jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luca Da Lio | Andrea Lazzaretto
Source: Energies (article, 2022-07-11)
Field: Materials Science — Materials Chemistry

Remote Power Generation for Applications to Natural Gas Grid: A Comprehensive Market Review of Techno-Energetic, Economic and Environmental Performance The operation of natural gas grids requires electric-powered devices as data acquisition and control systems, surveillance and communication appliances, etc., often located in remote, unpopulated off-the-grid areas, where there is no personnel for surveillance, and maintenance costs are prohibitive. The literature on the power generating systems for these devices is limited to specific applications without a comparison between competing technologies, making their choice a difficult task for natural gas operators. This work presents a comprehensive up-to-date survey of market available technologies for remote power generation in the range of 20–1000 W for gas grid applications: thermoelectric generators, solid acid, direct methanol and solid oxide fuel cells, Stirling engines and microturbines. The work aims at sorting the technologies by techno-energetic, economic and environmental performance while providing specific technological characteristics and limitations. The results indicate well-defined ranges of power in which only some of the technologies are suitable and have very different efficiencies (3–30%). The capital cost of equal power technologies is similar (EUR 5000–30,000) and roughly linear with power (34.8Pel + EUR 6553), whereas operation costs (10–120 cEUR/kWh) and lifetime (0.5–20 yr) significantly depend on the technology. The indications of this review may constitute helpful guidelines to choose properly power generation systems for remote applications. Capital cost ; Computer science ; Natural gas ; Work (physics) ; Electric power system ; Electricity generation ; Electric power ; Grid ; Sorting ; Automotive engineering ; Process engineering ; Environmental science ; Systems engineering ; Power (physics) ; Electrical engineering ; Engineering ; Mechanical engineering ; Waste management Advanced Thermoelectric Materials and Devices ; Advanced battery technologies research ; Hybrid Renewable Energy Systems
Authors: Barış Demir | Kim Young Chan | Sébastien Livi
Source: Polymers (article, 2022-11-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rational Design of Solid Polymer Electrolyte Based on Ionic Liquid Monomer for Supercapacitor Applications via Molecular Dynamics Study The safety concern arising from flammable liquid electrolytes used in batteries and supercapacitors drives technological advances in solid polymer electrolytes (SPEs) in which flammable organic solvents are absent. However, there is always a trade-off between the ionic conductivity and mechanical properties of SPEs due to the lack of interaction between the ionic liquid and polymer resin. The inadequate understanding of SPEs also limits their future exploitation and applications. Herein, we provide a complete approach to develop a new SPE, consisting of a cation (monomer), anion and hardener from ions-monomers using molecular dynamics (MD) simulations. The results show that the strong solid-liquid interactions between the SPE and graphene electrode lead to a very small gap of ∼5.5 Å between the components of SPE and electrode, resulting in a structured solid-to-liquid interface, which can potentially improve energy storage performance. The results also indicated the critical role of the mobility of free-standing anions in the SPE network to achieve high ionic conductivity for applications requiring fast charge/discharge. In addition, the formations of hardener-depleted regions and cation-anion-poor/rich regions near the uncharged/charged electrode surfaces were observed at the molecular level, providing insights for rationally designing the SPEs to overcome the boundaries for further breakthroughs in energy storage technology. Electrolyte ; Supercapacitor ; Ionic liquid ; Polymer electrolytes ; Monomer ; Polymer ; Materials science ; Rational design ; Chemical engineering ; Molecular dynamics ; Ionic bonding ; Polymer chemistry ; Polymer science ; Ionic conductivity ; Nanotechnology ; Organic chemistry ; Ion ; Chemistry ; Electrochemistry ; Computational chemistry ; Electrode ; Physical chemistry ; Composite material ; Engineering Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Conducting polymers and applications
Authors: Liping Wang | Gonghao Liu | Mingyu Zhang | Kun Luo | Ya Pang
