jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hasnae Chfii | Amal Bouich | Andreu Andrio | Joeluis Cerutti Torres | Bernabé Marí Soucase | Pablo Palacios | Mohammed Abd Lefdil | Vicente Compañ
Source: Preprints.org (preprint, 2023-07-20)
Field: Materials Science — Materials Chemistry

The Structural and Electrochemical Properties of CuCoO&lt;sub&gt;2&lt;/sub&gt; Crystalline Nanopowders and Thin Films: Conductivity Experimental Analysis and Insights from Density Functional Theory (DFT) Calculations A novel manufacturing process is presented for producing Nano powders and thin films of CuCoO2 (CCO) material. This process utilizes three cost-effective synthesis methods: hydrothermal, sol-gel, and solid-state reactions. The resulting delafossite CuCoO2 samples were deposited onto transparent substrates through spray pyrolysis, forming innovative thin films with a Nano crystal powder structure. Prior to the transformation into thin films, CuCoO2 powder was first produced using a low-cost approach. The precursors for both powders and thin films were deposited onto glass surfaces using a spray pyrolysis process, and their characteristics were examined through X-ray diffraction, scanning electron microscopy, HR-TEM, UV-visible, and Electrochemical impedance spectroscopy (EIS) analyses was conducted to determine the conductivity in transversal direction of this groundbreaking material for solar cell applications. On the other hand, the sheet resistance of the samples was investigated using the four probe-method to obtain the sheet resistivity and them calculate the in plane conductivity of the samples. We also investigated the aging characteristics of different precursors with varying durations. The functional properties of CuCoO2 samples were explored by studying chelating agent and precursor solution aging periods. Resuming, this study thoroughly discusses the synthesis of delafossite powders and their conversion into thin films, which hold potential as hole transport layers in transparent optoelectronic devices. Delafossite ; Materials science ; Thin film ; Dielectric spectroscopy ; Chemical engineering ; Conductivity ; Scanning electron microscope ; Sheet resistance ; Nanoparticle ; Analytical Chemistry (journal) ; Nanotechnology ; Electrochemistry ; Composite material ; Oxide ; Metallurgy ; Organic chemistry ; Physical chemistry ; Chemistry ; Electrode Copper-based nanomaterials and applications ; Nanomaterials and Printing Technologies ; ZnO doping and properties
Authors: Daniel A. Strassfeld | Chia‐Yu Chen | Han Seul Park | Joong Phan | Jin‐Quan Yu
Source: ChemRxiv (preprint, 2023-03-02)
Field: Chemistry — Organic Chemistry

δ-C(sp3)H Activation of Free Alcohols Enabled by Rationally Designed H-Bond-Acceptor Ligands The ability to employ a wide range of native substrates is essential for the broad application of transition-metal-catalyzed C–H activation. Recent advances have made native carboxylic acids, ketones, and amines amenable to C(sp3)–H activation, but alcohols, perhaps the most common functionality in organic chemistry, have remained intractable due to their low affinity for late-transition-metal catalysts. Herein we describe the rational development of ligands to overcome this challenge and enable alcohol-directed -C(sp3)–H arylation reactions. Our ligand design strategy employs charge balance and a secondary-coordination-sphere H-bonding interaction—evidenced by SAR studies, computational modelling, and crystallographic data—to stabilize L-type hydroxyl coordination to palladium, thereby facilitating the assembly of the key C–H cleavage transition state. In contrast to prior studies in C–H activation, where secondary interactions were used to control selectivity in the context of established reactivity, this report demonstrates the feasibility of employing secondary interactions to enable challenging novel reactivity by enhancing substrate-catalyst affinity. Chemistry ; Reactivity (psychology) ; Catalysis ; Ligand (biochemistry) ; Context (archaeology) ; Combinatorial chemistry ; Rational design ; Acceptor ; Transition metal ; Palladium ; Substituent ; Coordination sphere ; Stereochemistry ; Substrate (aquarium) ; Metal ; Organic chemistry ; Nanotechnology ; Materials science Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Synthesis and Catalytic Reactions
Authors: V. Yudakova | Elena Platonova | D. A. Issagulovа | Elena NABOKO
Source: Material and Mechanical Engineering Technology (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Deoxidation of electric steel in arc steelmaking furnaces using complex silicon-aluminum ferroalloys The article presents the results of studies on the effect of deoxidation by complex silicon-aluminum alloys (including with barium) on the chemical composition, the degree of assimilation of the leading elements, the quality, structure of the electrical steel, the nature and quantity of non-metallic inclusions in comparison with similar indicators of steel deoxidized in the traditional way using ferrosilicon and secondary aluminum Ferrosilicon ; Ferroalloy ; Steelmaking ; Metallurgy ; Materials science ; Aluminium ; Silicon ; Electric arc furnace ; Electrical steel ; Ladle ; Electric arc ; Barium ; Electrode ; Chemistry Material Properties and Failure Mechanisms ; Metallurgical Processes and Thermodynamics ; Railway Systems and Materials Science
Authors: NJSC " | Св. С. Квон | , Karaganda, Kazakhstan | V. Yu. Kulikov | M.M Abylkairova
Source: Material and Mechanical Engineering Technology (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Study of the Structure and Properties of 30CrMnNiMo Steel Subjected to Vibration and Heat Treatment The paper considers the effect of vibration exposure on changes in the structure of 30KhGSNMA steel after steel treatment by vibration during primary crystallization. Studies have shown that after vibration exposure under certain modes, the contamination index decreases, the grain score decreases, the structure becomes more homogeneous. The second part of the work is devoted to the study of the possibility of using normalization as a replacement for the improvement of 30KhGSNM steel subjected to vibration during primary crystallization. Melt samples of 30KhGSNM steel were subjected to vibration and then heat treatment, which consisted of normalization under different modes. At the end of the heat treatment, the hardness, tensile strength, and impact strength were evaluated. The microstructure of the samples was also studied using the Thixomet Pro software. The analysis showed that, depending on the cooling medium, the dispersion of perlite changes during normalization, which affects the hardness. Based on the studies carried out, it was concluded that for steel subjected to vibration during the primary solidification process, it is possible to use normalization with air-water cooling instead of improvement. The properties of the prototypes are comparable to those after improvement Materials science ; Microstructure ; Vibration ; Ultimate tensile strength ; Crystallization ; Composite material ; Normalization (sociology) ; Homogeneous ; Metallurgy Material Properties and Failure Mechanisms ; Microstructure and Mechanical Properties of Steels ; Metallurgical Processes and Thermodynamics
Authors: Deng‐Guang Yu | Wenlai Jiang | Xiaoyi Che | Shengwei Zhang | Yutong Du | Chang Huang | Ping Liu
Source:  (preprint, 2023-07-25)
Field: Materials Science — Biomaterials

Green electrospinning for safe food engineering The nanofibers formed by electrospinning technology have the advantages of orderly release mechanism and controllable dissolution rate. However, the use of toxic and harmful organic solvents is widespread in the field of electrospinning, which not only poses a potential hazard to human health and the natural environment, but also increases the manufacturing cost and difficulty of electrospinning. Therefore, the purpose of this paper is to introduce the application of green electrospinning technology in food engineering. Water solvent electrospinning is mainly introduced, and some water-soluble biopolymer and synthetic polymers are reviewed. Their latest applications and development limitations in the field of food engineering are introduced and discussed. The water solvent electrospinning introduced here transforms a process that has adverse effects on the environment and health into a scalable and ecologically conscious “green” electrospinning, which is both important and timely and will bring exemplary changes to the field of food engineering. Electrospinning ; Nanofiber ; Biopolymer ; Nanotechnology ; Materials science ; Polymer ; Composite material Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Conducting polymers and applications
Authors: Rémy Richard Jacquemond | Maxime van der Heijden | Emre Burak Boz | Eric Ricardo Carreón Ruiz | Katharine Greco | Jeffrey A. Kowalski | Vanesa Muñoz | Fikile R. Brushett | Kitty Nijmeijer | Pierre Boillat | Antoni Forner‐Cuenca
Source: ChemRxiv (preprint, 2023-08-25)
Field: Chemistry — Electrochemistry

Quantifying Concentration Distributions in Redox Flow Batteries with Neutron Radiography The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte. To resolve the concentration profiles across the electrodes, we employ the in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization measurements under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. Using this approach, we evaluate the influence of cell polarity, voltage bias, and flow rate on the concentration distribution within the flow cell and correlate these with the macroscopic performance, thus obtaining an unprecedented level of insight into reactive mass transport. Ultimately, this diagnostic technique can be applied to a range of (electro)chemical technologies and may accelerate the development of new materials and reactor designs. Neutron imaging ; Electrolyte ; Redox ; Materials science ; Neutron ; Electrode ; Polarization (electrochemistry) ; Volumetric flow rate ; Chemistry ; Physics ; Mechanics Electrochemical Analysis and Applications ; Fuel Cells and Related Materials ; Gas Sensing Nanomaterials and Sensors
Authors: R Lavania | M Narayanasamy | N. Thajuddin
Source: Plant Science Today (article, 2023-06-06)
Field: Materials Science — Biomaterials

Anatomizing extracellular polymer of Calothrix desertica with its anti-oxidation and anti-nutrient profiling Calothrix desertica having a semilunar apical heterocyst is proficient at excreting 1.2 g/L of extracellular polymers (EPsC) in 45 days. The refined EPsC constitutes 430 mg/g of glycogen, 390 mg/g of protein, and 14.6 mg/g of glycoproteins (GPs). The glycoprotein estimation of EPsC was performed by two step hydrolysis methods with H2SO4. The peak between 10 mAU to 20 mAU in HPLC, 1400 cm-1 to 1700 cm-1 in FTIR, and 40kDa- 35kDa bands in SDS-PAGE authenticates the presence of glycoproteins in the EPsC. The EPsC agglomerate of 1000 nm to 3000 nm size with a Zeta potential of -20 mV to 5 mV was determined using DLS. Further EPsC of nanosizes of 30 nm to 150 nm in 50,000 X and 20 nm to 40 nm in 60,000 X was measured using FE- SEM. The DPPH assay and H2O2 scavenging assay showed 73.1% and 70.8% of anti-oxidant activity in EPsC, which is coequally efficient as standard gallic acid. EPsC biopolymer can also be used as a potential reducing agent, as per the anti-nutrient activity studies. Chemistry ; Biopolymer ; Extracellular ; Nuclear chemistry ; Polymer ; Biophysics ; Chromatography ; Analytical Chemistry (journal) ; Biochemistry ; Organic chemistry ; Biology biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials ; Advanced Nanomaterials in Catalysis
Authors: Alejandro Núñez‐López | Ramón Torres‐Cavanillas | Marc Morant‐Giner | Natalia V. Vassilyeva | Richard Mattana | Sergio Tatay | Philippe Ohresser | Edwige Otero | Emiliano Fonda | Michael Paulus | Víctor Rubio‐Giménez | Alicia Forment‐Aliaga | Eugenio Coronado
Source: Small (article, 2023-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hybrid Heterostructures of a Spin Crossover Coordination Polymer on MoS<sub>2</sub>: Elucidating the Role of the 2D Substrate (Small 50/2023) Transition Metal Dichalcogenides In article number 2304954, Alicia Forment-Aliaga, Eugenio Coronado, and co-workers present 2D materials as non-innocent substrates for the direct growth of a spin-crossover polymer. By layer-by-layer solution method, crystalline and oriented films of [Fe(py)2{Pt(CN)4}] grow on 1T and 2H MoS2 layers. The charge transfer from 1T MoS2 to iron ions leads to a superior spin-crossover effect in ultrathin films than when 2H-MoS2 is used. Spin crossover ; Heterojunction ; Substrate (aquarium) ; Materials science ; Crossover ; Nanotechnology ; Polymer ; Optoelectronics ; Chemical physics ; Chemistry ; Crystallography ; Computer science ; Biology Magnetism in coordination complexes ; 2D Materials and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Srishti Gupta | Adam Chismar | Christopher L. Muhich
Source: The Journal of Physical Chemistry C (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Understanding the Effect of Single Atom Cationic Defect Sites in an Al<sub>2</sub>O<sub>3</sub> (012) Surface on Altering Selenate and Sulfate Adsorption: An Ab Initio Study Adsorption is a promising under-the-sink selenate remediation technique for distributed water systems. Recently it was shown that adsorption induced water network re-arraignment control adsorption energetics on the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mtext>α</mml:mtext><mml:mo>-</mml:mo><mml:msub><mml:mtext>Al</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:math> (012) surface. Here, we aim to elucidate the relative importance of the water network effects and surface cation identity on controlling selenate and sulfate adsorption energy using density functional theory calculations. Density functional theory (DFT) calculations predicted the adsorption energies of selenate and sulfate on nine transition metal cations (Sc-Cu) and two alkali metal cations (Ga and In) in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mtext>α</mml:mtext><mml:mo>-</mml:mo><mml:msub><mml:mtext>Al</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:math> (012) surface under simulated acidic and neutral pH conditions. We find that the water network effects had larger impact on the adsorption energy than the cationic identity. However, cation identity secondarily controlled adsorption. Most cations decreased the adsorption energy weakening the overall performance, the larger Sc and In cations enabled inner-sphere adsorption in acidic conditions because they relaxed outward from the surface providing more space for adsorption. Additionally, only Ti induced Se selectivity over S by reducing the adsorbing selenate to selenite but not reducing the sulfate. Overall, this study indicates that tuning water network structure will likely have a larger impact than tuning cation-selenate interactions for increasing adsorbate effectiveness. Adsorption ; Selenate ; Ab initio ; Atom (system on chip) ; Cationic polymerization ; Sulfate ; Chemistry ; Ab initio quantum chemistry methods ; Computational chemistry ; Inorganic chemistry ; Physical chemistry ; Materials science ; Crystallography ; Molecule ; Selenium ; Organic chemistry Electronic and Structural Properties of Oxides ; X-ray Diffraction in Crystallography ; Copper-based nanomaterials and applications
Authors: Yanqi Li | Kaicheng Zhang | Yan Yu | Haonuo He | Z.-P. Su | Xiao Tan | Aijun Lin
Source: Sustainability (article, 2023-12-02)
Field: Materials Science — Materials Chemistry

Soil Remediation from Metal(Loid) Pollution: Advances in Hydrotalcite-Based Intercalation Materials Research Addressing soil pollution by metals and metalloids necessitates innovative and efficient adsorbent materials. This study scrutinizes layered double hydroxides (LDHs) for their structural versatility and enhanced adsorption capabilities, pivotal in soil remediation. The paper systematically explores the structural characteristics, synthesis methods, and modification techniques of LDHs, as well as their interaction mechanisms with diverse metal(loid) species, such as anionic forms (e.g., AsO43−) and oxygenated ions (e.g., CrO42−, MnO4−). It presents a methodical review of the current understanding and progress in soil treatment strategies, emphasizing the application potential of LDHs. This comprehensive analysis not only underscores the efficacy of LDHs in decontaminating soils but also lays the groundwork for future research trajectories in environmental remediation technologies. Environmental remediation ; Layered double hydroxides ; Hydrotalcite ; Metalloid ; Environmental chemistry ; Intercalation (chemistry) ; Adsorption ; Pollution ; Chemistry ; Environmental pollution ; Environmental science ; Metal ; Inorganic chemistry ; Environmental protection ; Organic chemistry ; Catalysis ; Contamination Layered Double Hydroxides Synthesis and Applications ; Phosphorus and nutrient management ; Adsorption and biosorption for pollutant removal
Authors: Yu Liu | Zhaorui Wen | Ziyu Huang | Yuxin Wang | Zhiren Chen | Shen Lai | Shi Chen | Yinning Zhou
Source: Micromachines (article, 2023-08-31)
Field: Materials Science — Materials Chemistry

Liquid Phase Graphene Exfoliation with a Vibration-Based Acoustofluidic Effector Liquid phase exfoliation (LPE) has emerged as a promising method for the industrial-scale production of graphene. However, one of its critical steps, namely sonication, has faced challenges due to high power consumption and low efficiency, leading to limited applicability in industrial settings. This study introduces a novel, cost-effective microfluidic sonication device designed to significantly reduce power consumption while efficiently assisting the LPE process for graphene production. By coupling a capillary with a buzzer and applying an appropriate electric signal, simulation and particle tracing experiments reveal the generation of robust shear forces resulting from acoustic streaming and cavitation when the capillary end is immersed in the liquid. For the first time, the capillary-based sonication device was effectively utilized for graphene exfoliation in a DMF (N,N-Dimethylformamide) + NaOH liquid phase system. The SEM (Scanning Electron Microscope) and Raman characterization results corroborate the successful exfoliation of 100 nm with thicknesses below 10 nm graphene sheets from graphite flakes using this pioneering device. The values of I2D/IG increase after processing, which suggests the exfoliation of graphite flakes into thinner graphene sheets. The vibration-based acoustofluidic effector represents a versatile and scalable miniature device, capable of being employed individually for small-batch production, thereby optimizing the utilization of raw 2D materials, particularly in experimental scenarios. Alternatively, it holds the potential for large-scale manufacturing through extensive parallelization, offering distinct advantages in terms of cost-efficiency and minimal power consumption. Graphene ; Materials science ; Exfoliation joint ; Nanotechnology ; Capillary action ; Graphite ; Sonication ; Composite material ; Chemical engineering Graphene research and applications ; Nanowire Synthesis and Applications ; Nanopore and Nanochannel Transport Studies
Authors: Jasper Giesler | Laura Weirauch | Alica Rother | Jorg Thöming | Georg R. Pesch | Michael Baune
Source:  (preprint, 2023-03-02)
Field: Chemistry — Physical and Theoretical Chemistry

Sorting lithium-ion battery electrode materials using dielectrophoresis Lithium-ion batteries (LIBs) are common in everyday life\nand the\ndemand for their raw materials is increasing. Additionally, spent\nLIBs should be recycled to achieve a circular economy and supply resources\nfor new LIBs or other products. Especially the recycling of the active\nmaterial of the electrodes is the focus of current research. Existing\napproaches for recycling (e.g., pyro-, hydrometallurgy, or flotation)\nstill have their drawbacks, such as the loss of materials, generation\nof waste, or lack of selectivity. In this study, we test the behavior\nof commercially available LiFePO&lt;sub&gt;4&lt;/sub&gt; and two types of graphite\nmicroparticles in a dielectrophoretic high-throughput filter. Dielectrophoresis\nis a volume-dependent electrokinetic force that is commonly used in\nmicrofluidics but recently also for applications that focus on enhanced\nthroughput. In our study, graphite particles show significantly higher\ntrapping than LiFePO&lt;sub&gt;4&lt;/sub&gt; particles. The results indicate that\nnearly pure fractions of LiFePO&lt;sub&gt;4&lt;/sub&gt; can be obtained with this\ntechnique from a mixture with graphite. Dielectrophoresis ; Sorting ; Lithium (medication) ; Electrode ; Materials science ; Battery (electricity) ; Ion ; Lithium-ion battery ; Nanotechnology ; Computer science ; Chemistry ; Physics ; Biology ; Organic chemistry ; Physical chemistry Electrostatics and Colloid Interactions ; Electrowetting and Microfluidic Technologies ; Microfluidic and Capillary Electrophoresis Applications
Authors: Ruidong Jiang | Don L. Rempel | Michael L. Gross
Source: European Journal of Mass Spectrometry (article, 2023-09-26)
Field: Chemistry — Spectroscopy

Toward a MALDI in-source decay (ISD) method for top-down analysis of protein footprinting Irreversible protein footprinting is a mass spectrometry-based approach in which solvent-accessible sites of a protein are modified to assess high-order protein structure. Structural insights can be gained by determining the position and extents of modification. The usual approach to obtain the "footprint" is to analyze the protein through bottom-up LC-MS/MS. In this approach, the proteins are digested to yield a mixture of peptides that are then separated by LC before locating the modification sites by MS/MS. This process consumes substantial amounts of time and is difficult to accelerate for applications that require quick and high-throughput analysis. Here, we describe employing matrix-assisted laser desorption/ionization (MALDI) in-source decay (ISD) to analyze a footprinted small test protein (ubiquitin) via a top-down approach. Matrix-assisted laser desorption/ionization is easily adapted for high-throughput analysis, and top-down strategies can avoid lengthy proteolysis and LC separation. We optimized the method with model peptides and then demonstrated its feasibility on ubiquitin submitted to two types of footprinting. We found that MALDI ISD can produce a comprehensive set of fragment ions for small proteins, affording footprinting information in a fast manner and giving results that agree with the established methods, and serve as a rough measure of protein solvent accessibility. To assist in the implementation of the MALDI approach, we developed a method of processing top-down ISD data. Footprinting ; Chemistry ; Matrix-assisted laser desorption/ionization ; Mass spectrometry ; Desorption ; Chromatography ; Analytical Chemistry (journal) ; Biochemistry ; DNA Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies