jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vishnu P. Yadav | Anil Kumar Chandrakar
Source: Transactions on Energy Systems and Engineering Applications (article, 2024-09-19)
Field: Chemistry — Inorganic Chemistry

Extraction of 4-HBA utilizing renewable and conventional solvents The valuable chemical 4-hydroxybenzoic acid (4-HBA), the phenolic compound of carboxylic acid possesses promise as an antioxidant, antifungal, anticancer, antidiabetic, and cardioprotective properties. 4-HBA has promising uses in the pharmaceutical, cosmetic, and plastic sectors, making it worthwhile to recover. Using renewable solvent like Karanja oil and traditional solvents like n-Butanol, and Di-chlorobenzene, the experimental tests were carried out to separate 4-hydroxybenzoic acid from solute mixed aqueous solution. Parameters including the distribution coefficient KD, the percentage extraction efficiency %E, the partition coefficient P, and the dimerization constant D were discovered and associated with several solvent physicochemical features while evaluating the equilibrium for this physical extraction experiment. The following parametric values were obtained for KD and %E: n-Butanol (1.704, 63.02%)&gt; Karanja oil (0.810, 44.75%) &gt; Di-chlorobenzene (0.555, 35.69%). Extraction (chemistry) ; Renewable energy ; Internal medicine ; Chromatography ; Medicine ; Chemistry ; Pulp and paper industry ; Engineering ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Medical Imaging Techniques and Applications
Authors: David Moss
Source: Preprints.org (preprint, 2024-04-08)
Field: Materials Science — Materials Chemistry

Graphene Oxide 2D Films for Integrated Thermo-Optic Devices Efficient heat management and control in optical devices, facilitated by advanced thermo-optic materials, is critical for many applications such as photovoltaics, thermal emitters, mode-locked lasers, and optical switches. Here, we investigate the thermo-optic properties of 2D graphene oxide (GO) films by precisely integrating them onto microring resonators (MRRs) with control over the film thicknesses and lengths. We characterize the refractive index, extinction coefficient, thermo-optic coefficient, and thermal conductivity of for the GO films with different layer numbers and degrees of reduction, including reversible reduction and enhanced optical bistability induced by photo-thermal effects. Experimental results show that the thermo-optic properties of 2D GO films vary widely with the degree of reduction, with significant polarization anisotropy, enabling efficient polarization sensitive devices. The versatile thermo-optic response of 2D GO substantially expands the scope of functionalities and devices that can be engineered, making it promising for a diverse range of thermo-optic applications. Graphene ; Oxide ; Materials science ; Optoelectronics ; Nanotechnology ; Graphene oxide paper ; Business ; Engineering physics ; Engineering ; Metallurgy Graphene research and applications ; 2D Materials and Applications
Authors: XU Teng | DENG Chunyang | RAN Jiaqi | GONG Feng | TANG Heng
Source: Journal of Mechanical Engineering (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Research Progress on Strain Rate Effect and Dynamic Constitutive of Metals 摘要： 绝大多数金属均存在复杂的应变率效应，屈服强度和流变应力在不同应变速率下的值不同，不同应变速率范围内应力变化趋势也会不同，表现为应变率强化效应和应变率弱化效应。应变速率影响着金属材料的宏观力学性能以及内部微观组织结构，不同变形速度下的金属材料塑性变形行为存在明显差异。在板材高速拉深等高速冷成形过程中，材料局部应变速率的提升将导致该区域内塑性变形功转化为热量造成瞬时温升，局部的高温高压使材料的拉深成形性能和表面质量受到不同程度的影响。在金属板材高速成形领域，建立考虑应变率效应以及绝热温升效应影响的动态本构模型是准确获取材料力学行为响应、实现形性一体化高精密成形的重要前提。综述金属应变率效应以及应变速率对金属塑性变形行为的影响，并对金属动态力学行为和动态本构模型研究进展进行了总结，着重对唯象本构、物理本构、人工神经网络本构这三类模型的研究工作，以及流变应力的应变率效应进行了论述和分析，最后就金属应变率效应研究和构建金属高速成形动态本构关系研究工作中的不足进行了总结讨论，为开展金属高速成形动态本构相关的研究工作给出了一定的建议和展望。 Strain rate ; Strain (injury) ; Constitutive equation ; Dynamic strain aging High-Velocity Impact and Material Behavior ; Microstructure and mechanical properties ; Metal Forming Simulation Techniques
Authors: Christian Julius Wijaya | Felycia Edi Soetaredjo | Maria Yuliana | Shella Permatasari Santoso | Sandy Budi Hartono | Wenny Irawaty | Jenni Lie | Jindrayani Nyoo Putro | Chintya Gunarto | Nathania Puspitasari | Suryadi Ismadji | Setiyo Gunawan
Source: Indonesian Journal of Chemistry (article, 2024-10-01)
Field: Chemistry — Inorganic Chemistry

Optimum and Green Fabrication of MIL-100(Fe) for Crystal Violet Dye Removal from Aqueous Solution MIL-100(Fe) was prepared and subsequently used to remove crystal violet dye from aqueous solutions simulating dye-containing wastewater in the environment. In the future, it is aimed that MIL-100(Fe) can be used in managing dye-containing wastewater in the environment and reducing the negative impacts it can cause. Here, MIL-100(Fe) fabrication needs to be optimized to obtain optimum process conditions, which are environmentally friendly and can produce MIL-100(Fe) with the best characteristics. This study focused on optimizing the fabrication of MIL-100(Fe), which is a type of MOF with good chemical stability, thermal stability, and flexible structure. In this study, the room-temperature fabrication of MIL-100(Fe) was established using a ligand-to-metal molar ratio of 0.95 and an acetic acid concentration of 5.1 vol% for 6.2 h. The optimum MIL-100(Fe) was tested for crystal violet removal and provided an optimum removal capacity of 182.66 ± 3.81 mg/g. Statistical approaches are used to investigate the independent parameters and their interactions contributing to MIL-100(Fe) formation. Chemistry ; Fabrication ; Crystal violet ; Aqueous solution ; Crystal (programming language) ; Chemical engineering ; Nuclear chemistry ; Physical chemistry Pigment Synthesis and Properties
Authors: Misha Ivanov | J. Pereiro
Source: Ultramicroscopy (article, 2024-08-06)
Field: Materials Science — Materials Chemistry

Autoencoder latent space sensitivity to material structure in convergent-beam low energy electron diffraction The convergent-beam low energy electron diffraction technique has been proposed as a novel method to gather local structural and electronic information from crystalline surfaces during low-energy electron microscopy. However, the approach suffers from high complexity of the resulting diffraction patterns. We show that Convolutional Autoencoders trained on CBLEED patterns achieve a highly structured latent space. The latent space is then used to estimate structural parameters with sub-angstrom accuracy. The low complexity of the neural networks enables real time application of the approach during experiments with low latency. Autoencoder ; Electron diffraction ; Diffraction ; Low-energy electron diffraction ; Sensitivity (control systems) ; Space (punctuation) ; Convolutional neural network ; Materials science ; Energy (signal processing) ; Low energy ; Optics ; Computer science ; Computational physics ; Physics ; Artificial neural network ; Artificial intelligence ; Atomic physics ; Electronic engineering ; Quantum mechanics ; Engineering Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Engrid Juni Astuti | Slamet Ibrahim | Muhammad Ali Zulfikar | Sophi Damayanti
Source: Indonesian Journal of Chemistry (article, 2024-04-01)
Field: Chemistry — Organic Chemistry

A Deep Overview of Anticoagulant Drugs: Recent Synthesis and Their Activity Assay During the unprecedented COVID-19 pandemic, anticoagulant drugs have emerged as a crucial component of treatment alongside antivirus medications. Patients with severe COVID-19 frequently have critical conditions marked by blood clot development, necessitating the administration of anticoagulants. This review aims to provide a comprehensive overview of various anticoagulant drugs, their synthesis methods, and assays employed to predict their anticoagulant activity. Notable anticoagulant categories frequently utilized include oral anticoagulants heparin, non-vitamin K antagonists, and vitamin K antagonists. In recent years, the development of new anticoagulants has seen a shift towards a multifaceted approach that combines in silico prediction with in vitro and in vivo assays. In silico prediction techniques play a pivotal role in the initial screening process. This integrated approach has yielded promising results, paving the way for the synthesis of novel anticoagulant candidates, as substantiated by a battery of in vitro, in vivo, and ex-vivo tests. Anticoagulant ; Pharmacology ; Medicine ; Internal medicine Synthesis of β-Lactam Compounds
Authors: Ivan Vrban | Damir Šahnić | Nenad Bolf
Source: Tehnički glasnik (article, 2024-07-15)
Field: Materials Science — Materials Chemistry

Artificial Neural Network Models for Solution Concentration Measurement during Cooling Crystallization of Ceritinib The development of a quantitative in-line UV spectroscopic method for monitoring of solute concentration during the crystallization process of the active pharmaceutical ingredient (API), ceritinib is described. The method is based on artificial neural networks (ANN). A seeded cooling crystallization process of ceritinib from tetrahydrofuran was studied as a model system. The model was constructed from collected ATR-UV spectra and temperature records within the metastable zone. The collected spectra were preprocessed with the first derivative using the Savitzky-Golay filter. ANN models with different architectures were created and the optimal architecture was chosen based on the root mean square error of prediction (RMSEP) criterion. In addition, ANN models were compared with the models obtained by the linear partial least squares regression (PLSR). Due to the nonlinear relationship in the data set, ANN models predict the solution concentration with higher accuracy compared to linear models. The developed models were successfully used in real-time solution concentration measurement during ceritinib crystallization along with a supersaturation control module developed in-house. Crystallization ; Supersaturation ; Artificial neural network ; Partial least squares regression ; Biological system ; Mean squared error ; Filter (signal processing) ; Linear regression ; Materials science ; Algorithm ; Computer science ; Mathematics ; Chemistry ; Artificial intelligence ; Machine learning ; Statistics ; Organic chemistry Crystallization and Solubility Studies ; Spectroscopy and Chemometric Analyses ; Analytical Chemistry and Chromatography
Authors: Helge Hecht | Wudmir Y. Rojas | Zargham Ahmad | Aleš Křenek | Jana Klánová | Elliott J. Price
Source: ChemRxiv (preprint, 2024-03-24)
Field: Chemistry — Spectroscopy

Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals There is a lack of experimental electron ionization high-resolution mass spectra available to assist compound identification. The in silico generation of mass spectra by quantum chemistry can aid annotation workflows, in particular to support the identification of compounds that lack experimental reference spectra, such as environmental chemicals. We present an open-source, semi-automated workflow for the in silico prediction of electron ionization high-resolution mass spectra based on the QCxMS software. The workflow was applied to predict the spectra of 367 environmental chemicals and accuracy evaluated by comparison to experimental reference spectra acquired. The molecular flexibility, number of rotatable bonds and number of electronegative atoms of a compound were negatively correlated with prediction accuracy. Few analytes are predicted to sufficient accuracy for the direct application of predicted spectra in spectral matching workflows. The m/z values of the top 5 most abundant ions of predicted spectra rarely match ions in experimental spectra, evidencing the disconnect between simulated fragmentation pathways and empirical reaction mechanisms. Mass spectrum ; Ionization ; Electron ionization ; Electron ; Spectral line ; Quantum chemistry ; Chemistry ; Atomic physics ; Environmental chemistry ; Mass spectrometry ; Chemical physics ; Physics ; Ion ; Quantum mechanics ; Organic chemistry ; Reaction mechanism ; Catalysis Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Advanced Chemical Sensor Technologies
Authors: Ebru Çokay | Serkan Eker | Ecem Taşkın
Source: Heliyon (article, 2024-09-01)
Field: Chemistry — Organic Chemistry

Treatment of table olive processing wastewater with US/UV processes Agroindustry factory's such as the table olive industry etc. that gain importance in the economies of Mediterranean countries. Conventional treatment methods are not effective for treating table olive processing wastewater due to its unique composition. Ultrasound/Ultraviolet light (US/UV) oxidation was used to treat wastewater of table olive industry to improve hydroxyl radicals and enhance organic compound removals. A statistical experimental design was used on table olive processing wastewater to examine the effects of the UV/US oxidation process. The highest removal efficiency for chemical oxygen demand, total organic carbon, color, suspended solids and phenol were obtained as 64 %, 52 % 60 %, 87.5 % and 22.3 %, respectively. These results were obtained under optimal conditions of 20 min reaction time for ultrasound process, intensity of 50 W/cm<sup>2</sup>, and 20 min reaction time for ultraviolet process in the US/UV process. The study also showed that the ultrasound/ultraviolet oxidation process resulted in small reaction time and low chemical requirements. Sludge production and operational cost decreased at best experimental conditions due to small reaction time and low chemical requirement. Wastewater ; Table (database) ; Olive oil ; Environmental science ; Pulp and paper industry ; Engineering ; Process engineering ; Waste management ; Computer science ; Chemistry ; Food science ; Data mining Edible Oils Quality and Analysis ; Dye analysis and toxicity
Authors: Gaurav Harsha | Vibin Abraham | Ming Wen | Dominika Zgid
Source: arXiv (Cornell University) (preprint, 2024-06-26)
Field: Chemistry — Spectroscopy

Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an unbiased and equitable comparison, we have implemented all the schemes with the same underlying Matsubara formalism, while employing Gaussian orbitals to describe the system. Aiming to assess and compare different GW schemes, we analyze band gaps in semiconductors and insulators, as well as ionization potentials in molecules. Our findings reveal that for solids, the different self-consistency schemes perform very similarly. However, for molecules, full self-consistency outperforms all other approximations, i.e., the one-shot and quasiparticle self-consistency GW schemes. Our work highlights the importance of implementation details when comparing different GW methods. By employing state-of-the-art fully self-consistent, finite temperature GW calculations, we have successfully addressed discrepancies in the existing literature regarding its performance. Our results also indicate that when stringent thresholds are imposed, the scGW method consistently yields accurate results. Quasiparticle ; Atomic orbital ; Gaussian ; Physics ; Statistical physics ; Quantum mechanics Advanced NMR Techniques and Applications ; Acoustic Wave Resonator Technologies ; Characterization and Applications of Magnetic Nanoparticles
Authors: CH Sakhinamma | Yogesh Chandra | M. S. Swapna
Source: International Journal of Pharmacy and Pharmaceutical Science (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Application of gas chromatography in environmental analysis: Recent methods for detecting pollutants Gas chromatography is a term used to describe the group of analytical separation techniques used to analyze volatile substances in the gas phase. In gas chromatography, the components of a sample are dissolved in a solvent and vaporized in order to separate the analytes by distributing the sample between two phases: a stationary phase and a mobile phase. The mobile phase is a chemically inert gas that serves to carry the molecules of the analyte through the heated column. Gas chromatography is one of the sole forms of chromatography that does not utilize the mobile phase for interacting with the analyte. The stationary phase is either a solid adsorbent, termed gas-solid chromatography (GSC), or a liquid on an inert support, termed gas-liquid chromatography (GLC). Gas chromatography is an instrumental technique used forensically in drug analysis, arson, toxicology analyses of other organic compounds. Pollutant ; Gas chromatography ; Environmental analysis ; Environmental science ; Environmental chemistry ; Chromatography ; Chemistry ; Organic chemistry Analytical Chemistry and Chromatography ; Toxic Organic Pollutants Impact
Authors: Chris Bell | Axel Egon | Ralph Shad
Source: Preprints.org (preprint, 2024-07-30)
Field: Materials Science — General Materials Science

Development of High-Temperature Structural Materials for Gas Turbines The advancement of high-temperature structural materials is crucial for the efficiency and performance of modern gas turbines, which are widely used in aviation and power generation. This paper explores the development and optimization of materials capable of withstanding extreme temperatures, mechanical stresses, and corrosive environments within turbine engines. The focus is on nickel-based superalloys, ceramic matrix composites (CMCs), and emerging materials such as high entropy alloys (HEAs) and refractory metals. Nickel-based superalloys are the current standard due to their excellent high-temperature strength and creep resistance, while CMCs offer potential for weight reduction and improved thermal efficiency. High entropy alloys, characterized by their unique multi-component systems, present promising properties including high strength and oxidation resistance at elevated temperatures. Additionally, advances in coating technologies and additive manufacturing are enhancing the durability and performance of these materials. The paper also discusses the challenges associated with material development, including the trade-off between strength and ductility, manufacturing complexities, and the need for long-term performance data. Future research directions are identified, focusing on the integration of computational materials science and advanced characterization techniques to accelerate the discovery and implementation of next-generation high-temperature materials. The successful development of these materials is essential for improving the efficiency and reducing the environmental impact of gas turbines. Gas turbines ; Environmental science ; Materials science ; Mechanical engineering ; Engineering Material Properties and Applications ; Advanced Power Generation Technologies ; Rocket and propulsion systems research
Authors: Lukas Conrads | Florian Bontke | Andreas Mathwieser | Paul Buske | Matthias Wuttig | Robert Schmitt | Carlo Holly | Thomas Taubner
Source: arXiv (Cornell University) (preprint, 2024-08-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Infrared Beam-shaping on Demand via Tailored Geometric Phase Metasurfaces employing the Plasmonic Phase-Change Material In3SbTe2 Conventional optical elements are bulky and limited to specific functionalities, contradicting the increasing demand of miniaturization and multi-functionalities. Optical metasurfaces enable tailoring light-matter interaction at will, especially important for the infrared spectral range which lacks commercially available beam-shaping elements. While the fabrication of those metasurfaces usually requires cumbersome techniques, direct laser writing promises a simple and convenient alternative. Here, we exploit the non-volatile laser-induced insulator-to-metal transition of the plasmonic phase-change material In3SbTe2 (IST) for optical programming of large-area metasurfaces for infrared beam-shaping. We tailor the geometric phase of metasurfaces with rotated crystalline IST rod antennas to achieve beam steering, lensing, and beams carrying orbital angular momenta. Finally, we investigate multi-functional and cascaded metasurfaces exploiting enlarged holography, and design a single metasurface creating two different holograms along the optical axis. Our approach facilitates fabrication of large-area metasurfaces within hours, enabling rapid-prototyping of customized infrared meta-optics for sensing, imaging and quantum information. Plasmon ; Phase change ; Phase (matter) ; On demand ; Materials science ; Beam (structure) ; Infrared ; Optics ; Optoelectronics ; Nanotechnology ; Engineering physics ; Physics ; Computer science ; Multimedia Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Optical Wireless Communication Technologies
Authors: Zhiyi Ji | Honggao Liu | Jieqing Li | Yuanzhong Wang
Source: Food Science & Nutrition (article, 2024-08-06)
Field: Chemistry — Analytical Chemistry

The method based on <scp>ATR</scp>‐<scp>FTIR</scp> spectroscopy combined with feature variable selection for the boletus species and origins identification Wild boletus mushrooms, which are macrofungi of the phylum Basidiomycetes, are a nutritious and unique natural food that is widely enjoyed. Since boletus are consumed with problems of indistinguishable toxic and non-toxic species and heavy metal enrichment, their species identification and traceability are crucial in ensuring quality and safety of consumption. In this study, the attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy technique combined with three feature variable extraction methods, manual selection method, semi-manual selection method, and algorithm method, were used to improve the accuracy and computational speed of the model identification, and the models were established for the identification of boletus species with an accuracy of up to 100% as well as for the identification of boletus origin with an accuracy of 86.36%. It was found that the best methods to improve the accuracy of the models were semi-manual selection, manual selection and algorithmic selection in that order. This study can provide rapid and accurate species identification and origin traceability of wild boletus, and provide theoretical basis for the rational use of feature variable selection methods. Boletus ; Feature selection ; Selection (genetic algorithm) ; Traceability ; Identification (biology) ; Biological system ; Computer science ; Chemistry ; Artificial intelligence ; Biology ; Food science ; Botany Spectroscopy and Chemometric Analyses ; Fungal Biology and Applications ; Fermentation and Sensory Analysis