Source: Nanomaterials (article, 2022-12-09)
Field: Chemistry — Organic Chemistry

Reduced Graphene Oxide-Coated CuFeO2 with Fenton-like Catalytic Degradation Performance for Terramycin A novel Fenton-like catalyst made of reduced graphene oxide-coated CuFeO<sub>2</sub> (rGO-coated CuFeO<sub>2</sub>) was synthesized by the hydrothermal reaction method to remove terramycin from aqueous solutions. The catalytic degradation performance of rGO-coated CuFeO<sub>2</sub> for terramycin was verified with H<sub>2</sub>O<sub>2</sub> activation. The characterization reveals that rGO-coated CuFeO<sub>2</sub> has a micro- and mesoporous structure, with groups such as C=C/C-C, CH<sub>2</sub>-CO, and HO-C=O found on the surface. The Fenton-like catalytic degradation of terramycin by rGO-coated CuFeO<sub>2</sub> was in line with the pseudo-second-order kinetic model, and the elevated temperature accelerated the reaction. Terramycin was catalytically degraded by rGO-coated CuFeO<sub>2</sub> in two steps: terramycin was first adsorbed by rGO, and then Fenton-like degradation took place on its surface. This research presents new insight into the design and fabrication of Fenton-like catalysts with enhanced performance. Catalysis ; Degradation (telecommunications) ; Materials science ; Graphene ; Oxide ; Chemical engineering ; Hydrothermal circulation ; Adsorption ; Nanotechnology ; Chemistry ; Computer science ; Metallurgy ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Copper-based nanomaterials and applications
Authors: Elizabeth Contreras‐López | Judith Jaimez‐Ordaz | Itzel UGARTE-BAUTISTA | Juan Ramírez Godínez | Luis Guillermo González-Olivares | Laura García‐Curiel | Jesús Guadalupe Pérez‐Flores
Source: Food Science and Technology (article, 2022-01-01)
Field: Chemistry — Analytical Chemistry

Use of image analysis to determine the shelf-life of an apple compote with wine This research aimed to understand how the storage conditions change the appearance of an apple compote added with white wine (ACWW) during storage at different temperatures (20, 30, and 40 °C) for 63 days. Microbiological quality, color parameters, and pH were monitored. The CIE L*, a*, and b* color variables were measured through image analysis. The parameters associated with the color changes during storage were the most critical quality indices of the ACWW, especially the overall color difference (ΔE), since it presented the larger velocity constants, fitting to the first-order reaction kinetic model. Therefore, ΔE was selected as a critical parameter to estimate shelf-life but fitted with the first-order fractional conversion model, which provided a shelf-life of 45.64 days at 20 °C. The shelf-life decreased with increasing storage temperature. In conclusion, the results demonstrated the applicability of the image analysis and the kinetics-based accelerated shelf-life testing approach to obtain faster insight into quality attributes changes, mainly color changes in compotes and similar products. Shelf life ; Wine ; White Wine ; Mathematics ; Food science ; Environmental science ; Biological system ; Chemistry ; Biology Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Fermentation and Sensory Analysis
Authors: Jiong‐Bo Chen | Sheng-Yu Lin | Naveed Ahmad | Chung‐Feng Jeffrey Kuo
Source: Polymers (article, 2022-09-28)
Field: Materials Science — Polymers and Plastics

Design of Acrylate-Terminated Polyurethane for Nylon Seamless Bonding Fabric Part I: Design of the End-Capping Thermoplastic Polyurethane Adhesive with Acrylate Copolymer This series of studies aims to design acrylate-terminated polyurethanes for use in nylon seamless bonded fabrics. The first part used N,N-dimethylacrylamide (DMAA) and methyl methacrylate (MMA) to replace the chain extender in polyurethane synthesis as end-capping agent to synthesize thermoplastic polyurethane (TPU) adhesive. The molecular weight of the TPU is controlled to further influence the mechanical and processing properties of the polyurethane. Here, polytetramethylene ether glycol (PTMG) and 4,4-methylene diphenyl diisocyanate (MDI) were polymerized, and then a blocking agent was added thereto. The results show that the characteristic peaks of benzene ring and carbamate of TPU adhesive are at 1596 cm<sup>-1</sup> and 1413 cm<sup>-1</sup>, respectively, while the characteristic peaks of DMAA are at 1644 cm<sup>-1</sup> and 1642 cm<sup>-1</sup> in the FT-IR spectrum. There is an absorption peak -N=C=O- which is not shown near 2268 cm<sup>-1</sup>, which proves that the structure of TPU contains the molecular structure of capping agent, PTMG and MDI. When the DMAA concentration in the capping agent was increased from 3.0 wt% to 10 wt%, the -C=O (H-bond) area percentage of hydrogen bonds formed at 1711 cm<sup>-1</sup> increased from 41.7% to 57.6%, while the -NH (H bond) produced at 3330 cm<sup>-1</sup> increased from 70% to 81%. These phenomena suggest that increasing the concentration of DMAA capping agent can effectively promote the formation of complex supramolecular network structures by hydrogen bonding in TPU. The content and concentration of the capping agent affects the molecular weight of the TPU. Chain growth is terminated when molecular weight growth can be effectively controlled and reduced. It was observed in thermal analysis that with increasing DMAA concentration in the molecular structure, the concentration of capping agent in TPU, hydrogen bonding force between hard segments, melting point (Tmh) and melting enthalpy (ΔH) all increased the capping agent. The pyrolysis temperature of TPU is increased by 10-20 °C. Copolymer ; Acrylate ; Polyurethane ; Materials science ; Adhesive ; Thermoplastic ; Thermoplastic polyurethane ; Polymer chemistry ; Composite material ; Polymer science ; Polymer ; Elastomer Polymer composites and self-healing ; Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications
Authors: Hanan A. Albalwi
Source: Catalysts (article, 2022-12-30)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of Ca-ALG/MgO/Ag Nanocomposite Beads for Catalytic Degradation of Direct Red Dye Increased water pollution due to the tremendous increase of dye-containing effluent is still a serious problem which, in turn, adversely affects aquatic life and, consequently, the balance of our ecosystem. The aim of this research was to investigate whether Ca-ALG/MgO/Ag nanocomposite beads successfully prepared from calcium alginate hydrogels with MgO (Ca-ALG/MgO) doped with Ag nanoparticles (Ag NPs) caused effective degradation of Direct Red 83 dye. The formation of nanocomposite beads was confirmed by X-ray diffraction (XRD), Transmission Electron Microscope (TEM), Dynamic Light Scattering (DLS), and Energy Dispersive X-ray Analysis (EDX). The results from the EDX analysis proved that both MgO and Ag nanoparticles within the alginate beads network were present. This study also examines the effects of various operating parameters, such as the reducing agent, time of reaction, the concentration of the dye solution, and the catalyst dosage, which were examined and studied carefully to find the optimum degradation conditions. The kinetics and isothermal study revealed that the degradation process using Ca-ALG/MgO/Ag nanocomposite beads as a catalyst in the presence of sodium borohydride (NaBH4) as a reducing agent was the best fit for the pseudo-first-order model and the Temkin isotherm model. The results indicated that the optimum dosage of Ca-ALG/MgO/Ag was 0.3 g for a dye concentration of 50 mg/L, and equilibrium of the degradation process was attained at 340 min. Accordingly, it could be stated that the catalyst, Ca-ALG/MgO/Ag nanocomposite beads, is considered efficient for the degradation of Direct Red 83 dye. The degradation efficiency reached 95% approximately. Furthermore, after four runs of reuse, Ca-ALG/MgO/Ag nanocomposite beads exhibited excellent performance and long-term stability. Nanocomposite ; Sodium borohydride ; Catalysis ; Materials science ; Chemical engineering ; Degradation (telecommunications) ; Transmission electron microscopy ; Nuclear chemistry ; Kinetics ; Calcium alginate ; Nanoparticle ; Environmental pollution ; Chemistry ; Nanotechnology ; Calcium ; Organic chemistry ; Metallurgy Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Magnesium Oxide Properties and Applications
Authors: Ryan Kingsbury | Andrew Rosen | Ayush Gupta | Jason M. Munro | Shyue Ping Ong | Anubhav Jain | Shyam Dwaraknath | Matthew K. Horton | Kristin A. Persson
Source: ChemRxiv (preprint, 2022-03-04)
Field: Materials Science — Materials Chemistry

