoretical modeling on heterostructures of twisted bilayer graphene and hexagonal Boron-Nitride, we show that the emergent super-moire structures display a rich landscape of moire-crystals and quasicrystals. We reveal a phase-diagram comprised of commensurate moire-crystals embedded in swaths of moire quasicrystals. The 1:1 commensurate crystal, expected to be a Chern insulator, should only exist at one point on the phase-diagram, implying that it ought to be practically undetectable. Surprisingly we find that the commensurate crystals exist over a much wider than predicted range, providing evidence of an unexpected self-alignment mechanism that is explained using an elastic-network model. The remainder of the phase-diagram, where we observe tunable quasicrystals, affords a new platform for exploring the unique electronic-properties of these rarely found in nature structures. Quasicrystal ; Moiré pattern ; Phase diagram ; Condensed matter physics ; Materials science ; Boron nitride ; Graphene ; Heterojunction ; Bilayer graphene ; Phase (matter) ; Nanotechnology ; Optics ; Optoelectronics ; Physics ; Quantum mechanics Graphene research and applications ; Diamond and Carbon-based Materials Research ; Topological Materials and Phenomena
Authors: A. Malinin | В. Д. Ситдиков | A.A. Kurilov | A.K. Makatrov
Source: Oil and Gas Business (article, 2023-08-17)
Field: Materials Science — Materials Chemistry

SMALL ANGLE X-RAY SCATTERING UNIT FOR ANALYSIS OF SECONDARY NANOPHASES AND PORES IN BAINITE STEEL The work presents the results of studies aimed at analyzing the morphology and dimensional distribution of cementites and pores/microcracks in bainite steel used as tubing couplings during fluid transportation. For the first time, the method of small-angle X-ray scattering (SAXS) has demonstrated the possibility of analyzing not only secondary phases (particles, precipitates), but also shows the potential to expand the limits of applicability of this method for analyzing the morphology and dimensional distribution of pores/microcracks that originated both during casting and heat treatment and during subsequent operation of the tubing. The SAXS approach was adapted, taking into account the shape of cementites/pores, the relationship and ordering of cementites/pores in three-dimensional space, the factor of scale and absorption, analyzed volume and background radiation when processing scattering curves. The analysis of the scattering curves obtained on the transmission revealed cylindrical cementites with a diameter of 26 nm and a length of 180 nm, as well as manganese sulfides of an elliptical shape. Analysis of scattering curves measured in reflection mode has been shown to detect cylindrical nanopores/microcracks 36 nm in diameter and 170 nm in length, as well as spherical macropores 700 nm in diameter. To validate the obtained data, microstructure studies were carried out by scanning and transmission electron microscopy methods, which showed a convincing convergence of results between them. Nature and causes of identified pores in bainite steel are discussed. Small-angle X-ray scattering ; Materials science ; Scattering ; Transmission electron microscopy ; Microstructure ; Composite material ; Bainite ; Optics ; Nanotechnology ; Austenite Material Properties and Failure Mechanisms ; Engineering and Environmental Studies ; Industrial Engineering and Technologies