jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Д. С. Никитин | Ivan Shanenkov | Artur Nassyrbayev | Yuliya Vympina | E.G. Orlova | Alexander Ivashutenko | Alexander Sivkov
Source: Bulletin of the Tomsk Polytechnic University Geo Assets Engineering (article, 2023-07-28)
Field: Materials Science — Ceramics and Composites

OBTAINING BULK PRODUCTS FROM CU-SIC METAL-MATRIX COMPOSITE FOR ENERGY-EFFICIENT HEAT-CONDUCTING SYSTEMS Link for citation: Nikitin D.S., Shanenkov I.I., Nassyrbayev A., Vympina Yu. N., Orlova E.G., Ivashutenko A.S., Sivkov A.A. Obtaining bulk products from Cu-SiC metal-matrix composite for energy-efficient heat-conducting systems. Bulletin of the Tomsk Polytechnic University. Geo Аssets Engineering, 2023, vol. 334, no. 7, рр. 93-101. In Rus. The relevance of the research is associated with the rapid development of modern high-performance computing systems, superneurocomputers and artificial intelligence devices. Today such development is held back largely due to the lack of an effective cooling system for high-power elements of their structures. Composite materials Cu-SiC with improved physical, mechanical and thermophysical characteristics can be used to solve problems of heat removal intensification. The main aim of the research is to obtain bulk products from metal-matrix composite Cu-10% SiC with improved physical, mechanical and thermal characteristics by spark plasma sintering. Objects of the research are bulk products from metal-matrix composite Cu-10%SiC. The samples were obtained by spark plasma sintering at temperatures of 700, 750, 800, 850 °C and a pressure of 60 MPa. Methods: spark plasma sintering, X-ray diffractometry (X-ray phase analysis), scanning electron microscopy, indentation, laser flash method. Results. Experimental studies have been carried out to obtain bulk metal-matrix composites with a copper matrix and the addition of reinforcing superhard particles of silicon carbide Cu-10%SiC. The compaction of dispersed composite materials was carried out by spark plasma sintering at various temperatures of 700, 750, 800, and 850 °C. The microstructure and composition of initial dispersed materials and final bulk products have been studied. It is shown that the spark plasma sintering method has advantages for obtaining relatively dense materials with high physical, mechanical and thermal properties. Analysis of the obtained samples showed the formation of a dense (up to ~88 %) homogeneous fine-grained composite structure. The greatest densification of the material is achieved at the highest sintering temperature of 850 °C, which causes this sample to demonstrate the maximum hardness (H=3,63 GPa) and Young's modulus (E=159,63 GPa), as well as the thermal conductivity at room temperature (λ=223 W/m K). The obtained composite materials can be used as structural and functional materials for energy-efficient heat-conducting systems. Spark plasma sintering ; Materials science ; Composite number ; Sintering ; Silicon carbide ; Metal matrix composite ; Composite material ; Plasma ; Matrix (chemical analysis) Advanced ceramic materials synthesis ; Material Properties and Applications ; Advanced materials and composites
Authors: Nike Dattani
Source:  (article, 2023-06-21)
Field: Materials Science — Materials Chemistry

