jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: N.N. Sentyabrev | Alexey Doletskii | S.S. Miroshnikova | А Г Камчатников
Source: Голова и шея. (article, 2022-05-31)
Field: Chemistry — Spectroscopy

SYSTEM ANALYSIS OF MECHANISMS OF EFFECT OF ESSENTIAL OILS The mechanisms of essential oils effects was analyzed with the principles of a systematic approach. We use the theory of functional systems, established by P.K. Anokhin, for exploring our own results. The essential oils show a variety of effects and the specifics of their deployment in the intense professional activity of an athlete. Improvements in working capacity, indicators of muscular activity were compared with changes in the central and peripheral links of the functional systems of a sports result. The leading physiological mechanisms include activation of limbic system, accompanied by an improvement in cerebral hemodynamics, muscle and psycho-emotional relaxation. Chemistry ; Biochemical engineering ; Engineering Analytical Chemistry and Chromatography
Authors: Noluntu Muchavi | Lerato Ranganya | Ronald Machaka | Glenda Motsi | Mamookho Elizabeth Makhatha
Source: The South African Journal of Industrial Engineering (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

INFLUENCE OF Sn ON THE MICROSTRUCTURE AND MECHANICAL PROPERTIES OF Ti-Mo-Nb ALLOYS FOR ORTHOPAEDIC APPLICATIONS Metastable ß-Ti alloys intended for orthopaedic implants typically possess undesirable α′, α″, ω precipitates, which increase the elastic modulus. Non-toxic Sn was reported as an effective suppressor of α′, α″ and ω precipitates. Furthermore, increasing Sn content was reported to decrease the elastic modulus. In this study, the cluster plus glue atom (CPGA) model was used to develop structurally stable ß-Ti alloys through the addition of Sn. Arc melting was conducted to fabricate the alloys. The effect of substituting Mo atoms with 0.4 and 0.5 Sn atoms on the microstructure and mechanical properties of [(Mo,Sn)(Ti)14](Nb)1 alloys was investigated. The microstructure of the alloys exhibited large equiaxed beta grains with the [(Mo0.6Sn0.4)(Ti)14](Nb)1 and [(Mo0.5Sn0.5)(Ti)14](Nb)1 alloys showing substructures. The XRD results showed that the alloys consisted of the β phase; however, the presence of α” was observed in the [(Mo0.6Sn0.4)(Ti)14](Nb)1 alloy. The study showed that substitution of 0.5 Mo atoms with 0.5 atoms of Sn to form the [(Mo0.5Sn0.5)(Ti)14](Nb)1 cluster resulted in an elastic modulus of 49 GPa. Microstructure ; Equiaxed crystals ; Materials science ; Alloy ; Elastic modulus ; Titanium alloy ; Metallurgy ; Crystallography ; Phase (matter) ; Arc melting ; Molybdenum ; Metastability ; Composite material ; Chemistry Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Advanced materials and composites
Authors: Wasiu Ayinde Issa | Hüseyin Çamur | Mahmut A. Savaş
Source: Research Square (preprint, 2022-12-05)
Field: Materials Science — Materials Chemistry

A study of the effect of Graphene on the Fatigue Life of CuAlNi Shape Memory Alloy Abstract CuAlNi shape memory alloys (SMA) find usefulness in high temperature engineering applications. They have ease of production and are cheap in comparison with Nickel-Titanium alloys. The alloy is usually under cyclic load/stress but lacks excellent fatigue properties. In this study, the effect of graphene (C) on the fatigue life of CuNiAl SMA was investigated. The resulting S-N curves revealed that as the number of stress cycles increases, the magnitude of stress leading to fatigue failure reduces. CuAlNi SMA containing 0.3% graphene showed an improved fatigue life at 1649.25MPA. Design Expert Software version 13.0 was deployed to predict the interaction between fatigue life, percentage composition; of Cu, Al, Ni, graphene (C), and applied stress. These parameters (%Cu, %Al, %Ni, %C, σ) were significant model terms at p &lt; 0.05, indicating that they have significant effect on the fatigue life of SMA and the mathematical model indicated a good fit with R 2 of 0.9058. The developed model can be employed in fatigue life study of shape memory alloy containing a fourth addition such as graphene. SMA* ; Shape-memory alloy ; Materials science ; Graphene ; Nickel titanium ; Alloy ; Stress (linguistics) ; Composite material ; Titanium alloy ; Metallurgy ; Computer science ; Nanotechnology Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties
Source: Angewandte Chemie (article, 2022-05-12)
Field: Chemistry — Physical and Theoretical Chemistry

Marcin Lindner Abstract „I chose chemistry as a career because you can create and obtain many things, which are perhaps, at this specific moment, prepared only at your own fume hood … I am waiting for the day when someone will discover the tool which would help to make every day a way longer …“ Find out more about Marcin Lindner in his Introducing … Profile. Chose ; Chemistry ; Political science Various Chemistry Research Topics ; Cancer and biochemical research ; History and advancements in chemistry
Authors: Nestor Javier Castro Parra
Source: Universidad Industrial de Santander (article, 2022-07-30)
Field: Chemistry — Analytical Chemistry

Numerical modelling of hydrogen peroxide injection as an oxidizing agent in an in-situ combustion process En la presente investigación se estudió la inyección de una solución acuosa de peróxido de hidrógeno como agente oxidante en un proceso de Combustión In-Situ, para comprender los fenómenos que involucra y sus principales diferencias con respecto al proceso convencional de inyección de aire, mediante la simulación numérica de las mismas en dos escalas: Laboratorio, mediante pruebas RTO, y en los alrededores de un pozo inyector durante la etapa de ignición. El modelo numérico a escala de laboratorio fue desarrollado en MATLAB®®, partiendo de balances de materia y energía, y permitiendo: ajustar parámetros cinéticos estimados para representar la oxidación del crudo pesado, y comparar el comportamiento en pruebas RTO al inyectar aire y peróxido de hidrógeno. Durante la inyección de este último se observó una mayor liberación de energía provista, en parte, por la descomposición de dicho reactivo, y mayor velocidad en el desarrollo de las reacciones de oxidación del crudo pesado en estudio. Asimismo, la simulación conceptual de la ignición se realizó en un simulador comercial y como continuidad a una investigación previa, enfocada en el estudio de esta etapa clave mediante inyección de aire, apreciando que la inyección de peróxido de hidrógeno favorece las condiciones de ocurrencia de ésta a través de una mejora la distribución de la temperatura en el yacimiento, una mayor presión parcial del oxígeno y un incremento de la energía liberada en el yacimiento. Los resultados obtenidos demostraron que la inyección de peróxido de hidrógeno es una alternativa técnicamente más eficiente que la inyección convencional, considerando la energía adicional liberada en el proceso de descomposición del fluido inyectado y la disminución de la segregación gravitacional, proporcionando información sobre dicho proceso de inyección. Process (computing) ; Claus process ; Combustion ; Work (physics) Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Drilling and Well Engineering
Authors: Yongjie Zhang | Zhiwen Li | Bo Cui | Yongqi Zeng | Yingjie Huang | Yazhou Guo
Source: International Journal of Aerospace Engineering (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

Collision Analysis of the Motor and Camera in Light and Small UAVs Based on Experiment and Simulation For unmanned aerial vehicles (UAVs), their motor and camera are rigid components that are most likely causing damage in the event of a collision. Therefore, in the research of UAVs collision simulation, establishing accurate motor and camera FE models is the key step. Kinetic material tests were conducted for 7075 aluminum alloy, and an accurate material model was obtained. A test of motor and camera strike on plates was developed, and the dynamic response of the plates was obtained to verify the numerical method of UAV motor and camera strike on plates. Based on these, accurate FE models of motor and camera were established. In addition, the motor and camera were divided into element models with different sizes, and the influence of element size on calculation accuracy and efficiency was investigated. It is indicated that when the average size of the motor grid is less than 1.25 mm and the average size of the camera grid is less than 1 mm, a good balance could be achieved between calculation accuracy and calculation efficiency. Through comprehensive consideration, a 1.25 mm and a 1 mm mesh model were selected for the motor and the camera, respectively, to establish their finite element model which was then employed in the simulation of motor and camera strike on plates. The simulation results showed that the strain-time curve peak of the aluminum plate impacted by the motor had an error of 9.5% with the experimental result and that by the camera had an error of 9.7% with the experimental result. At the same time, the influences of speed and collision angle were investigated. It is indicated that the greater collision angle of the motor, the smaller collision angle of the camera, and the greater impact speed of both cause greater damage to the aluminum plate. The FE modelling method and collision simulation method of motor and camera proposed in this paper can greatly save the resources for testing the UAV performance through the practical structural strength test, especially for light and small UAVs. High-speed camera ; Video camera ; Finite element method ; Camera auto-calibration ; Camera resectioning ; Collision ; Computer science ; Grid ; Kinematics ; Simulation ; Computer vision ; Structural engineering ; Engineering ; Physics ; Geology ; Geodesy High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Transportation Safety and Impact Analysis
Authors: Benjamin Xu Shi | Venkat Kapil | Andrea Zen | Ji Chen | Ali Alavi | Angelos Michaelides
Source: The Journal of Chemical Physics (preprint, 2022-03-28)
Field: Materials Science — Materials Chemistry

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides The O vacancy (Ov) formation energy, E<sub>Ov</sub>, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density functional theory (DFT). However, it is well-recognized that standard DFT formulations (e.g., the generalized gradient approximation) are insufficient for modeling the Ov, requiring higher levels of theory. The embedded cluster method offers a promising approach to compute E<sub>Ov</sub> accurately, giving access to all electronic structure methods. Central to this approach is the construction of quantum(-mechanically treated) clusters placed within suitable embedding environments. Unfortunately, current approaches to constructing the quantum clusters either require large system sizes, preventing application of high-level methods, or require significant manual input, preventing investigations of multiple systems simultaneously. In this work, we present a systematic and general quantum cluster design protocol that can determine small converged quantum clusters for studying the Ov in metal-oxides with accurate methods, such as local coupled cluster with single, double, and perturbative triple excitations. We apply this protocol to study the Ov in the bulk and surface planes of rutile TiO<sub>2</sub> and rock salt MgO, producing the first accurate and well-converged determinations of E<sub>Ov</sub> with this method. These reference values are used to benchmark exchange-correlation functionals in DFT, and we find that all the studied functionals underestimate E<sub>Ov</sub>, with the average error decreasing along the rungs of Jacob's ladder. This protocol is automatable for high-throughput calculations and can be generalized to study other point defects or adsorbates. Cluster (spacecraft) ; Density functional theory ; Quantum ; Protocol (science) ; Benchmark (surveying) ; Coupled cluster ; Embedding ; Oxide ; Cluster expansion ; Physics ; Chemistry ; Materials science ; Statistical physics ; Quantum mechanics ; Computer science ; Molecule Catalytic Processes in Materials Science ; Electronic and Structural Properties of Oxides ; Copper-based nanomaterials and applications
Authors: Christopher Nellis | Céline Hin
Source: arXiv (Cornell University) (preprint, 2022-02-08)
Field: Materials Science — Materials Chemistry

Kinetic Monte Carlo Modelling of Nano-oxide Precipitation and its Associated Stability under Neutron Irradiation for the Fe-Ti-Y-O system While developing nuclear materials, predicting their behavior under long-term irradiation regimes spanning decades poses a significant challenge. We developed a novel Kinetic Monte Carlo (KMC) model to explore the precipitation behavior of Y-Ti-O oxides along grain boundaries within nanostructured ferritic alloys (NFA). This model also assessed the response of the oxides to neutron irradiation, even up simulated radiation damage levels in the desired long dpa range for reactor components. Our simulations investigated how temperature and grain boundary sinks influenced the oxide characteristics of a 12YWT-like alloy during heat treatments at 1023 K, 1123 K, and 1223 K. The oxide characteristics observed in our simulations were in good agreement with existing literature. Furthermore, the impact of grain boundaries on precipitation was found to be minimal. The resulting oxide configurations and positions were used in subsequent simulations that exposed them to simulated neutron irradiation to a total accumulated dose of 8 dpa at three temperatures: 673 K, 773 K, and 873 K, and at dose rates of 10^(-3), 10^(-4), and 10^(-5) dpa/s. This demonstrated the expected inverse relationship between oxide size and dose rate. In a long-term irradiation simulation at 873 K and 10^(-3) dpa/s was taken out to 66 dpa and found the oxides in the vicinity of the grain boundary were more susceptible to dissolution. Additionally, we conducted irradiation simulations of a 14YWT-like alloy to reproduce findings from neutron irradiation experiments. The larger oxides in the 14YWT-like alloy did not dissolve and displayed stability similar to the experimental results. Kinetic Monte Carlo ; Monte Carlo method ; Precipitation ; Nano- ; Materials science ; Irradiation ; Neutron ; Oxide ; Stability (learning theory) ; Statistical physics ; Neutron irradiation ; Nuclear physics ; Physics ; Computer science ; Metallurgy ; Mathematics ; Composite material ; Statistics ; Meteorology Thermal and Kinetic Analysis ; Nuclear Materials and Properties ; Iron and Steelmaking Processes
Authors: Shiyu Deng | Chen, Siyu | S. S. Saxena | Artacho, Emilio | Saxena, Siddharth S
Source: arXiv (Cornell University) (preprint, 2022-09-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties FePS$_3$ is a prototype van der Waals layered antiferromagnet and a Mott insulator under ambient conditions, which has been recently reported to go through a pressure-induced dimensionality crossover and an insulator-to-metal transition. These transitions also lead to the appearance of a novel magnetic metallic state. To further understand these emergent structural and physical properties, we have performed a first-principles study using van der Waals and Hubbard $U$ corrected density functional theory including a random structure search. Our computational study attempts to interpret the experimental coexistence of the low- and intermediate-pressure phases and we predict a novel high-pressure phase with distinctive dimensionality and different possible origins of metallicity. van der Waals force ; Antiferromagnetism ; Condensed matter physics ; Curse of dimensionality ; Density functional theory ; Mott insulator ; Ambient pressure ; Materials science ; Physics ; Thermodynamics ; Quantum mechanics ; Molecule ; Computer science Iron-based superconductors research
Authors: Team Editorial Edukimia
Source: EduKimia (article, 2022-10-07)
Field: Chemistry — Physical and Theoretical Chemistry

Edukimia Vol 4 No 2 - Juli 2022 - Editorial - Front Cover, TOC, Editorial Edukimia Vol 4 No 2 - Juli 2022 - Editorial - Front Cover, TOC, Editorial Front cover ; Cover (algebra) ; Front (military) ; Geology ; Engineering ; Oceanography ; Mechanical engineering Various Chemistry Research Topics ; Innovative Educational Technologies ; Education and Vocational Training
Authors: Emir Esim | Emre Benzer | Emine Erikli
Source: The European Journal of Research and Development (article, 2022-12-31)
Field: Materials Science — Polymers and Plastics

Block Sponge Compression and Packaging System Design and Analysis with Finite Element Method In today's sponge industry, sponges are large and take up space, so there is an excessive amount of shipments for delivery. For this reason, there is a need for a system that can pack the sponge in order to reduce the height of the sponge and to ensure the shipment of more products at once, in order to compress the sponge and prevent it from returning to its original state. In this study, the design and analysis of the sponge compression and packaging system, which will reduce the height of the sponge by 10 times, has been made. Soldiworks program was used to model this system. The structural analysis of the system was examined with the help of the widely used Ansys Workbench 18.1 program, that is, the stress, deflection and safety coefficient values of the system elements were obtained. As a result of the analysis, it was concluded that the designed system can be used safely in the compression and packaging operations of sponges up to 28 density. Workbench ; Sponge ; Finite element method ; Structural engineering ; Deflection (physics) ; Compression (physics) ; Engineering ; Computer science ; Mechanical engineering ; Materials science ; Composite material ; Geology Natural Fiber Reinforced Composites ; Electrospun Nanofibers in Biomedical Applications ; Cellular and Composite Structures
Authors: Ghazvini Kamala Adil
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-12-28)
Field: Chemistry — Organic Chemistry

STUDY OF PHOSTATIC ACID AND AMMOPHOS ACQUISITION BASED ON USED SULPHATE ACID Of extractive phosphoric acid and ammophos based on low-quality, cheap Mazidaği (Turkey) phosphorite and waste sulfuric acid in one unit, unlike the existing technology, was developed using the results of laboratory research. The description of the process carried out according to the new technological scheme was given, the parameters of the technological regime were analyzed, and the quality indicators of the received product were determined. It was found that the proposed technological scheme allows to reduce production costs and produce better quality products. Chemistry ; Chromatography Chemical Synthesis and Reactions ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Alina Bianca Pop | Aurel Mihail Țîțu | J Wang | X Zhang | Wang | A Jain | Y Shrivastava | G Bolar | S Joshi | M Wan | X Dang | W Zhang | Y Yang | J Feng | Y Ma | I Hanif | M Aamir | N Ahmed | S Maqsood | R Muhammad | R Akhtar | I Hussain | M Tolouei-Rad | K Giasin | A Vafadar | S Alagarsamy | N Rajakumar | S Zahoor | N Mufti | M Saleem | M Mughal | M Qureshi | S Wojciechowski | R Maruda | S Barrans | Nieslony | P Krolczyk | P Mukherjee | Ray
Source: International Journal of Mechatronics and Applied Mechanics (article, 2022-07-13)
Field: Materials Science — General Materials Science

VERIFICATION OF THE NORMAL DISTRIBUTION OF EXPERIMENTAL DATA OBTAINED BY MILLING OF ALUMINUM ALLOYS In this scientific paper, the research problem addressed is based on the organization of a cylindrical-frontal milling process in well-established conditions, eliminating as much as possible the disturbing external influences. The general objective of the research is to make measurements of the roughness of the surface determined longitudinally and transversely on the machined surface of an aluminum semi-finished product. By measuring this amount of analysis of the quality of the processed surface, a series of links can be deduced between the analyzed factors: cutting speed, cutting depth and feed rate and the laws governing the cutting process. The value of the results obtained from the research, the cost, and the duration of the research program, depend on the choice of methods, means and techniques of investigation, the organization of the stages of experimentation and the way of processing the results. In this sense, the Shapiro-Wilk test was chosen as the statistical method of data analysis to verify the normal distribution of experimental data. The last part of the paper presents the essential conclusions that highlight the importance of adopting this approach to research and the opening of new fields of study. Aluminium ; Distribution (mathematics) ; Materials science ; Metallurgy ; Mathematics ; Mathematical analysis Material Properties and Applications
Authors: Nelly Safitri | Suprihardi Suprihardi | Ridwan Ridwan | Teuku Rihayat | Nurhanifa Aidy | Een Setiawati
Source: Jurnal Sains dan Teknologi Reaksi (article, 2022-12-05)
Field: Chemistry — Organic Chemistry

DISTILASI MINYAK GAHARU UNTUK BAHAN BAKU MINYAK WANGI DENGAN MEMANFAATKAN SUMBER ENERGI MATAHARI (PHOTOVOLTAIC) ABSTRAKPemanfaatan sistem photovoltaic untuk mendapatkan enegi listrik dengan menggunakan sistem photovoltaic. Sistem Photovoltaic merupakan suatu modul yang digunakan untuk menyerap panas yang terpapar oleh sinar matahari yang diubah menjadi energi listrik. Tujuan dari peneilitian ini adalah penggunaan modul (panel surya) dengan kapasitas 100 wp dapat menyerap panas yang dikonversikan menjadi energi listrik sebanyak 100 watt/jam yang nantinya diharapkan dapat menjadi penganti listrik konvensional yang akan dimanfaatkan untuk proses penyulingan. Perlakuan yang dilakukan dengan memvariasi waktu penyulingan minyak gaharu divariasikan dalam 3 jam, 4,5 jam dan 6 jam dan waktu perendaman bahan baku juga divariasikan dalam 14 hari, 16 hari, 18 hari dan 20 hari. Pengujian minyak nilam hasil penyulingan menggunakan solarcell dengan memanfaatkan metode photovoltaic untuk analisa senyawa menggunakan kromatografi Gas-Spektrometri Massa (GC-MS) senyawa kimia yang terindentifikasi memiliki % luas terbesar adalah gualiol yaitu sebesar 52,75%, selinene sebesar 17,80% dan panasinsen yaitu sebesar 5,90%. Pelakuan perendaman selama 18 hari dengan waktu operasi selama 6 jam. Sedangkan pada pengujian kerapatan dari minyak gaharu diperoleh nilai tertinggi pada waktu destilat selama 3 jam dengan lama perendaman 16 hari yaitu sebesar 0,8894 kg/cm3. Waktu penyulingan berpengaruh terhadap berat jenis minyak, semakin lama proses penyulingan maka, semakin meningkat berat jenis yang diperoleh. Kata kunci : Penyulingan; Essensial oil; Photovoltaic; Physics Wood and Agarwood Research ; African Botany and Ecology Studies ; Remote Sensing and Land Use