jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Omar Hussein | Y. Mishin
Source: arXiv (Cornell University) (preprint, 2024-06-07)
Field: Materials Science — Materials Chemistry

A model of thermodynamic stabilization of nanocrystalline grain boundaries in alloy systems Nanocrystalline (NC) materials are intrinsically unstable against grain growth. Significant research efforts have been dedicated to suppressing the grain growth by solute segregation, including the pursuit of a special NC structure that minimizes the total free energy and completely eliminates the driving force for grain growth. This fully stabilized state has been predicted theoretically and by simulations but is yet to be confirmed experimentally. To better understand the nature of the full stabilization, we propose a simple two-dimensional model capturing the coupled processes of grain boundary (GB) migration and solute diffusion. Kinetic Monte Carlo simulations based on this model reproduce the fully stabilized polycrystalline state and link it to the condition of zero GB free energy. The simulations demonstrate the emergence of a fully stabilized state by the divergence of capillary wave amplitudes on planar GBs and by fragmentation of a large grain into a stable ensemble of smaller grains. The role of solute diffusion in the full stabilization is examined. Possible extensions of the model are discussed. Nanocrystalline material ; Grain boundary ; Alloy ; Materials science ; Metallurgy ; Thermodynamics ; Nanotechnology ; Physics ; Microstructure Microstructure and mechanical properties ; Material Properties and Failure Mechanisms ; nanoparticles nucleation surface interactions
Authors: Nikolay Tontchev | Normunds Teirumnieks | Emil Yankov
Source: Environment Technology Resources Proceedings of the International Scientific and Practical Conference (article, 2024-06-22)
Field: Materials Science — Materials Chemistry

MODELING THE HARDENING OF CARBON STEELS AFTER QUENCHING AND TEMPERING In the paper, after an overview and defined tasks, a methodology is applied and a model is derived for establishing the dependence of hardness on carbon content, hardness after hardening and tempering temperature after hardening for the entire range of carbon steels from structural to tool steels. The research was based on eight steels and four tempering temperatures formed in a total of 32 combinations. First, one-dimensional dependences of hardness change on carbon content were derived for each annealing temperature, then accuracy was improved with a three-control parameter model. The derived model was examined and its theoretical maximum was corrected. The difference between the theoretical and the real logical maxima amounts to 17.44%. For all specified extremes, the heat treatment modes are defined. Tempering ; Hardening (computing) ; Quenching (fluorescence) ; Metallurgy ; Materials science ; Carbon steel ; Carbon fibers ; Composite material ; Corrosion ; Physics Metal Alloys Wear and Properties ; Advanced machining processes and optimization ; Material Properties and Applications
Authors: Chirantan Das
Source: arXiv (Cornell University) (preprint, 2024-01-03)
Field: Chemistry — Analytical Chemistry

Development Of Impedance and Capacitance based Sensors for the Estimation of Adulterant Ingredients in Different Bio-Consumables Electrical Impedance Spectroscopy (EIS) technique is found to be an excellent candidate for bio-sensing and food quality monitoring applications due to its rapid, robust, cost-effective and point-of-care approach. The present research work investigates the implementation of EIS technique supported by several optical spectroscopic techniques such as Ultraviolet-Visible (UV-Vis) and Fourier Transform Mid Infrared (FT-MIR) to detect and quantify several toxic adulterants in foods and bio-consumables. A comprehensive understanding on the background theory related to the study has been developed to analyze the overall polarization of the system and the effect of frequency on complex permittivity of such system have been observed. In the current work, the technique is applied to adulterated saccharides, honey and turmeric samples through a prototype sensing device. All the corresponding measurements have been performed by dipping a custom-made parallel plate conductivity cell with unity cell constant inside the solution under test. EIS study exhibited a steady variation of electrical parameters such as impedance, capacitance, conductance and current values with increasing adulterant percentage in the solution. Variation in such properties due to adulteration provides a systematic sensor plot through which one can determine their percentage of adulteration in unknown adulterated samples. Co-efficient of sensitivity has been extracted from the EIS data for adulteration study in terms of one of the measured parameters. The results of UV-Vis and FT-MIR studies have been used for comparative analyses which corroborate with the EIS results, wherever applicable. Adulterant ; Consumables ; Nyquist plot ; Electrical impedance ; Dielectric spectroscopy ; Capacitive sensing ; Capacitance ; Materials science ; Analyte ; Analytical Chemistry (journal) ; Biological system ; Electronic engineering ; Optoelectronics ; Chemistry ; Electrical engineering ; Chromatography ; Engineering Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Marcelo Alves da Silva | Maikel Y. Ballester
Source: Research Square (preprint, 2024-03-19)
Field: Chemistry — Physical and Theoretical Chemistry

Electron swarm parameters of alcohols from electron collision cross–sections <title>Abstract</title> The rationalization and modeling of an electric discharge in a fluid are enriched with the knowledge of electron swarm parameters. In this work, transport coefficients of several alcohols: methanol, ethanol, propanol, and butanol, are reported. The electron energy distribution function, mean energy, reduced mobility and diffusion coefficient, are calculated using the two-term expansion of the electron Boltzmann equation in the frame of BOLSIG+ and the Monte Carlo collision code METHES. For such, experimental and theoretical values of the electronalcohol collision cross-section, covering a range of electron impact energy from 1 eV to 1000 eV, are employed. A temperature of 300K, reduced fields E/N between 1−10<sup>4</sup> Td (1Td = 10<sup>−21</sup> Vm<sup>2</sup>), and Plasma density of 10<sup>19</sup> m<sup>−3</sup> were used in simulations. The calculated coefficients are compared with data available from previous studies. Electron ; Collision ; Swarm behaviour ; Physics ; Atomic physics ; Chemistry ; Nuclear physics ; Computer science ; Artificial intelligence Photochemistry and Electron Transfer Studies ; Mass Spectrometry Techniques and Applications ; CO2 Reduction Techniques and Catalysts
Authors: Yosvany Silva Solís | J. Denis | E.A. Hodille | Y. Ferro
Source: Journal of Physics Condensed Matter (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

Solution and solubility of H atoms at the W/Cu interface Metallic interfaces are locations where hydrogen (H) is expected to segregate and lead to the formation and stabilization of defects. This work focuses on the tungsten/copper (W/Cu) interface built according to theWbcc(001)/Cuhcp(112-0)orientation. H behavior is subsequently determined at the interface and in its vicinity with electronic structure calculations based on the density functional theory (DFT). The electronic and vibrational properties determined in this way followed a thermodynamic treatment to deliver the solubility of H as a function of the temperature and chemical potential. The 96 interstitial positions we investigated reveal that H predominantly occupies the octahedral (Oh) sites in the copper network. Reversely, H exclusively occupies the tetrahedral (Td) sites in the tungsten network. The solubility of H is higher in the interface plane where both octahedral and tetrahedral sites are occupied. Despite this work is a first step toward kinetic modeling of hydrogen transport across the W/Cu interface, we conclude that theWbcc(001)/Cuhcp(112-0)would behave like a sink where hydrogen isotopes could accumulate. Octahedron ; Tungsten ; Solubility ; Density functional theory ; Hydrogen ; Chemistry ; Copper ; Crystallography ; Metal ; Tetrahedron ; Physical chemistry ; Computational chemistry ; Crystal structure Fusion materials and technologies ; nanoparticles nucleation surface interactions ; Hydrogen Storage and Materials
Authors: Aditya Kolakoti | G. Satish | Muhammad Latifur Rochman | Muji Setiyo
Source: SINERGI (article, 2024-07-10)
Field: Materials Science — Polymers and Plastics