ARTIFICIAL INTELLIGENCE FOR AB INITIO ENERGIES: THE "AI ENERGIES" DATABASE The AI ENERGIES database was first made available on GitHub in January 2018, and by February 2023 has had more than 600 commits involving ab initio ground and excited state energies for various atoms and molecules with various charges, spin multiplicities and geometries.It attempts to make available all ab initio calculations ever done by participants, and to use artificial intelligence to predict energies for systems that are too difficult for running full ab initio calculations.What began as a repository to preserve output files and summaries of various calculated energies for the Li 2 molecule, and to make them available for artificial intelligence training, has grown now to include molecules as big as C 12 H 10 B 2 N 2 , and state-of-the-art benchmark calculations on systems as small as the H atom but with basis sets as large as aug-cc-pV10Z.The repository also contains an FCI database which attempts to curate and make available all full configuration interaction energies known, and it contains a coupled cluster (CC) database which attempts to include an unusually thorough level of detail about all coupled cluster calculations ever done by participants.By including the maximum RAM and CPU time used, along with as many details about the system for which an FCI or CC calculation is performed, and details about the hardware used, estimations can be made in advance for the cost (or feasibility) of doing for example a CCSDTQ(P) calculation on a singlet C 2v system with 8 correlated electrons in 200 spatial orbitals with three CPU threads: the estimation in this case would be approximately two weeks with 147GB of RAM.In this way, scientists can refer to the database and the predictions that it is able to provide, which can help with the planning of projects and the evaluation of a project's feasibility.The repository additionally contains a GENBAS file which contains 70,000+ lines of Gaussian basis set exponents and contraction coefficients with an unusually large amount of care towards reproducibility and inclusion of some of the most coveted and specialized basis sets that are not available in the ordinary basis set repositories available online.Anyone is able to contribute data to the AI ENERGIES database on GitHub (https://github.com/ Ab initio ; Coupled cluster ; Excited state ; Computer science ; Ground state ; Ab initio quantum chemistry methods ; Singlet state ; Benchmark (surveying) ; Database ; Cluster (spacecraft) ; Atom (system on chip) ; Physics ; Atomic physics ; Molecule ; Quantum mechanics Machine Learning in Materials Science ; Inorganic Fluorides and Related Compounds ; Inorganic Chemistry and Materials
Authors: Z.G. Wang | Jinhui Li | Guoping Zhang | Rong Sun
Source:  (article, 2023-08-08)
Field: Chemistry — Organic Chemistry

Structure control and comprehensive properties study of UV-curable epoxy resins With the rapid development of high-performance computing, artificial intelligence and internet of thing etc, flip-chip ball grid array (FCBGA) has been an important package type to support these high-end applications. Thereinto, solder resist (SR) with good Cu migration resistance, excellent photo lithography resolution as well as outstanding comprehensive performance of high T<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">g</inf>, Low CTE, high thermal resistance and superior mechanical performance has been widely employed in FCBGA. Typically, SR consists of photosensitive resin, photo-initiator, active diluent, fillers, and other additives. The photosensitive resin in UV-curable SR is a polymer with unsaturated functional groups, usually derived from epoxy resin, and modified with unsaturated and alkaline-soluble groups. It is one of the main components of SR and plays a decisive role in the lithographic, thermal, and mechanical properties of the solder resist ink. As a result, it is quite important to deeply understand the comprehensive properties of photosensitive and alkaline developable epoxy. Herein, the effects of the controlled modification of photosensitive resin on the lithographic performance, thermal, and mechanical properties of SR are carefully explored. Firstly, a series of modified epoxy resins were prepared by introducing acrylic groups to phenolic epoxy resin at a molar ratio of 1:1 and subsequently incorporating different amounts (50%, 75%, 100%, and 125%) of anhydride to achieve various degrees of modification. Then, the modified resins were dissolved with photoinitiator, reactive diluent, and other additives to obtain solder resist ink, by characterizing its properties, a solder resist ink with better comprehensive performance is obtained, the asprepared acid-modified epoxy resin is a promising choice for the application in high-performance solder resist of FCBGA. Epoxy ; Materials science ; Composite material ; Composite epoxy material ; Computer science Photopolymerization techniques and applications ; Epoxy Resin Curing Processes ; Silicone and Siloxane Chemistry
Source: Journal of Physics Conference Series (article, 2023-11-01)
Field: Materials Science — Materials Chemistry