A flexible and scalable scheme for mixing computed formation energies from different levels of theory Phase stability predictions are central to computational materials discovery efforts and have been made possible by large databases of computed properties from high-throughput density functional theory (DFT) calculations. Such databases now contain millions of calculations at the generalized gradient approximation (GGA) level of theory, representing an enormous investment of computational resources. Although it is now feasible to carry out large numbers of calculations using more accurate methods, such as meta-GGA functionals, recomputing the entirety of a database with a higher-fidelity method is impractical and would not effectively leverage the value embodied in existing calculations. Instead, we propose in this work a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner to yield improved phase stability predictions. We demonstrate our scheme using legacy GGA(+\textit{U}) calculations and new r$^2$SCAN meta-GGA calculations from the Materials Project and illustrate its application to solid and aqueous phase stability. We discuss practical considerations for constructing mixed phase diagrams and present guidelines for prioritizing high-fidelity calculations for maximum benefit. Leverage (statistics) ; Density functional theory ; Scalability ; Computer science ; Stability (learning theory) ; Fidelity ; Statistical physics ; Algorithm ; Physics ; Chemistry ; Computational chemistry ; Database ; Artificial intelligence ; Machine learning Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Zeolite Catalysis and Synthesis
Authors: Pakorn Bovonsombat | Punyanuch Sophanpanichkul | Satreerat Losuwanakul
Source: RSC Advances (review, 2022-01-01)
Field: Chemistry — Organic Chemistry

Electrophilic halogenations of propargyl alcohols: paths to α-haloenones, β-haloenones and mixed β,β-dihaloenones The Meyer-Schuster rearrangement of propargyl alcohols or alkynols leading to α,β-unsaturated carbonyl compounds is well known. Yet, electrophilic halogenations of the same alkynols and their alkoxy, ester and halo derivatives are inconspicuous. This review on the halogenation reactions of propargyl alcohols and derivatives intends to give a perspective from its humble direct halogenation beginning to the present involving metal catalysis. The halogenation products of propargyl alcohols include α-fluoroenones, α-chloroenones, α-bromoenones and α-iodoenones, as well as β-haloenones and symmetrical and mixed β,β-dihaloenones. They are, in essence, tri and tetrasubstituted alkenes carrying halo-functionalization at the α- or β-carbon. This is a potential stepping stone for further construction towards challenging substituted alkenones <i>via</i> Pd-catalysed coupling reactions. Propargyl ; Electrophile ; Chemistry ; Organic chemistry ; Electrophilic addition ; Catalysis Catalytic Alkyne Reactions ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods
Authors: Hung-Lung Huang | Jen-Chuan Tung | Horng‐Tay Jeng
Source: Frontiers in Physics (article, 2022-09-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A first-principles study on the effect of Cr, Mn, and Co substitution on Fe-based normal- and inverse-Heusler compounds: Fe3−xYxZ (x=0, 1, 2, 3; Y= Cr, Mn, Co; Z=Al, Ga, Si) First-principles calculation has become one of the most reliable approaches in predicting structural, electronic, and magnetic properties for material applications. Alloys in Heusler structures have also attracted much attention recently since they can be easily synthesized and provide interesting properties for future spintronic applications. In this work, we investigate a series of Fe-based Heusler compounds Fe 3− x Y x Z (x = 0, 1, 2, 3; Y= Cr, Mn, Co; Z= Al, Ga, Si) with L2 1 - and XA-type structures using first-principles calculations based on density functional theory. According to formation energy calculations and mechanical property analysis, most of the studied Heusler compounds are thermodynamically stable and could be synthesized experimentally. The Co substitution leads Fe 3− x Co x Z to a ferromagnetic ground state like Fe 3 Z with a strong magnetization ranging from 4 to 6 μ B /f. u. While replacing Fe with Cr or Mn, the exchange coupling between Cr (Mn) and its neighboring atoms generally tend to be anti-parallel. Among the antiferromagnetic compounds, Mn 3 Al and Mn 3 Ga are antiferromagnetic half metal while Mn 3 Si is ferrimagnetic half metal. These rarely found type of half metals with low magnetic moment and high spin polarization at the Fermi level are important for low energy consumption spintronic applications. The estimated Curie temperatures for Mn 3 Al, and Mn 3 Si and Co2FeSi (XA) are in good agreement with previously theoretical values, while for Fe 3 Al and Fe 3 Si, they are in good agreement with previous experimental results. The good consistency in Curie temperature demonstrates high reliability of our predictions based on first-principles calculations. As for the topological property aspect, we predict Fe 2 CrAl and Fe 2 MnAl as the 3-dimensional Weyl semimetal. Furthermore, Fe 2 CrSi is predicted to be the magnetic nodal-line semimetal. Interestingly, our mechanical property analysis demonstrates that Co 3 Si and Fe 2 CoSi (L2 1 ) exhibit ultraelastic metal behavior, which is of high potential in advanced mechanical industry. This work suggests that Heusler compounds are excellent candidates for future spintronics as well as for high-performance ultraelastic metals. Spintronics ; Ferrimagnetism ; Antiferromagnetism ; Materials science ; Heusler compound ; Density functional theory ; Ferromagnetism ; Magnetic moment ; Curie temperature ; Condensed matter physics ; Fermi level ; Magnetization ; Transition metal ; Crystallography ; Chemistry ; Computational chemistry ; Physics ; Magnetic field Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials ; Advanced Welding Techniques Analysis
Authors: Zainab Y. Shnain | Alyaa K. Mageed | Hasan Sh. Majdi | Majid Mohammadi | Adnan A. AbdulRazak | Mohammad F. Abid
Source: Journal of Petroleum Exploration and Production Technology (article, 2022-02-25)
Field: Chemistry — Analytical Chemistry

Investigating the effect of TiO2-based nanofluids in the stability of crude oil flow: parametric analysis and Gaussian process regression modeling Abstract Study has shown that the precipitation of asphaltenes could be the most detrimental mechanism that significantly influences well productivity during crude oil processing. The flow of the crude oil could seriously be affected if the effect of the asphaltenes is not inhibited. This study aims to investigate the effect of TiO 2 -based nanofluid in stabilizing crude oil flow. The effect of the ratio of TiO 2 /SiO 2 nanocomposite in the organic nanofluid, the salinity of the nanofluid, and pH on the amount of organic solvent ( n -heptane) added to stabilize the crude oil flow was investigated using Gaussian Process Progression (GPR) with five kernel functions [exponential square kernel (model 1), rotational quadratic (model 2), Matern 5/2 (model 3), exponential (model 4), and non-isotopic rotational quadratic (model 5)]. The GPR using the various kernel function had good modeling of the relationship between the ratio of TiO 2 /SiO 2 nanocomposite in the organic nanofluid, the salinity of the nanofluid, the pH, and the amount of organic solvent ( n -heptane) added to stabilize the crude oil flow. This is evidence from the R 2 of 0.820, 0.999, 0.999, 0.999, 0.999 for model 1, model 2, model 3, model 4, and model 5, respectively. Each of the models had low prediction errors as indicated by the MSE, RMSE, and MAE. Based on the sensitivity analysis, the ratio of TiO 2 /SiO 2 nanocomposite in the organic nanofluid had the most significant influence on the amount of n -heptane added to stabilize the crude oil. Nanofluid ; Heptane ; Materials science ; Asphaltene ; Chemistry ; Organic chemistry ; Nanoparticle ; Nanotechnology Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Yong Yi | Zhengying Chen | Rui Li
Source: IEEE Access (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

LSTM Neural Networks With Attention Mechanisms for Accelerated Prediction of Charge Density at Onset Condition of DC Corona Discharge The onset process of corona discharge is naturally nonlinear and dynamic. The conventionally physical-based onset model and numerical computation of onset charge distribution are hampered by the computational power and given time. Here, in order to efficiently model this highly nonlinear dynamic process, a long short-term memory (LSTM) neural networks with attention mechanisms is proposed for accelerated charge density prediction under different atmospheric conditions, which adaptively choose charge-related input variables at each time step and hidden states relating to charge density all time steps. Our results demonstrate that this well trained model could make instant predictions with high accuracy under given target atmospheric conditions. Results show that the proposed model substantially reduces the computing time compared to physical-based methods. This work provides insights into applying LSTM neural networks to the charge density prediction of other discharge modes as well. Nonlinear system ; Computation ; Charge (physics) ; Artificial neural network ; Computer science ; Corona (planetary geology) ; Charge density ; Process (computing) ; Power (physics) ; Statistical physics ; Algorithm ; Computational physics ; Artificial intelligence ; Physics High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Power Transformer Diagnostics and Insulation