Preparation and mechanical characterization of natural polymer composite material obtained from fox tail palm seeds This experimental investigation reveals the preparation of natural composite material from foxtail palm tree seeds. The fruits from the foxtail palm tree are used for the extraction of oil, and the by-product of the extraction process is freely dumped. This study attempts to utilize the waste by-product of foxtail palm tree fruit as a valuable natural composite material. The fabrication was done using the hand lay-up method for the proposed reinforcement (4% and 8%) of filler materials. The obtained composite materials are subjected to significant mechanical characterization of tensile behaviour, flexural property, and hardness. In addition, the morphological study was also carried out by the scanning electron microscope (SEM). The results show that, as the reinforcement percentages of filler material increase, the mechanical properties are improved. This may be due to the uniform dispersion of natural fibres in the polymer. The tensile strength was improved by 22.43% and 29.08% for 4% and 8% filler reinforcement. Similarly, the stiffness property was improved by 9.32% for 4% reinforcement and 18.68% for 8% reinforcement when compared with neat composite. The SEM images reveal the failure analysis, bonding strength and fibre pull-out in the composites. Finally, the foxtail fruit fibre shows promise as a reinforcing agent in composite materials, improving their mechanical properties and making them suitable for various applications requiring strength, stiffness, and resistance to deformation. Palm ; Characterization (materials science) ; Composite number ; Materials science ; Composite material ; Polymer ; Polymer science ; Nanotechnology ; Physics Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging ; Date Palm Research Studies
Authors: Riccardo Catena | Einar Urdshals
Source: arXiv (Cornell University) (preprint, 2024-03-11)
Field: Materials Science — Surfaces, Coatings and Films

Dark Matter-induced electron excitations in silicon and germanium with Deep Learning We train a deep neural network (DNN) to output rates of dark matter (DM) induced electron excitations in silicon and germanium detectors. Our DNN provides a massive speedup of around $5$ orders of magnitude relative to existing methods (i.e. QEdark-EFT), allowing for extensive parameter scans in the event of an observed DM signal. The network is also lighter and simpler to use than alternative computational frameworks based on a direct calculation of the DM-induced excitation rate. The DNN can be downloaded $\href{https://github.com/urdshals/DEDD}{\text{here}}$. Germanium ; Silicon ; Electron ; Silicon valley ; Dark matter ; Engineering physics ; Materials science ; Physics ; Optoelectronics ; Political science ; Nuclear physics ; Particle physics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Radiation Detection and Scintillator Technologies
Authors: Emil Tafra | Mario Basletić | Tomislav Ivek | Marko Kuveždić | Nikolina Novosel | S. Tomić | Bojana Korin-Hamzić | Matija Čulo
Source: Materials (article, 2024-03-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Charge Transport in the Presence of Correlations and Disorder: Organic Conductors and Manganites One of the most fascinating aspects of condensed matter is its ability to conduct electricity, which is particularly pronounced in conventional metals such as copper or silver. Such behavior stems from a strong tendency of valence electrons to delocalize in a periodic potential created by ions in the crystal lattice of a given material. In many advanced materials, however, this basic delocalization process of the valence electrons competes with various processes that tend to localize these very same valence electrons, thus driving the insulating behavior. The two such most important processes are the Mott localization, driven by strong correlation effects among the valence electrons, and the Anderson localization, driven by the interaction of the valence electrons with a strong disorder potential. These two localization processes are almost exclusively considered separately from both an experimental and a theoretical standpoint. Here, we offer an overview of our long-standing research on selected organic conductors and manganites, that clearly show the presence of both these localization processes. We discuss these results within existing theories of Mott-Anderson localization and argue that such behavior could be a common feature of many advanced materials. Delocalized electron ; Electron ; Anderson localization ; Valence (chemistry) ; Condensed matter physics ; Ion ; Electron localization function ; Lattice (music) ; Chemical physics ; Electrical conductor ; Physics ; Materials science ; Quantum mechanics Organic and Molecular Conductors Research ; Ionic liquids properties and applications ; Solid-state spectroscopy and crystallography
Authors: Rose A. Gogal | Aaron J. Nessler | Andrew Thiel | Hernan V. Bernabe | Rae Corrigan | Leah M. Cousineau | Jacob M. Litman | Jacob Miller | Guowei Qi | Matthew J. Speranza | Mallory R. Tollefson | Timothy D. Fenn | Jacob J. Michaelson | Okimasa Okada | Jean‐Philip Piquemal | Jay W. Ponder | Jana Shen | Richard J. Smith | Wei Yang | Pengyu Ren | Michael J. Schnieders
Source: The Journal of Chemical Physics (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid-base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems. Computer science ; Graphics processing unit ; Computational science ; Pipeline (software) ; Genetic algorithm ; Microscope ; Force field (fiction) ; Molecular dynamics ; Biological system ; Algorithm ; Artificial intelligence ; Chemistry ; Computational chemistry ; Machine learning ; Optics ; Parallel computing ; Physics Enzyme Structure and Function ; Protein Structure and Dynamics ; RNA and protein synthesis mechanisms
Authors: Song Chaojun | Jinxin Wang | Zhanwen Wu | Feng Zhang | Zhaolong Zhu | Xiaolei Guo | Pingxiang Cao
Source: PLoS ONE (article, 2024-01-29)
Field: Materials Science — Biomaterials

The study on surface morphology and decorative properties of Magnesium-glass-board (MGB) In order to improve the decorative properties of Magnesium-Glass-Board (MGB), the surface morphology and decoration performance of MGB, are studied in detail by using profilometer, microscope and SEM, and the influence of its characterization, such as surface roughness, surface porosity and wettability, on decorative properties of MGB is analyzed by comparing with medium density fiberboard (MDF) and medium density particleboard (MDP). The results first showed that the surface of MGB has a porous structure, but MDF and MDP are not, resulting in a poor decorative performance of MGB. Second, it is found that the surface wettability of MGB is better than others. Third, the hot-pressing parameters including pressure, temperature and time have different influence on decorative performance of MGB during hot-pressing experiment. Finally, the surface bonding strength is positively correlated with pressure, but not with temperature and time. In general, a higher surface bonding strength led to a better decorative performance of MGB. The furthermore research can concentrate on the modification method of the MGB's surface according to this paper's conclusion to improve the lamination performance of melamine paper. Materials science ; Wetting ; Composite material ; Surface roughness ; Porosity ; Tile ; Surface finish ; Pressing ; Bonding strength Advanced Cellulose Research Studies ; Cultural Heritage Materials Analysis
Authors: Aina Fitó-Parera | Miguel Ángel López Carrillo | Marcel Erwan Tonye | Maksiem Erkens | Pegie Cool | Wim Wenseleers | Salomé Forel | Sofie Cambré
Source: Carbon Trends (article, 2024-12-09)
Field: Materials Science — Materials Chemistry

Mild opening procedure to obtain open-ended yet long single-wall carbon nanotubes for subsequent filling • Single-wall carbon nanotubes can be efficiently opened by a combination of air oxidation and acid treatment, without using any sonication. • Existing protocols typically include heavy sonication which cuts the tubes in shorter segments. • The opening procedure is easily adaptable to different SWCNT sources. • AFM and hyperspectral fluorescence imaging is used to assess the lengths of the SWCNTs. • Detailed optical spectroscopy is used to assess the opening of the SWCNTs. Encapsulation of molecules inside the hollow core of single-wall carbon nanotubes (SWCNTs) has become an interesting research field to create new functionalities. To fill the SWCNTs, as-synthesized SWCNTs first need to be opened. Typical opening procedures however include harsh (mechanical or chemical) steps, such as strong acid oxidation, grinding, and sonication, which cut the SWCNTs into much shorter segments. While SWCNTs can be synthesized with lengths up to several micrometers, opened SWCNTs typically show maximum lengths of only a few hundred nanometers, limiting their use for filling with long, one-dimensional arrays of molecules or studying the transport of molecules through their hollow core. Here, we present a mild opening procedure to achieve open, yet long SWCNTs. By comparing different processing steps in their ability to open SWCNTs without significantly reducing the SWCNT length, we present a simple three-step procedure including an air oxidation, a mild acidic treatment, and a high-temperature vacuum annealing, resulting in nearly complete opening of all SWCNTs in a sample, independent of the SWCNT chiral structure and diameter. The procedure has been applied to different SWCNT starting batches to confirm its general applicability. While the opening of SWCNTs is characterized by optical spectroscopy after water filling, statistical SWCNT length distributions are obtained through atomic force microscopy and hyperspectral photoluminescence imaging of SWCNTs. Our results demonstrate that mechanical steps such as grinding, and sonication can be strictly avoided to obtain a significant fraction of opened SWCNTs with longer lengths. Carbon nanotube ; Materials science ; Nanotechnology ; Carbon fibers ; Chemical engineering ; Composite material ; Engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Advancements in Battery Materials
Authors: Fabio E. Furcas | Shishir Mundra | Barbara Lothenbach | Camelia N. Borca | Thomas Huthwelker | Ueli Angst
Source: arXiv (Cornell University) (preprint, 2024-02-20)
Field: Materials Science — General Materials Science

The influence of silicon on the formation and transformation of corrosion products Accurate model predictions of corrosion-driven damage in reinforced concrete structures necessitate a comprehensive understanding of the rate of corrosion product formation. Here, we investigate the influence of dissolved Si characteristic of cementitious systems on the rate of corrosion product transformation at alkaline pH. Compared to systems aged in the absence of Si, small amounts of Si retard the formation rate of the thermodynamically stable corrosion product goethite by a factor of 10. The estimated first order rate constant of transformation k decreases exponentially as a function of the dissolved Si concentration and follows the progression log10k = log10k_0 - 14.65[Si]^0.28. Findings further suggest that the observed retardation is primarily due to the formation of a mobile aqueous Fe-Si complex. The concentration of Si in cementitious systems has a crucial influence, and additional research is required to fully incorporate this factor into reactive transport models, ultimately essential for accurate service life predictions. Corrosion ; Transformation (genetics) ; Silicon ; Metallurgy ; Materials science ; Business ; Chemistry Material Properties and Applications
Authors: Thi Thu Ha Vu | Tan Hung Vo | Le Hai Tran | Jaeyeop Choi | Truong Tien Vo | Cao Duong Ly | Thanh Phuoc Nguyen | Sudip Mondal | Junghwan Oh
Source: Engineering Reports (article, 2024-08-05)
Field: Materials Science — Metals and Alloys

Segmenting hydrogen‐induced cracking defects in steel through scanning acoustic microscopy and deep neural networks Abstract Hydrogen‐induced cracking (HIC) presents a significant concern in industries, such as oil and gas, petrochemicals, and aerospace, where high‐strength steel is prevalently used. This phenomenon compromises the structural integrity of steel pipelines and equipment. Accurate detection and monitoring of HIC are crucial for the safety and reliability of these assets. While traditional defect detection methods are usually costly and easily affected by human physiological state, deep learning approaches offer both time and financial benefits along with high accuracy. This study focuses on employing deep learning to segment HIC in steel, utilizing the robust and state‐of‐the‐art YOLOv8‐seg architecture for defect identification and segmentation. The process involves acquiring two‐dimensional B‐scan images through a scanning acoustic microscopy (SAM) system, followed by employing the YOLOv8‐seg architecture to address the segmentation task within these images. The experimental results demonstrate the effectiveness of the YOLOv8‐seg model, achieving a mean average precision (mAP) score greater than ˜0.95. Notably, this research pioneers the development of a framework for reconstructing HIC within steel based on B‐scan image segmentation results, offering researchers and professionals a comprehensive understanding of internal defects in steel blocks. This work underscores the potential of YOLOv8‐seg architecture for accurate detection and segmentation of HIC in steel, providing a valuable tool for inspection and maintenance activities. Cracking ; Materials science ; Microscopy ; Artificial neural network ; Composite material ; Computer science ; Artificial intelligence ; Optics ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques ; Material Properties and Failure Mechanisms