Preface The 8 th Conference on Recrystallization and Grain Growth (Rex&amp;GG2023) was held simultaneously in Chongqing, China, and Copenhagen, Denmark during 15 – 19 th May 2023. Following the tradition of the Rex&amp;GG conference series, the conference focused on the latest progress in recovery, recrystallization, and grain growth research on a wide range of different materials. The conference sessions not only covered conventional research topics such as fundamental mechanisms of recovery, recrystallization, and grain growth, effects of deformation microstructure, and grain boundary structure, energy, mobility, and migration, but also covered relatively new research directions, including industrial online monitoring, additive manufacturing, and use of artificial intelligence. In total, the conference had 137 oral presentations and 69 posters. Among these, 40 presentations have been extended to full papers and are included in the proceedings of Rex&amp;GG2023. The conference was originally planned to be held in 2022 and was eventually held in a two-site mode in May 2023 due to ongoing uncertainties and travel difficulties related to COVID-19. Chongqing hosted the main site as initially planned, and a second site was set up in in parallel in Copenhagen, for participants facing difficulties in traveling to Chongqing. Each conference site was run with fully joint sessions, with presentations on-site or remote from the other site, mixed within each session. Despite the travel difficulties, more than 300 attendees from 23 countries participated at one of the two conference sites. We greatly appreciated the active participation of all attendees in helping to ensure the success of the conference. Last but not least, on behalf of the international committee, and the local organizing committee, we would like to express our gratitude to all attendees, organizing staff, and volunteers in Chongqing and Copenhagen. List of Editors are available in this pdf. Session (web analytics) ; Recrystallization (geology) ; Library science ; Engineering ; Computer science ; Geology ; World Wide Web Microstructure and mechanical properties ; Metal Alloys Wear and Properties ; Advanced Materials Characterization Techniques
Authors: Mingxun Wang | Valentina B. Muti | Mohammad Reza Zare Shahneh | Neha Garg | Vanessa V. Phelan | Allegra T. Aron
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-02-17)
Field: Chemistry — Spectroscopy

Fragment Distiller: Data Driven Discovery of Fragmentation Patterns in Tandem Mass Spectrometry Tandem Mass Spectrometry (MS/MS) fragmentation patterns serve as a reproducible fingerprint for small molecules in experimental data. These MS/MS spectra yield insight into the chemical structure of the original compound. Specifically, certain conserved substructures yield reproducible patterns of fragmentation. Here, we tackle the challenge of identifying consistent fragmentation patterns in MS/MS data in a data driven fashion. We introduce Fragment Distiller, a computational tool that leverages publicly available MS/MS spectral libraries to discover consistent fragmentation patterns across any user-defined subset of molecules. In this manuscript, we establish the applicability of Fragment Distiller by extracting fragmentation fingerprints of two compound classes, carnitines and bile acids, codifying these patterns as re-usable knowledge, and applying this knowledge to discover dozens of new metabolites in public mass spectrometry data on the repository scale. We anticipate Fragment Distiller will occupy a key role in a broader mass spectrometry data ecosystem, as this tool arms the community with the ability to extract new knowledge from existing MS/MS library resources and apply this knowledge to accelerate compound discovery in the metabolomics dark matter. We expect the application of Fragment Distiller will increase the utility and incentive for deposition of new MS/MS library spectra into public repositories by creating a positive feedback cycle of discovery that further enhances Fragment Distiller’s capabilities. Fragmentation (computing) ; Fragment (logic) ; Tandem mass spectrometry ; Mass spectrometry ; Tandem ; Chemistry ; Computational biology ; Computer science ; Chromatography ; Biology ; Algorithm ; Engineering ; Aerospace engineering Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Qunfang Hu | Zongyuan Zhang | Yu Zhang | Fei Wang | Zhan Su | Hongyuan Fang
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Unraveling Mechanisms and Failures of Stray Current Corrosion in Urban Subway Adjacent Pipeline Networks Through Statistical Insights and 3d Simulation Pipeline (software) ; Stray voltage ; Current (fluid) ; Corrosion ; Computer science ; Forensic engineering ; Engineering ; Geology ; Electrical engineering ; Materials science ; Mechanical engineering High voltage insulation and dielectric phenomena ; Structural Integrity and Reliability Analysis ; Smart Materials for Construction
Authors: Daniel P. Tabor
Source:  (article, 2023-06-23)
Field: Chemistry — Analytical Chemistry

LEARNING MOLECULAR HAMILTONIANS DIRECTLY FROM SPECTRA Assigning and interpreting the spectroscopy of large molecules and clusters often requires a manual trial-and-error approach.Here, we present our efforts to automate spectroscopic assignments through a data-driven approach.We will consider two cases: vibrational spectra of cold clusters and simulated electronic spectra of conjugated molecules.Our method first assumes a local mode form of the Hamiltonian and then performs an active search through the space of physically reasonable couplings that could be present in the system (e.g., anharmonicities for vibrations and electronic couplings for conjugated molecules).By finding the Hamiltonian(s) that can best fit the spectra, the assignment can be automatically performed.This approach employs a Bayesian-optimization-derived algorithm as its driver and does not require a large volume of initial training data.In this talk, we focus on applying the method to model problems, higherlevel calculations of benchmark systems, and real experimental spectra found in the literature.Finally, we will present our efforts on modeling the framework's robustness to noisy input data. Hamiltonian (control theory) ; Computer science ; Robustness (evolution) ; Spectral line ; Benchmark (surveying) ; Algorithm ; Statistical physics ; Physics ; Mathematical optimization ; Chemistry ; Mathematics ; Quantum mechanics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Spectroscopy and Laser Applications
Authors: Jānis Kleperis | Gunārs Bajārs | Līga Grīnberga | G. Vaivars | J. Purāns | Ģirts Vītiņš | Gints Kučinskis
Source: Journal of Solid State Electrochemistry (article, 2023-02-10)
Field: Materials Science — Polymers and Plastics

From electrochromic phenomena to energy harvesting and storage—an overview of solid state ionics research at the Institute of Solid State Physics, University of Latvia Electrochromism ; Engineering physics ; Nanotechnology ; Solid-state ; Battery (electricity) ; Excellence ; Electrochromic devices ; Engineering ; Materials science ; Chemistry ; Political science ; Physics ; Power (physics) Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Rimsha Hameed | Malika Rani | Mohamed A. Habila | Mika Sillanpää | Rabia Siddiqui | Maryam Arshad
Source: ECS Journal of Solid State Science and Technology (article, 2023-08-22)
Field: Chemistry — Inorganic Chemistry

Exploring the Synergistic Structural and Optical Properties of Co-Precipitated BiCr<sub>2</sub>O<sub>4</sub>/GO Nanocomposite Binary nanocomposite of BiCr 2 O 4 /GO synthesized by co-precipitation method where BiCr 2 O 4 was synthesized by sol-gel and GO was prepared by Hummer’s method has been reported. From XRD analysis, average crystalline size of GO, BiCr 2 O 4 and BiCr 2 O 4 /GO are 5.55 nm, 6.85 nm and 5.27 nm respectively. From SEM micrograph it is quite clear that BiCr 2 O 4 /GO nanoparticles retain their quasi spherical grains with in the nanocomposite whereas as the presence of Bi, Cr and Si were evident from EDS spectra resulting GO suppressed peak. PL spectra for binary BiCr 2 O 4 /GO nanocomposite shows the estimated band gap energy of 3.5 eV which lies in the band gap energy range of GO about 3.1–3.9 eV. Bond formation in BiCr 2 O 4 /GO nanocomposite was depicted by Raman band shift. These all results support nanocomposite based nanomaterial suitability for its application in supercapacitor based energy storage materials. Materials science ; Nanocomposite ; Nanotechnology ; Engineering physics ; Chemical engineering ; Physics ; Engineering Pigment Synthesis and Properties ; Multiferroics and related materials ; Transition Metal Oxide Nanomaterials
Authors: Richard Clergereaux | Veronica Orlandi | Myrtil L. Kahn | Grégory Navarro | Alexis Paillet
Source: HAL (Le Centre pour la Communication Scientifique Directe) (preprint, 2023-07-16)
Field: Materials Science — Materials Chemistry

Coatings for Space-Based Systems: Impacts of Plasma Processes International audience Plasma ; Space (punctuation) ; Astrophysical plasma ; Computer science ; Aerospace engineering ; Materials science ; Environmental science ; Physics ; Engineering ; Operating system ; Nuclear physics Silicone and Siloxane Chemistry ; Metal and Thin Film Mechanics ; High-Temperature Coating Behaviors
Authors: Soumyadipta Chakraborty | Ardhendu Pal | Biswajit Panda | Indrayani Patra | Manik Pradhan
Source: Infrared Physics & Technology (article, 2023-05-25)
Field: Chemistry — Spectroscopy

Elucidation of rotational-interaction coupling and collision-induced effects in rovibrational transitions of β-N2O isotopologue at 7.8 µm mid-infrared region by cavity ring-down spectroscopy Rotational–vibrational spectroscopy ; Isotopologue ; Spectroscopy ; Atomic physics ; Infrared ; Rotational spectroscopy ; Quantum cascade laser ; Quantum number ; Molecule ; Dipole ; Physics ; Molecular physics ; Polyatomic ion ; Coupling (piping) ; Quantum ; Materials science ; Excited state ; Optics Spectroscopy and Laser Applications ; Laser Design and Applications ; Atmospheric Ozone and Climate
Authors: Seyed Mostafa Nasrollahpour Shirvani | Amin Nakhi | Amirmohammad Karimi | Mostafa Mobli
Source: International Journal of Science and Research Archive (article, 2023-12-08)
Field: Materials Science — Materials Chemistry

Optimizing methane direct utilization: The advanced Sr2CoMoO6-δ anode The rising global demand for energy, combined with environmental concerns linked to conventional energy sources, has spurred interest in sustainable and diverse alternatives. This study focuses on enhancing the efficiency of energy conversion devices, specifically solid oxide fuel cells (SOFCs). While conventional Ni/YSZ cermet anodes show promise for the anode of SOFCs, they face challenges, prompting exploration into alternative materials such as Sr2MMoO6-δ (M= Fe, Co, Ni) perovskites. This work investigates the electro-oxidation of methane on Sr2CoMoO6-δ (SCM) anodes and explores the impact of Pd infiltration as a metallic element together with LaFe0.6Co0.4O3 and as a dopant in LaFe0.58Co0.37Pd0.05O3-δ (LFCP). Experimental results reveal improved performance, reduced polarization resistance, and enhanced catalytic activity in SCM anodes impregnated with LFCP, attributed to the homogeneous dispersion of nanoparticles within the anode structure. The study provides insights into optimizing SOFC anode materials for efficient methane electro-oxidation, with potential applications in clean energy technologies. Anode ; Cermet ; Methane ; Materials science ; Oxide ; Polarization (electrochemistry) ; Chemical engineering ; Dopant ; Yttria-stabilized zirconia ; Nanotechnology ; Ceramic ; Metallurgy ; Electrode ; Doping ; Chemistry ; Optoelectronics ; Engineering Advancements in Solid Oxide Fuel Cells ; Electrocatalysts for Energy Conversion ; Metal Extraction and Bioleaching
Authors: Van‐Phu Vu | Tien Thuy Phan
Source: IntechOpen eBooks (review, 2023-11-22)
Field: Materials Science — Polymers and Plastics

Electrically Conductive Self-Healing Epoxy Composites for Flexible Applications: A Review The rapid advancement in electronics, electric vehicles, and grid storage has created a growing need for cutting-edge electronic devices. Researchers are actively investigating innovative materials that can withstand mechanical stress, exhibit electrical conductivity, and self-repair to ensure top-tier performance in various scenarios. Traditional polymer materials, though versatile, often lack the necessary qualities to meet the rigorous demands of flexible electronic and energy applications. To address these limitations, a significant breakthrough has emerged with conductive self-healing epoxy composites. These composites incorporate conductive materials into the polymer matrix, providing them with electrical conductivity, making them ideal for use as active components in electronic systems. Moreover, the integration of self-healing mechanisms significantly enhances their durability, countering performance degradation from mechanical stress. This chapter explores the recent developments in electrically self-healing epoxy-based polymer composites, with a focus on intrinsic self-healing mechanisms, evaluation strategies, the design of the conductive network in these composites, and their diverse applications in electronic components. These applications encompass adhesives, anti-corrosion coatings, sensors, EMI shielding, soft actuators, and energy storage/harvesting devices such as supercapacitors, batteries, and nanogenerators. The chapter also addresses the challenges and prospects of advancing flexible devices, paving the way for more reliable and efficient electronic systems in the future. Materials science ; Electrical conductor ; Electronics ; Epoxy ; Self-healing ; Supercapacitor ; Durability ; Energy storage ; Conductive polymer ; Composite material ; Polymer ; Electrical engineering ; Capacitance ; Engineering ; Electrode Conducting polymers and applications ; Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials