jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vassilios Tsianakas | M. G. Danikas | Ramanujam Ramanujam | Georgios Georgios
Source: Journal of Engineering Science and Technology Review (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Applications of Polymer Nanocomposites in High Voltage Engineering: A Concise Review on Possible Applications and Questions Regarding Some Limitations Polymer nanocomposites have been a topic of intensive research regarding High Voltage Engineering since the nineties of the last century.They present an alternative to conventional polymers since the latter were diagnosed with certain drawbacks.In this paper, a short review is given as to the basic characteristics of the polymer nanocomposites and some comments are offered as to the possible applications of the said materials in High Voltage Engineering. Polymer nanocomposite ; Materials science ; Polymer ; Computer science ; Nanotechnology ; Nanocomposite ; Composite material High voltage insulation and dielectric phenomena
Authors: Mubarak Ali | I‐Nan Lin
Source: Nanoscale Advances (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Developing tiny-sized particles, different modification behaviors of gold atoms, and nucleating distorted particles The study of tiny-sized particles is beneficial in many ways. This has been the subject of many studies. The development of a tiny-sized particle depends on the attained dynamics of the atoms. In the development process of a tiny-sized particle, gold atoms must deal with different modification behaviors. Photons traveling along the air-solution interface also alter the characteristics of a developing tiny-sized particle. The electronic structures, modification behaviors, and attained dynamics of the atoms mainly contribute toward the development of tiny-sized particles. Energy under the supplied source and the local resulting forces collectively bind gold atoms. Both internally and externally driven dynamics influence the development process of different tiny-sized particles. Atoms in such developed tiny-sized particles do not experience the collective oscillations upon photons traveling along the air-solution interface. In the study of binding atoms, it is essential to consider the roles of both energy and force. Here, the development of tiny particles having different sizes presents a convincing discussion. Nucleating a distorted particle from the non-uniform amalgamation of tiny-sized particles is also discussed. Copper ; Nucleation ; Surface modification ; Capillary action ; Materials science ; Chemical engineering ; Nanotechnology ; Crystallography ; Analytical Chemistry (journal) ; Chemistry ; Composite material ; Metallurgy ; Chromatography ; Organic chemistry ; Engineering Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Pickering emulsions and particle stabilization
Authors: A.D. Crişan | O. Crisan
Source: Nanomaterials (article, 2023-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Novel Rare Earth (RE)-Free Nanocomposite Magnets Derived from L10-Phase Systems In the quest for novel rare earth (RE)-free magnetic materials, which also exhibit other additional properties such as good corrosion resistance and potential to operate at higher temperatures, an alloy deriving from the binary FePt system, with Mo and B addition, has been synthesized for the first time, using the out-of-equilibrium method of rapid solidification form the melt. The alloy with the composition Fe<sub>49</sub>Pt<sub>26</sub>Mo<sub>2</sub>B<sub>23</sub> has been subjected to thermal analysis through differential scanning calorimetry in order to detect the structural disorder - order phase transformation as well as to study the crystallization processes. For the stabilization of the formed hard magnetic phase, the sample has been annealed at 600 °C and further structurally and magnetically characterized by means of X-ray diffraction, transmission electron microscopy, <sup>57</sup>Fe Mössbauer spectrometry as well as magnetometry experiments. It has been proven that after annealing at 600 °C the tetragonal hard magnetic L1<sub>0</sub> phase emerges via crystallization from a disordered cubic precursor and becomes the predominant phase in terms of relative abundance. Moreover, it has been revealed by quantitative analysis via Mössbauer spectroscopy that the annealed sample exhibits a complex phase structure, where the L1<sub>0</sub> hard magnetic phase is accompanied by few other soft magnetic phases, in minority abundance: the cubic A1, orthorhombic Fe<sub>2</sub>B and residual intergranular region. The magnetic