jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maximina Luis‐Sunga | Alejandro González-Orive | Juan Carlos Calderón | Ilaria Gamba | Airán Ródenas | Teresa de los Arcos | Alberto Hernández Creus | Guido Grundmeier | Elena Pastor | Gonzalo Garcı́a
Source: ACS Applied Nano Materials (article, 2024-05-11)
Field: Materials Science — Materials Chemistry

Nickel-Induced Reduced Graphene Oxide Nanoribbon Formation on Highly Ordered Pyrolytic Graphite for Electronic and Magnetic Applications The development of nanoribbon-like structures is an effective strategy to harness the potential benefits of graphenic materials due to their excellent electrical properties, advantageous edge sites, rapid electron transport, and large specific area. Herein, parallel and connected magnetic nanostructured nanoribbons are obtained through the synthesis of reduced graphene oxide (rGO) using NiCl<sub>2</sub> as a precursor with potential applications in nascent electronic and magnetic devices. Several analytical techniques have been used for the thorough characterization of the modified surfaces. Atomic force microscopy (AFM) shows the characteristic topographical features of the nanoribbons. While X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and Raman spectroscopy provided information on the chemical state of Ni and graphene-like structures, magnetic force microscopy (MFM) and scanning Kelvin probe microscopy (SKPFM) confirmed the preferential concentration of Ni onto rGO nanoribbons. These results indicate that the synthesized material shows 1D ordering of nickel nanoparticles (NiNPs)-decorating tiny rGO flakes into thin threads and the subsequent 2D arrangement of the latter into parallel ribbons following the topography of the HOPG basal plane. Graphene ; Raman spectroscopy ; X-ray photoelectron spectroscopy ; Materials science ; Pyrolytic carbon ; Graphene nanoribbons ; Magnetic force microscope ; Kelvin probe force microscope ; Nanotechnology ; Oxide ; Scanning electron microscope ; Highly oriented pyrolytic graphite ; Graphite ; Photoemission electron microscopy ; Chemical engineering ; Scanning tunneling microscope ; Atomic force microscopy ; Electron microscope ; Composite material ; Magnetic field ; Magnetization ; Pyrolysis ; Optics ; Metallurgy Graphene research and applications ; Advancements in Battery Materials ; Supercapacitor Materials and Fabrication
Authors: Vijay Khawale | Mayank Pathak | Ravi Kumar | P. Satishkumar | Barun Haldar | B. Deepa | Rajasekaran Saminathan | P. Veeramanikandan | Azhagu Saravana Babu Packirisamy | S. Mayakannan
Source: Journal of New Materials for Electrochemical Systems (article, 2024-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Study on Electrochemical Stability and Charge Transfer Efficiency for the Development of High-Performance Supercapacitors Using Iron Oxide (Fe2O3) Nanorods A novel electrode material for electrochemical supercapacitors is introduced in this study: hydrothermally produced permeable iron oxide (Fe2O3) nanorods (NRs).The Fe2O3 nanorods exhibit exceptional crystallinity and phase purity, and X-ray diffraction (XRD) studies validated their cubic crystalline structure inside an Ia3 space collective.An examination of the morphology of the Fe2O3 NRs uncovered their nanostructured characteristics, such as a rod-shaped structure with an average dimension of about 30 nm.A record specific capacitance of 489 F/g was attained by conducting electrochemical performance studies using Fe2O3 NRs electrodes for supercapacitors at 10 mVs-1scan rate.The effective series resistance (ESR) was determined using electrochemical impedance spectroscopy (EIS).It measured 3.26 , indicating a low resistance and efficient charge transport kinetics.Fe2O3 NRs electrodes exhibited exceptional chemical stability, maintaining excellent capacitance even after 500 charge-discharge cycles at a current density of 6 Ag-1.This study presents a scalable method for creating high-performance supercapacitors using Fe2O3 NRs to improve the development and design of upcoming energy storage devices. Nanorod ; Supercapacitor ; Electrochemistry ; Materials science ; Oxide ; Iron oxide ; Nanotechnology ; Charge (physics) ; Chemical engineering ; Chemistry ; Electrode ; Metallurgy ; Physics ; Engineering ; Physical chemistry Supercapacitor Materials and Fabrication ; Biodiesel Production and Applications
Source: Letters in Applied NanoBioScience (review, 2024-12-30)
Field: Chemistry — Inorganic Chemistry