parameters have been derived from 300 K hysteresis loops. It was shown that, contrary to the as-cast sample which behaves as a typical soft magnet, the annealed sample presents strong coercivity and high remanent magnetization, accompanied by a large saturation magnetization. These findings offers good insight into the potential developing of novel class of RE-free permanent magnets, based on Fe-Pt-Mo-B, where the magnetic performance emerges from the co-existence of hard and soft magnetic phases in controlled and tunable proportions, capable of finding good applicability in fields requiring good catalytic properties and strong corrosion resistance. Nanocomposite ; Magnet ; Rare earth ; Materials science ; Phase (matter) ; Astrobiology ; Earth (classical element) ; Nanotechnology ; Physics ; Engineering ; Metallurgy ; Mechanical engineering ; Astronomy Magnetic Properties of Alloys ; Magnetic properties of thin films ; Magnetic and transport properties of perovskites and related materials
Authors: Xinyuan Wan | Xiaojian Xia | Yiyang Chen | Deyuan Lin | Yicheng Hong | Wenzhe Zhang | Linxi Hou
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Preparation of Quaternary Ammonium Gemini Surfactant and Its Application in Insulator Cleaning In this paper, quaternary ammonium salt type Gemini surfactant G12 was designed and synthesized, and its structure was characterized by infrared and nuclear magnetic resonance. The surface tension, permeability, emulsification ability and cleaning of insulator surface contamination in the composite system were tested, and the test results showed that it had low critical micelle concentration (cmc) and good emulsification performance. Due to the presence of rigid groups, the permeability is average. When quaternary ammonium Gemini surfactant G12 is mixed with permeant JFC-E, and is combined with auxiliary and organic solvent, the cleaning rate of insulators can reach more than 90%. Pulmonary surfactant ; Ammonium ; Surface tension ; Critical micelle concentration ; Chemical engineering ; Chemistry ; Solvent ; Micelle ; Permeability (electromagnetism) ; Materials science ; Polymer chemistry ; Nuclear chemistry ; Organic chemistry ; Aqueous solution Surfactants and Colloidal Systems ; Enhanced Oil Recovery Techniques ; Petroleum Processing and Analysis
Authors: L. Imhoff | M. B. Di Marco | C. Lavado | S. Barolin | M. G. Stachiotti
Source: arXiv (Cornell University) (preprint, 2023-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancement of optical absorption in multiferroic (1-x)PZT-xPFN thin films: Experiments and first-principles analysis Multiferroic compounds have gained research attention in the field of ferroelectric photovoltaics due to the presence of transition-metal d states from magnetic ions, which tend to reduce the bandgap value. In this work, 0.5Pb(Zr0.52Ti0.48)O3 - 0.5Pb(Fe0.5Nb0.5)O3 PZTFN0.5 thin films were synthesized using a sol-gel route to investigate the effect of iron doping on optical and multiferroic properties. For comparative analysis, the end-member compositions, Pb(Zr0.52Ti0.48)O3 (PZT) and Pb(Fe0.5Nb0.5)O3 (PFN), were also synthesized under identical conditions. Our results revealed that the presence of Fe ions, besides inducing multiferroic behavior, effectively enhances the optical absorption of the material in the visible light region. Optical transitions at 3.0 eV (2.4 eV) and 2.7 eV (2.2 eV) for the direct (indirect) bandgap were determined for PZTFN0.5 and PFN, respectively, indicating that the absorption edges of the iron-containing films result more promising than PZT (Eg 3.6eV) for photovoltaic applications. Both PZTFN0.5 and PFN thin films exhibit multiferroic behavior at room temperature, with different electric and magnetic properties. While PZTFN0.5 presents saturated hysteresis loops with remanent polarization values around 10 uC/cm2 and magnetization of 1.6 emu/cm2, PFN displays significantly larger remanence (31 emu/cm2) but poorer ferroelectric properties due to the presence of leakage. Microscopic insights into the structural and electronic properties of the PZTFN0.5 solid solution were provided from first-principles calculations. Multiferroics ; Ferroelectricity ; Materials science ; Band gap ; Thin film ; Remanence ; Magnetization ; Absorption (acoustics) ; Doping ; Condensed matter physics ; Nanotechnology ; Optoelectronics ; Magnetic field ; Dielectric ; Composite material ; Physics Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Seyed Borhan Mousavi
Source: Research Square (preprint, 2023-12-14)
Field: Chemistry — Analytical Chemistry

Optimizing Nanofluid Formulations for Enhanced Thermophysical Properties in Crude Oil: A Study of MWCNTs and SDS in EOR Processes Nanofluid ; Enhanced oil recovery ; Crude oil ; Materials science ; Chemical engineering ; Petroleum engineering ; Chromatography ; Thermodynamics ; Chemistry ; Nanotechnology ; Nanoparticle ; Engineering ; Physics Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Oil and Gas Production Techniques
Source: ARPN Journal of Engineering and Applied Sciences (article, 2023-08-30)
Field: Materials Science — Polymers and Plastics

Thermal analysis and microstructure of Carbon Black nanoparticles from Coconut Shells Carbon Black (CB) is widely used as a filler in rubber materials. CB has been obtained from the thermal cracking process of petroleum hydrocarbons. With the depletion of petroleum reserves, it is necessary to substitute carbon black using natural materials such as coconut shells. This research studied the thermal and microstructure properties of Coconut Shell Nanoparticles (CSNP). CSNP was synthesized by the ball mill method and coprecipitation method. Synthesis of Coconut Shell (CS) by coprecipitation method with various solvents affects the thermal properties and microstructure of the resulting carbon black. Morphological results showed that most of the carbon pores were formed, and the dominant elements in the sample were carbon and oxygen. The appearance of the absorption band, which is characteristic of CB in CS samples, was confirmed from the FTIR results. In addition, from XRD analysis, the particle size of CSNP1, CSNP2, CSNP3 samples was (33.2, 52.92, and 54.98) nm with an amorphous structure. The endothermic peak is associated with phase reduction and decomposition reactions. The thermal stability of nanoparticle coconut shells is better than coconut shells Carbon black ; Microstructure ; Coprecipitation ; Materials science ; Thermal decomposition ; Carbon fibers ; Chemical engineering ; Thermogravimetric analysis ; Endothermic process ; Composite material ; Thermal stability ; Natural rubber ; Chemistry ; Adsorption ; Composite number ; Organic chemistry Polymer Nanocomposites and Properties ; Fiber-reinforced polymer composites ; Carbon Nanotubes in Composites
Authors: Marta Pasquini | Marco Stenta
Source: ChemRxiv (preprint, 2023-11-03)
Field: Materials Science — Materials Chemistry

LinChemIn: Route Arithmetic — Operations on Digital Synthetic Routes Computational tools are revolutionizing our understanding and prediction of chemical reactivity by combining traditional data analysis techniques with new predictive models. These tools extract additional value from the reaction data corpus, but to effectively convert this value into actionable knowledge, domain specialists need to interact easily with the computer-generated output. In this application note, we demonstrate the capabilities of the open-source Python toolkit LinChemIn, which simplifies the manipulation of reaction networks and provides advanced functionality for working with synthetic routes. LinChemIn ensures chemical consistency when merging, editing, mining, and analyzing reaction networks. Its flexible input interface can process routes from various sources, including predictive models and expert input. The toolkit also efficiently extracts individual routes from the combined synthetic tree, identifying alternative paths and reaction combinations. By reducing the operational barrier to accessing and analyzing synthetic routes from multiple sources, LinChemIn facilitates a constructive interplay between Artificial Intelligence and human expertise. Computer science ; Python (programming language) ; Consistency (knowledge bases) ; Constructive ; Process (computing) ; Data mining ; Artificial intelligence ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Chemical Sensor Technologies
Authors: Klaus H. Eckstein | Tobias Hertel
Source: arXiv (Cornell University) (preprint, 2023-09-05)
Field: Materials Science — Materials Chemistry

Electronic Structure and Scaling of Coulomb Defects in Carbon Nanotubes from Modified Hückel Calculations Controlled doping and understanding its underlying microscopic mechanisms is crucial for advancement of nanoscale electronic technologies, especially in semiconducting single-wall carbon nanotubes (s-SWNTs), where adsorbed counterions are known to govern redox-doping levels. However, modeling the associated 'Coulomb defects' is challenging due to the need for large-scale simulations at low doping levels. Using modified Hückel calculations on 120 nm long s-SWNTs with adsorbed $\rm Cl^-$ ions, we study the scaling properties of shallow Coulomb defect states at the valence band edge and quantum well (QW) states in the conduction band. Interestingly, the QW states may underlie observed exciton band shifts of inhomogeneously doped semiconductors. Binding energies of Coulomb defects are found to scale with counterion distance, effective band mass, relative permittivity and counterion charge according to $d^{α-2}m^{α-1}ε_r^{-α}|z_j|^α$, with $α$ as an empirical parameter, deepening our understanding of s-SWNT doping. Doping ; Coulomb ; Condensed matter physics ; Semiconductor ; Exciton ; Carbon nanotube ; Counterion ; Materials science ; Valence (chemistry) ; Scaling ; Ion ; Nanotechnology ; Physics ; Electron ; Quantum mechanics ; Optoelectronics Carbon Nanotubes in Composites ; Graphene research and applications ; Fullerene Chemistry and Applications
Authors: Rhyan Barrett | Julia Westermayr
Source: arXiv (Cornell University) (preprint, 2023-10-05)
Field: Materials Science — Materials Chemistry

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules In recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks like strategy games, and it has found applications in complex domains, including protein folding. In the realm of quantum chemistry, machine learning methods have primarily served as predictive tools or design aids using generative models, while reinforcement learning remains in its early stages of exploration. This work introduces an actor-critic reinforcement learning framework suitable for diverse optimization tasks, such as searching for molecular structures with specific properties within conformational spaces. As an example, we show an implementation of this scheme for calculating minimum energy pathways of a Claisen rearrangement reaction and a number of SN2 reactions. Our results show that the algorithm is able to accurately predict minimum energy pathways and thus, transition states, therefore providing the first steps in using actor-critic methods to study chemical reactions. Reinforcement learning ; Traverse ; Computer science ; Chemical space ; Folding (DSP implementation) ; Space (punctuation) ; Artificial intelligence ; Generative grammar ; SN2 reaction ; Theoretical computer science ; Chemistry ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: Kong Ooi Tan
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2023-02-17)
Field: Chemistry — Spectroscopy

Dynamic Nuclear Polarization: Theory, Instrumentation, and Applications Dynamic Nuclear Polarization (DNP) is a hyperpolarization technique used to improve the sensitivity of NMR experiments. There has been a remarkable growth ranging from method development, advancement in instrumentation, and applications in the field of MAS-DNP NMR. In this review, we provide a comprehensive overview on the recent methodological, instrumental developments, and the applications of the DNP techniques. In contrast to other review articles in literature, our article provides an extensive and elaborated coverage on the topic of the pulsed DNP techniques, and hardware such as MAS-DNP probes, microwave sources, and cryogenics. In the end, a perspective on the future development and prospect on the development and application of the DNP techniques will be discussed. Instrumentation (computer programming) ; Polarization (electrochemistry) ; Computer science ; Physics ; Programming language ; Chemistry Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Nuclear physics research studies
Authors: De Oliveira, Danilo Hirabae
Source: KTH Publication Database DiVA (KTH Royal Institute of Technology) (article, 2023-01-01)
Field: Materials Science — Biomaterials

Integrative structural biology of protein fibers: Spider silk and beta-lactoglobulin nanofibrils Proteins found in nature offer a vast range of exceptional materials, including high-performancebiopolymers such as spider silks and whey protein nanofibrils. Fibrous proteins possess immensepotential for developing novel materials suited for various applications, such as medicalbiomaterials or industrial products. This thesis uses an interdisciplinary approach based onexperimental and computational methods to present insights into the fundamental aspects ofprotein fibers, exploring details on the molecular level and their self-assembly.Spider silk threads exhibit strength, elasticity, and the ability to withstand high-energy loads.Additionally, silk is naturally degradable, and compatible with cell growth, and non-immunogenic.This thesis examines the molecular assembly of spider silk, particularly the secondary structurelevel, which contributes greatly to its properties. We unveil the structural details of therecombinant spidroins 4RepCT and the CT domain over hydrophobic/hydrophilic surfaces,describing their periodic oriented macrostructure and stability. Furthermore, it is reported that theCT domain form β-nanocrystalline components, revealing a specific segment (helix No4) that canself-assemble into nanofibrils in a pH-sensitive manner. In addition, we describe the method ofsortase-mediated transpeptidation reaction used to catalyze the covalent coupling of the spidroins4Rep and CT, resulting in partially isotopically labeled fibers suitable for solid-state NMRspectroscopy analyses.β-lactoglobulin is an emerging protein source used to create advanced biomaterials because of itshigh availability and ability to assemble to protein nanofibrils (PNFs). Recombinant and syntheticβ-lactoglobulin PNFs with isotopic labelling are generated and analyzed using solid-state NMRspectroscopy and atomic force microscopy. The fibrils of both species present congruenciesregarding morphology with unbranched conformation and a height of approximately 6 nm. At thesame time, their NMR spectra demonstrate accordance with their hydrophobic residues (i.e., Ala,Val, Ile, and Leu) as β-sheets. In addition, distinct inter-residue cross-peaks of Ser-Thr and LeuIle provide insights into the molecular structure of β-lactoglobulin PNF.This thesis presents new knowledge about the hierarchy of protein fibrils and the structure ofprotein-based materials at the molecular level. This knowledge can unlock the design anddevelopment of innovative protein-based materials for various applications. Spider silk ; SILK ; Spider ; Structural biology ; Protein structure ; Domain (mathematical analysis) ; Covalent bond ; Protein domain Silk-based biomaterials and applications ; Cancer and biochemical research ; Diatoms and Algae Research
Authors: Somayyeh Sadat Afi Kheljani | Khadijeh Didehban | Mohammad Atai | Changle Chen | Naeimeh Bahri‐Laleh
Source: Research Square (preprint, 2023-04-17)
Field: Chemistry — Organic Chemistry

New strategy for the synthesis of photo-crosslinkable polyalphaolefin resins and related biocompatible three-dimensional networks Biocompatible material ; Materials science ; Polymer science ; Nanotechnology ; Chemical engineering ; Engineering ; Biomedical engineering Photopolymerization techniques and applications ; Chemical Synthesis and Analysis ; Advanced Polymer Synthesis and Characterization
Authors: Fiyinfoluwa Demilade Ojeniyi | Folashade Adeola Ehigie | Ayodeji Adebayo Fakuade | Babatunde Paul Ayoola | Leonard Ona Ehigie
Source: Research Square (preprint, 2023-11-01)
Field: Chemistry — Organic Chemistry

Identification of Potential Inhibitors Against Staphylococcus Aureus: In Silico Analysis of the LLM Gene as a Therapeutic Target Abstract Staphylococcus aureus is a bacterium that poses a significant global health threat due to its versatile pathogenicity and increasing antibiotic resistance. To counteract this menace, researchers have been exploring strategic approaches, such as targeting the bacterium's essential genes. In this study, the focus is on the LLM gene, which is crucial for bacterial lysis and methicillin resistance. In silico analysis was conducted to identify the protein as a potential therapeutic target. Various computational techniques, including molecular docking and molecular dynamics simulations, were employed to assess the inhibitory potential of different compounds against this target, benchmarking them against the standard drug, Tunicamycin. Through virtual screening, twenty-two ligands were docked against the protein receptor and six promising inhibitors were indetified, namely: ZINC06605913, ZINC06905586, ZINC35022243, ZINC40483738, ZINC90417652, and ZINC85428484. Among these, Zinc 90417652 (ZIN) emerged as a frontrunner, demonstrating superior binding affinity and stability metrics compared to Tunicamycin. Molecular dynamics analyses, spanning RMSD, RMSF, Rg, SASA, and MM-PBSA, validated the stability and dynamics of the LLM protein in the presence of ZIN. Further, binding free energy evaluations accentuated ZIN's superior binding profile, and residue decomposition analyses pinpointed key residues integral to this enhanced binding. Overall, the findings of this study highlight the potential of Zinc 90417652 as a lead candidate for the development of potent antimicrobial agents against Staphylococcus aureus, offering a promising avenue for combating this global health threat. In silico ; Computational biology ; Staphylococcus aureus ; Antibiotic resistance ; Biology ; Docking (animal) ; Chemistry ; Microbiology ; Gene ; Bacteria ; Antibiotics ; Genetics ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Biochemical and Structural Characterization