A Comprehensive Review of Natural and Surfactant-Modified Zeolites and Their Applications The present review provides an overview of the fundamentals and diverse applications of zeolites as reported in recent literature. Zeolites are crystalline microporous oxide materials with well-defined pores of molecular dimensions within their structure. Natural zeolites have garnered significant attention for their extensive applications in environmental remediation and restoration. They are utilized as effective cation exchangers for removing pollutants from industrial wastewater and radioactive contaminants from nuclear power plant waters. Additionally, zeolites exhibit capabilities in decomposing indoor air ozone and enhancing peroxide bleaching of thermal-mechanical pulp, contributing to air and water quality improvement efforts. The review also sheds light on biomedical applications that harness both natural and synthetic zeolites, highlighting their potential in diverse medical contexts. Overall, this review encapsulates the multifaceted nature of zeolites and their significant contributions across environmental, industrial, and biomedical domains. Pulmonary surfactant ; Natural (archaeology) ; Environmental science ; Polymer science ; Biochemical engineering ; Chemical engineering ; Materials science ; Engineering ; Geography ; Archaeology Zeolite Catalysis and Synthesis
Authors: Atharva S. Burte | Benjamin Page | Advaith Nair | Lars C. Grabow | Paul J. Dauenhauer | Susannah L. Scott | Omar Abdelrahman
Source: ChemRxiv (preprint, 2024-01-25)
Field: Chemistry — Inorganic Chemistry

CatTestHub: A Benchmarking Database of Experimental Heterogeneous Catalysis for Evaluating Advanced Materials The ability to quantitatively compare newly evolving catalytic materials and technologies is hindered by the widespread availability of catalytic data collected in a consistent manner. While certain catalytic chemistries have been widely studied across decades of scientific research, the ability to quantitatively utilize the available literature information is hindered by variability in reaction conditions, types of reported data, and reporting procedures. Here, we present CatTestHub, a database dedicated to providing benchmarking experimental data for heterogeneous catalysis. Through the selection of probe chemistries, combined with material characterization information and the systematic reporting of kinetic information, the database provides a collection of information that provides a collection of catalytic benchmarks for distinct classes of active sites. We propose that this online and open-access platform could serve as a community wide benchmark, the quality of which is improved through continuous addition of kinetic information on select catalytic systems by members of the heterogeneous catalysis community at large. In this initial iteration, we present benchmarking data relevant to the decomposition of methanol and formic acid over metal surfaces, as well as the Hofmann elimination of alkylamines over aluminosilicate zeolites. Details of the database, the logic of its construction, and the means through which to navigate are presented here, along with examples of catalytic insights readily drawn from the available information. Benchmarking ; Benchmark (surveying) ; Database ; Computer science ; Catalysis ; Chemistry ; Data science ; Business Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Logan Williams | Khachik Sargsyan | Andrew Rohskopf | Habib N. Najm
Source: Computational Materials Science (article, 2024-05-14)
Field: Materials Science — Materials Chemistry

Active learning for SNAP interatomic potentials via Bayesian predictive uncertainty Gaussian ; Computer science ; Trajectory ; Bayesian probability ; Algorithm ; Gaussian process ; Variance (accounting) ; Inference ; Bayesian inference ; Approximation error ; Artificial intelligence ; Physics Machine Learning in Materials Science ; Machine Learning and Algorithms ; Force Microscopy Techniques and Applications
Authors: Longlu Wang | Kun Wang | Weihao Zheng
Source: Catalysts (article, 2024-08-10)
Field: Materials Science — Materials Chemistry

Moiré Superlattices of Two-Dimensional Materials toward Catalysis In recent years, there has been a surge in twistronics research, uncovering diverse emergent properties in twisted two-dimensional (2D) layered materials. Vertically stacking these materials with slight azimuthal deviation or lattice mismatch creates moiré superlattices, optimizing the structure and energy band and leading to numerous quantum phenomena with applications in electronics, optoelectronics, photonics, and twistronics. Recently, the superior (opto)electronic properties of these moiré superlattices have shown potential in catalysis, providing a platform to manipulate catalytic activity by adjusting twist angles. Despite their potential to revolutionize 2D catalysts, their application in catalysis is limited to simple reactions, and the mechanisms behind their catalytic performance remain unclear. Therefore, a comprehensive perspective on recent studies is needed to understand their catalytic effects for future research. Materials science ; Moiré pattern ; Physics ; Optics Graphene research and applications ; Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions
Authors: Steve Dave Wansi Wendji | Carlo Massobrio | Mauro Boero | Christine Tugène | Elena V. Levchenko | Firas Shuaib | Rajmund G. Piotrowski | David Hamani | Gaëlle Delaizir | Pierre‐Marie Geffroy | Philippe Thomas | Olivier Masson | Assil Bouzid | Guido Ori
Source: Journal of Non-Crystalline Solids (article, 2024-04-18)
Field: Materials Science — Ceramics and Composites

Quantitative assessment of the structure and bonding properties of 50V<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si506.svg" display="inline" id="d1e2523"><mml:msub><mml:mrow/><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si8.svg" display="inline" id="d1e2531"><mml:msub><mml:mrow/><mml:mrow><mml:mi>y</mml:mi></mml:mrow></mml:msub></mml:math>-50P<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si563.svg" display="inline" id="d1e2539"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si388.svg" display="inline" id="d1e2548"><mml:msub><mml:mrow/><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:math> glass by classical and Born–Oppenheimer molecular dynamics Molecular dynamics ; Reciprocal lattice ; Statistical physics ; Computer science ; Materials science ; Chemistry ; Physics ; Chemical physics ; Computational chemistry ; Quantum mechanics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Advanced Condensed Matter Physics
Authors: Michael J. Sahre | Guido Falk von Rudorff | Philipp Marquetand | O. Anatole von Lilienfeld
Source: The Journal of Chemical Physics (article, 2024-02-06)
Field: Materials Science — Materials Chemistry

Transferability of atomic energies from alchemical decomposition We study alchemical atomic energy partitioning as a method to estimate atomization energies from atomic contributions, which are defined in physically rigorous and general ways through the use of the uniform electron gas as a joint reference. We analyze quantitatively the relation between atomic energies and their local environment using a dataset of 1325 organic molecules. The atomic energies are transferable across various molecules, enabling the prediction of atomization energies with a mean absolute error of 23 kcal/mol, comparable to simple statistical estimates but potentially more robust given their grounding in the physics-based decomposition scheme. A comparative analysis with other decomposition methods highlights its sensitivity to electrostatic variations, underlining its potential as a representation of the environment as well as in studying processes like diffusion in solids characterized by significant electrostatic shifts. Decomposition ; Transferability ; Molecule ; Chemistry ; Sensitivity (control systems) ; Atomic physics ; Representation (politics) ; Computational chemistry ; Chemical physics ; Statistical physics ; Physics ; Mathematics ; Statistics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Computational Drug Discovery Methods
Authors: Gazi Jahirul Islam | Shaheda Zannah | Md. Mohinuddin
Source: Journal of Engineering Science (article, 2024-09-09)
Field: Materials Science — Biomaterials

Chitosan Based Zinc and Copper Nanoparticles: Synthesis, Characterization and Antibacterial Activity Investigation Chitosan biopolymer has been used as a key supporting material for the synthesis of metallic nanoparticles (MNPs) due to its exceptional qualities, which include good capping and stabilizing capabilities, biocompatibility, biodegradability, eco-friendliness, polycationic and non-toxicity. In this study, chitosan-based metal nanoparticles, such as copper nanoparticles (Chi-Cu NPs) and zinc nanoparticles (Chi-Zn NPs) have been synthesized, characterized and checked for their bacteriological properties. The solution casting method has been employed to produce metal nanoparticles based on chitosan. FTIR, TGA, and SEM analysis were employed to characterize the produced nanoparticles. The produced materials are nanomaterials with a size range of 1-100 nm, as demonstrated by the SEM photograph. The generated nanoparticles showed increased antimicrobial activity. Chi-Zn NPs have zones of inhibition of 38, 31, 30 and 39 and Chi-Cu NPs have zones of inhibition of 32, 36, 37 and 32 mm against Pseudomonas aeruginosa, Salmonella bovismorbificans, Salmonella typhi and Escherichia coli bacteria, respectively. Whereas the standard medication kanamycin have zones of inhibition 22, 22, 20 and 20 against those bacteria, respectively. Journal of Engineering Science 15(1), 2024, 45-57 Zinc ; Chitosan ; Copper ; Nanoparticle ; Characterization (materials science) ; Antibacterial activity ; Nuclear chemistry ; Chemistry ; Materials science ; Nanotechnology ; Metallurgy ; Bacteria ; Organic chemistry ; Biology Nanocomposite Films for Food Packaging
Authors: Chengyang Yuan | Søren S. Sørensen | Tao Du | Yongchen Song | Morten M. Smedskjær
Source: International Journal of Heat and Mass Transfer (article, 2024-07-30)
Field: Chemistry — Inorganic Chemistry

Vibrational dynamics dictate heat transport in metal-organic frameworks with gas adsorbates Understanding the thermal conductivity (κ) of metal-organic frameworks (MOFs) with adsorbates is critical for tailoring their heat dissipation in practical applications. However, a detailed description of how adsorbates influence the heat transport of MOFs is still lacking. In this work, we employ molecular dynamics simulations combined with lattice dynamics calculations to investigate the effect of gas adsorbates on κ of representative crystalline and glassy zeolitic imidazolate frameworks (ZIFs). We identify that the diffusive adsorbate motions in the crystalline ZIFs with large pores can enhance lattice anharmonicity, serving as a source of phonon scattering and significantly suppressing κ. Conversely, the adsorbates with restricted dynamics in limited space (i.e., in the dense ZIF crystals or glasses) behave more like a heat transfer medium and facilitate heat transport. Besides pore size, gas dynamics are also proved to vary upon gas-lattice interaction strength, and dictate if gas adsorbates serve as a heat conduction suppressor or promoter. We anticipate that this governing role of gas dynamics is applicable to a diverse range of MOF-adsorbate systems. As such, our work offers guidance for the practical thermal management of MOF porous materials to ensure their desired storage or separation performance. Materials science ; Anharmonicity ; Chemical physics ; Thermal conduction ; Molecular dynamics ; Thermal conductivity ; Porous medium ; Metal-organic framework ; Heat transfer ; Work (physics) ; Thermal ; Porosity ; Thermodynamics ; Condensed matter physics ; Physical chemistry ; Adsorption ; Chemistry ; Computational chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Thermal properties of materials
Authors: Kou Takahashi | Ryotaro Miyazaki | Daisuke Nakane | Temitayo O. Aiyelabola | Takashiro Akitsu
Source: Journal of Materials Science and Chemical Engineering (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Preliminary Investigation of Copper(II) Ion Binding or Complex Coordination in Lysozeme Molecules Hydrophobic Val derivative Schiff base copper(II) complexes and dipeptide (AlaAla, GlyGly) derivative Schiff base copper(II) complexes were introduced into egg white lysozyme. X-ray crystal structure analysis revealed amino acid derivative Schiff base copper(II) complexes were obtained. Herein we discuss primarily on the binding mode of copper(II) of the complexes obtained with egg white lysozyme. The electron density of copper(II) ions was confirmed by X-ray crystal structure analysis. The Val derivative Schiff base copper(II) complex was weakly bound at Arg114 of egg white lysozyme. In other copper(II) complexes, binding of copper(II) ions with dissociated ligands to various residues was observed. The binding sites of copper(II) ions were compared with computational scientific predictions. Materials science ; Copper ; Molecule ; Ion ; Coordination complex ; Inorganic chemistry ; Crystallography ; Metallurgy ; Metal ; Organic chemistry Molecular Sensors and Ion Detection ; Metal complexes synthesis and properties ; Analytical Chemistry and Chromatography
Authors: David M. Heard | Sam W. Deeks | Alastair J. J. Lennox
Source: ACS Central Science (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

ERCAD: A Parametric Reactor Design Tool That Enables Rapid Prototyping and Optimization of Electrochemical Reactors through 3D Printing The reactors are an essential component of electrosynthetic reactions. As the electron transfer processes are heterogeneous, the reactors have a significant impact on reaction outcomes. This has resulted in reaction reproducibility being problematic, which commercial reactors alleviate somewhat but are expensive and cannot be optimized or iterated upon. Using 3D printing, rapid prototyping of bespoke reactors should facilitate investigation of the sensitivity of key reactor parameters, enable reactor optimization, and improved reproducibility through sharing of the print files. However, the bottleneck to this approach is the Computer Aided Design (CAD) of the reactors, which typically requires specialist knowledge and training to do. This has resulted in 3D printing not being typically used in the field of electrosynthesis. Herein, we showcase the development and application of a user-friendly, open-source software tool that can be used to produce Electrochemical Reactor CAD (ERCAD) designs simply and easily by nonexperts. We demonstrate its use to design and print reactors for the analysis, optimization, screening, and scaleup of electrosynthetic reactions. Using this parametric design tool, chemists with no design experience or skills can now easily create, print, test, and share their reactors. 3D printing ; Rapid prototyping ; Process engineering ; Computer science ; Parametric statistics ; Reactor design ; Electrochemistry ; Engineering ; Chemistry ; Nuclear engineering ; Mechanical engineering ; Electrode Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; CO2 Reduction Techniques and Catalysts
Authors: Amandeep Nagpal | Uma M. Reddy | Kilaru Aswini | Sumesh Chandran | Pradeep Kumar Chandra | Ramy Riad Al–Fatlawy | S Shivani
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electro-Chemical Energy Conversion and Storage Systems - Analytical Review This study emphasises how crucial it is to implement clean energy technology, especially electro-chemical systems, in order to reduce the emission of green-house and fulfil the world's growing energy needs. The study highlights the significance of sustainable resources such as wind and solar electricity. It also examines the difficulties associated with their intermittent nature and proposes changes to consumer behaviour and power producing practices. It talks about current research on candidate materials at the fundamental level and emphasises the crucial role customised materials play in electro-chemical systems. The paper explores the several uses of electro-chemical energy technology, explaining the classifications and operation of fuel cells, batteries, and capacitors, among other devices. The paper concludes by arguing that further advancements in materials and technology are essential to securing a reliable and efficient energy supply in the future. Energy storage ; Computer science ; Process engineering ; Environmental science ; Engineering ; Physics ; Thermodynamics Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advanced Battery Materials and Technologies
Authors: Faiza Hassan | Usama Talib | Sadia Saif | Parveen Akhter | Faisal Ali | Moneeza Abbas | Umer Younas | Kamran Ashraf | Saud Alamri | Qamar uz Zaman
Source: Frontiers in Sustainable Food Systems (article, 2024-08-27)
Field: Chemistry — Analytical Chemistry

Pectin functionalized with Cu/Fe nanoparticles for enhanced degradation of methylene blue from wastewater Introduction In the present study, citrus pectin-stabilized copper/iron bimetallic nanoparticle (NP) catalyst has been used for the degradation of methylene blue (MB) dye in wastewater produced from the food industry. Methods The P@Cu/Fe composites were synthesized by co-precipitation and the sol–gel methods. Results and discussion The characterization of the composites was carried out using UV, FTIR, SEM, and XRD techniques, revealing that P 1 @Cu/FeNPs synthesized through co-precipitation had a particle size of 150–35 nm with an irregular spherical and hexagonal shape. P 2 @Cu/FeNPs, synthesized using the gel combustion method using triethylamine as fuel, proved to be a better nanocatalyst with spherical particles having a uniform structure and size distribution of 105–23 nm. The mean zeta potential value of P 1 @Cu/FeNPs was found to be between 0 and 5mv, showing the composite to be less stable and 13 mv for more stable P 2 @Cu/FeNPs. The degradation of MB by P 1 @Cu/FeNPs was recorded up to 23.57% after 35 min and the nanocomposite synthesized by the sol–gel method exhibited 97.28% degradation in 30 min. The P 2 @Cu/FeNPs performed the best degradation due to their synergistic impact. In essence, this research represents a step toward the synthesis of bimetallic NPs using a biomaterial (citrus pectin) with improved synergistic photocatalytic potential that can induce different features in nanomaterials. Pectin-functionalized NPs using different metals should be synthesized and tested for different catalytic applications. Methylene blue ; Degradation (telecommunications) ; Wastewater ; Nanoparticle ; Pectin ; Chemical engineering ; Chemistry ; Nuclear chemistry ; Pulp and paper industry ; Materials science ; Nanotechnology ; Organic chemistry ; Environmental science ; Catalysis ; Environmental engineering ; Computer science ; Food science ; Engineering ; Photocatalysis Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Enzyme-mediated dye degradation