jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Universiti Teknologi MARA | M S Md Nor | Z. Salleh | Nik Rozlin Nik Masdek | S. Kushairi | M Z Abu | AANS Technical and Services Sdn Bhd | N J N Omar
Source: International Journal of Integrated Engineering (article, 2022-09-06)
Field: Materials Science — Metals and Alloys

Effects of Current Density and Deposition Time on Corrosion Behaviour of Nickel-based Alloy Coatings Corrosion of fasteners is an on-going issue and stainless steel 304 (SS304) is prone to this destructive process. One method to mitigate corrosion is electrodeposition of Co-Ni-Fe nanoparticles. This paper studied the effects of deposition time and current density on corrosion behaviour of Co-Ni-Fe coated SS304 bolt. Co-Ni-Fe ternary alloys were electrodeposited onto SS304 bolt in 15, 30, or 45 minutes by using current density of 28, 35, 42 mA/cm2. Combinations of these parameters produced 9 samples. These samples were electrochemically tested by a potentiostat using open circuit potential (OCP) and potentiodynamic polarization (PDP). The samples were also characterised in terms of surface roughness and thickness of the coatings by using 3D surface metrology system. The OCP value decreased when deposition time was increased. All sample synthesised in 30 minutes had a more stable OCP curve. PDP curves exhibited active behaviour without passivation region. The corrosion potential (Ecorr) of T15 samples was more anodic than T30 and T45 samples. The corrosion current density (Icorr) of all samples fluctuated. Sample synthesised in 30 minutes using 42 mA/cm2 had the lowest corrosion rate. It was found that the surface roughness influences the corrosion behaviour in which a lower surface roughness tends to produce coating with better corrosion performance. Current density had small effect on the thickness of coating, whereas the tendency of a thickness to increase was obvious for deposition time. Materials science ; Corrosion ; Passivation ; Metallurgy ; Coating ; Current density ; Surface roughness ; Alloy ; Deposition (geology) ; Polarization (electrochemistry) ; Surface finish ; Composite material ; Layer (electronics) ; Chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings
Authors: Sławomir Antonii Bojarowski | Barbara Gruza | Damian Trzybiński | Radosław Kamiński | Anna A. Hoser | Prashant Kumar | Krzysztof Woźniak | P.M. Dominiak
Source: ChemRxiv (preprint, 2022-01-27)
Field: Materials Science — Materials Chemistry

New refinement strategies for pseudoatom databank - towards wider range of application Pseudoatom databanks, collecting parameters of multipole model of electron densities for various atom types, are used to replace Independent Atom Model by the more accurate Transferable Aspherical Atom Model (TAAM) in crystal structure refinement. They may also be used to reconstruct electron density of a molecule, crystal or biomacromolecular complex in fast yet quite accurate way and compute from it various properties, like energy of electrostatic interactions, for example. Even faster, but similarly accurate in electrostatic energy estimations model exists, the aug-PROmol. Model analogous to aug-PROmol cannot be built from the current pseudoatom databanks, as they perform badly when truncated to the monopole level. Here we searched for new strategies of multipole model refinements, leading to better parametrization already at the monopole level. This would allow to create in a single route of model parametrization a pseudoatom databank, which would be suitable for both crystal structure refinement and rapid electrostatic energy calculations. Such a route does not exist yet, because as we show here, the aug-PROmol model, alternative to the current pseudoatom databanks, is not suitable for crystal X-ray structure refinement. Here we show that cumulative approach to multipole model refinements, as oppose to simultaneous or iterative refinements of all multipole model parameters (Pv, κ, Plm, κ') leads to substantially different models of electron density. Cumulative refinement of Plm first and then κ' parameters is much worse than simultaneous. It results in electron density model giving wrong estimates of electrostatic interaction energies and atomic displacement parameters. Cumulative refinement of two blocks of parameters, Pv and κ first and then Plm and κ', on the other hand, leads to the Pv𝜅|Plm𝜅’ model having promising properties. It is similarly good as University at Buffalo DataBank (UBDB) of pseudoatoms in X-ray structure TAAM refinement and electrostatic energy estimations, especially for less polar molecules. When truncated to monopole level, the Pv𝜅 model has a chance to replace the aug-PROmol in fast yet accurate electrostatics energy calculations, although some improvements in κ parametrization for polar functional groups are still needed. The Pv𝜅|Plm𝜅’ model is also a source of point charges which behave similarly to the RESP charges in electrostatic interaction energy estimations. Multipole expansion ; Parametrization (atmospheric modeling) ; Physics ; Range (aeronautics) ; Statistical physics ; Electron density ; Magnetic monopole ; Computational physics ; Electron ; Quantum mechanics ; Materials science Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Joschua Helmer | Olli J. Pakkanen | Chris Gendy | Alexander Hepp | Heikki M. Tuononen | Felicitas Lips
Source: Chemical Communications (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Tetracyclic silaheterocycle formed through a pericyclic reaction cascade including a two-fold intramolecular C–C bond activation Reductive debromination of the tribromoamidosilane 2 gave the tetracyclic silaheterocycle 3 through a unique reaction cascade involving unprecedented two-fold intramolecular cycloaddition by transient silylenes. Experimental and computational analyses of the reaction mechanism allowed the identification of the key intermediates that lead to the silaheterocycle 3 or, alternatively, to the cyclotrisilene 19. Pericyclic reaction ; Intramolecular force ; Chemistry ; Cascade ; Cycloaddition ; Cascade reaction ; Stereochemistry ; Computational chemistry ; Catalysis ; Organic chemistry Synthesis and characterization of novel inorganic/organometallic compounds ; Organoboron and organosilicon chemistry ; Organometallic Complex Synthesis and Catalysis
Authors: Marcel T. Seuffert | Tim Granath | Thomas Kasper | Ruben Maile | Rosa Pujales–Paradela | Johannes Prieschl | Susanne Wintzheimer | Karl Mandel | Klaus Müller‐Buschbaum
Source: ChemPlusChem (article, 2022-12-07)
Field: Chemistry — Inorganic Chemistry

Tuning Magnetic and Photophysical Properties of Luminomagnetic Metal‐Organic Framework Composites in an Inverse Core‐Satellite Structure Abstract Luminomagnetic composites have been synthesized that allow for an individual tuning of luminescence intensity, chromaticity and magnetization by combination of superparamagnetic, citrate‐stabilized iron oxide nanoparticles with the luminescent MOFs 3 ∞ [Ln 2 (BDC) 3 (H 2 O) 4 ] (Ln=Eu, Tb; BDC 2− =terephthalate). The components are arranged to a concept of inverse structuring compared to previous luminomagnetic composites with MOF@magnetic particle (shell@core) composition so that the luminescent MOF now acts as core and is covered by magnetic nanoparticles forming the satellite shell. Thereby, the magnetic and photophysical properties are individually tuneable between high emission intensity (1.2 ⋅ 10 6 cps mg −1 ) plus low saturation magnetization (6 emu g −1 ) and the direct opposite (0.09 ⋅ 10 6 cps mg −1 ; 42 emu g −1 ) by adjusting the particle coverage of the MOF. This is not achievable with a core‐shell structure having a magnetic core and a dense MOF shell. The composition of the composites and the influence of different synthesis conditions on their properties were investigated by SEM/EDX, PXRD, magnetization measurements and photoluminescence spectroscopy. Satellite ; Inverse ; Core (optical fiber) ; Metal-organic framework ; Materials science ; Metal ; Composite material ; Nanotechnology ; Chemistry ; Physical chemistry ; Metallurgy ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics
Authors: Wei Li | Chris D. Rielly | Brahim Benyahia
Source:  (article, 2022-01-15)
Field: Materials Science — Materials Chemistry

Targeting Desired Particle Size for Improved Dissolution and Manufacturability of Mefenamic Acid This work aims at the production of uniformly sized, equant shaped crystals using a direct nucleation control (DNC) strategy to help achieve enhanced manufacturability and bioavailability of the active pharmaceutical ingredients (API). A crystallization system equipped with in situ and external wet-milling devices was used. The experiments were conducted using mefenamic acid (MFA) mixed into solvents of 2-butanol and heptane with a mass ratio of 90:10. Firstly, a linear cooling crystallization was conducted as a reference case and also to identify suitable DNC set-points, which were then implemented using closed-loop feedback control based on the measurement of the FBRM counts. The in situ and external wet-milling based DNC approaches were compared in terms of temperature cycling efficiency and final crystal size and shape. This integrated wet-milling crystallization system demonstrated enhanced control over the crystal size distribution (CSD) and morphology compared to conventional cooling crystallization processes. In addition, the expansion of the design space was achieved by integrating wet-mill to DNC crystallization compared to the cooling crystallization-only process. In addition, enhanced control of the rate of nucleation and attrition is accomplished through combining wet-milling and DNC. Crystallization ; Mefenamic acid ; Materials science ; Dissolution ; Nucleation ; Design for manufacturability ; Particle size ; Crystal (programming language) ; Chemical engineering ; Process engineering ; Mechanical engineering ; Computer science ; Chemistry ; Chromatography ; Engineering Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Chromatography in Natural Products
Authors: Yudong Li | Ying Li | Yanan Dong | Chungu Xia | Yuehui Li
Source: Chinese Journal of Organic Chemistry (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Manganese-Catalyzed Allylation of Quinazolinones with 4-Vinyl-1,3-dioxolan-2-one via C—H Activation The ortho-allylation of quinazolinones with 4-vinyl-1,3-dioxolan-2-one via manganese catalysis has been described. A series of allylation products with potential applications have been obtained. This protocol is also highlighted by good compatibility of functional groups and excellent E/Z selectivity. This work broadens the scope of Mn-catalyzed C-C coupling reactions. Chemistry ; Manganese ; Catalysis ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry ; Polymer chemistry Quinazolinone synthesis and applications ; Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions
Authors: Sergio Serrano-Buitrago | Josué Jiménez | Ruth Prieto‐Montero | Florencio Moreno | Virginia Martínez‐Martínez | Beatriz Lora Maroto | Santiago de la Moya Cerero
Source:  (article, 2022-11-17)
Field: Materials Science — Materials Chemistry

Exploring BINOL-O-BODIPY-Based Dimers as Advanced Chromophoric Platforms Enabling Triplet State Population An example of a new BODIPY design with triplet state population is reported: BINOL-O-BODIPY-based dimer. This new design combines two easily accessible structural features with a demonstrated capability of populating triplet states without the need for iodine or heavy metals: meso-p-phenylene-bridged BODIPY dimer and BINOL-O-BODIPY. BODIPY ; Dimer ; Population ; Photochemistry ; Chemistry ; Materials science ; Physics ; Fluorescence ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Porphyrin and Phthalocyanine Chemistry
Authors: Nils Demazy | Pablo G. Argudo | Guillaume Fleury
Source: Small (article, 2022-12-11)
Field: Materials Science — Materials Chemistry

Competitive Registration Fields for The Development of Complex Block Copolymer Structures by A Layer‐by‐Layer Approach Block copolymer (BCP) self-assembly in thin films is an elegant method to generate nanometric features with tunable geometrical configurations. By combining directed assembly and hybridization methods, advances in nano-manufacturing have been attested over the past decades with flagship applications in lithography and optics. Nevertheless, the range of geometrical configurations is limited by the accessible morphologies inherent to the energy minimization process involved in BCP self-assembly. Layering of nanostructured BCP thin films has been recently proposed in order to enrich the span of nanostructures derived from BCP self-assembly with the formation of non-native heterostructures such as double-layered arrays of nanowires or dots-on-line and dots-in-hole hierarchical structures. In this work, the layer-by-layer method is further exploited for the generation of nano-mesh arrays using nanostructured BCP thin films. In particular, a subtle combination of chemical and topographical fields is leveraged in order to demonstrate design rules for the controlled registration of a BCP layer on top of an underneath immobilized one by the precise tuning of the interfacial chemical field between the two BCP layers. Materials science ; Lithography ; Layer by layer ; Nanotechnology ; Nanostructure ; Layer (electronics) ; Nanowire ; Copolymer ; Thin film ; Template ; Nanolithography ; Self-assembly ; Nano- ; Fabrication ; Polymer ; Optoelectronics ; Composite material Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies
Authors: Xin Li | Qiufan Cheng | Shiliang Guo | Zhiquan Li
Source: Photonics (article, 2022-05-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research of Gate-Tunable Phase Modulation Metasurfaces Based on Epsilon-Near-Zero Property of Indium-Tin-Oxide In this paper, we proposed a reflection phase electrically tunable metasurface composed of an Au/Al2O3/ITO/Au grating structure. This antenna array can achieve a broad phase shift continuously and smoothly from 0° to 320° with a 5.85 V applied voltage bias. Tunability arises from field-effect modulation of the carrier concentrations or accumulation layer at the Al2O3/ITO interface, which excites electric and magnetic resonances in the epsilon-near-zero region. To make the reflected phase tuning range as wide as possible, some of the intensity of the reflected light is lost due to the excited surface plasmon effect. Simulation results show that the effect of optimal phase modulation can be realized at a wavelength range of 1550 nm by modulating the carrier concentration in our work. Additionally, we utilized an identical 13-unit array metasurface to demonstrate its application to the beam steering function. This active optical metasurface can enable a new realm of applications in ultrathin integrated photonic circuits. Materials science ; Optoelectronics ; Indium tin oxide ; Modulation (music) ; Phase (matter) ; Plasmon ; Optics ; Grating ; Phase modulation ; Beam steering ; Photonics ; Electric field ; Layer (electronics) ; Beam (structure) ; Physics ; Phase noise ; Nanotechnology Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Yukai Wang
Source: Journal of Applied Mathematics and Physics (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polarization-Independent Metamaterial Sensing Based on Electromagnetically Induced Transparency We propose a metamaterial structure that can achieve electromagnetically induced transparency and polarization—independent of the incident wave. The structure consists of a regular octagonal frame and four L-shaped metal wires arranged periodically. There is a strong transparent window at 4.28 GHz. Our calculation results are in good agreement with the simulation results. When changing the excitation polarization of the incident wave, the transmission spectrum remains stable. Furthermore, when we adjust the permittivity of the medium in front of the metamaterial, the frequency of the transmission valley shifts linearly with the change in permittivity. This structure can be independent of the polarization of the incident wave and has potential inspiration in fields such as sensing. Metamaterial ; Electromagnetically induced transparency ; Polarization (electrochemistry) ; Permittivity ; Optics ; Excitation ; Tunable metamaterials ; Physics ; Optoelectronics ; Materials science ; Dielectric Metamaterials and Metasurfaces Applications ; Quantum optics and atomic interactions ; Plasmonic and Surface Plasmon Research
Authors: B. Felcia Merlin | R. Amrutha
Source: Acta Physica Polonica A (article, 2022-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spectroscopic and HLCT Analysis on 4,7-Di(2-Thienyl)-2,1,3-Benzothiadiazole and Its Di-Substituted Derivatives for Development of Potent Hole Transport Material: DFT Approach In the present study, the doping effect of the di-substitution of F, Cl, CH3, OCH3, OH, NO2 to the reference donor-acceptor molecule 4,7-di-(2-thienyl)-2,1,3-benzothiadiazole (DTBT) has been reported by quantum chemical calculations in hybrid local charge transfer (S0 S1) state exciton process. The variation in molecular geometry confirms the charge transfer from the reference donor-acceptor unit to the substituted groups, except for the CH3 substitution. The UV-Visible absorption, fluorescence emission, and Raman spectral characterization of the investigated systems validate the incidence of charge transfer. In frontier molecular orbital analysis, the decrease in the energy gap value of DTBT molecule after the addition of substituents indicates the intramolecular charge transfer from the donoracceptor unit to the substituents, except for DTBT:CH3. It also reveals higher charge carrier mobility in the investigated systems. The ionization potential, electron affinity, and re-organization energy analyses confirm that DTBT:OH molecular system causes the energy barriers to be reduced, displaying higher hole and electron transportability compared with the parent DTBT molecule and other substituents. The natural bond orbital analysis provides evidence that the DTBT:OCH3, DTBT:OH, and DTBT:NO2 molecular systems can be useful in the design of nonlinear optical materials. The natural population analysis confirms that the electron charge carrier mobility from the donor-acceptor unit to the substituted group increases upon the doping of halogen atoms. The calculated first-order hyperpolarizability value reveals that DTBT:NO2 molecule has a higher value compared to that of all other investigated systems. Hence, the present study will be useful in the design of novel hole transport materials. Materials science ; Physics Nonlinear Optical Materials Research ; Synthesis of Tetrazole Derivatives ; Inorganic and Organometallic Chemistry
Authors: Alain Prat | J.L. Hodeau
Source: Journal of Synchrotron Radiation (article, 2022-11-25)
Field: Materials Science — Materials Chemistry

A compact-rigid multi-analyser for energy and angle filtering of high-resolution X-ray experiments. Part 1. Principles and implementation Diffraction and spectroscopy instruments using a filtering process with several analyser crystals have existed for about 30 years at synchrotron radiation sources, but they are difficult to use on laboratory sources. Several diffraction multi-filtering systems for powder diffraction experiments have been studied and optimized, in order to show the relevance, simplicity and efficiency of their implementation. Optical filter systems containing one or many diffracting elements, precisely positioned in a rigid manner on a logarithmic spiral surface and having a stability that allows high resolution and high sensitivity to powder diffraction experiments, have been developed. After having tested prototypes with various geometries, we present in particular the realization of a small rigid-compact multi-analyser comb that allows 20-50 measurements on synchrotron radiation sources to be filtered in parallel, but also and especially that can be adapted on laboratory X-ray sources (Ag Kα<sub>1</sub>) to increase by an order of magnitude the intensities and resolutions of the measurements. Such a rigid-compact multi-analyser block can advantageously be associated with `photon-counting' 1D and 2D detectors in order to drastically improve the detection thresholds of powder diffraction measurements to better than 0.1%, which allows the detection/quantification/analysis of minor phases in studies of `real' complex materials. Analyser ; Diffraction ; Optics ; Detector ; Synchrotron radiation ; Powder diffraction ; Realization (probability) ; Resolution (logic) ; Materials science ; Physics ; Synchrotron ; Filter (signal processing) ; Bragg's law ; Computer science ; Nuclear magnetic resonance X-ray Diffraction in Crystallography ; High-pressure geophysics and materials ; Crystal Structures and Properties
Authors: Wenlong Xiao
Source: Materials Lab (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Metastability Engineering in Titanium Alloys Enables Advanced Structural/Functional Properties The concept of “metastability engineering” has been successfully used in metallic structural materials to enhance mechanical properties. In the present perspective, the authors propose that the metastability engineering strategy can be introduced to titanium (Ti) alloys by destabilizing the β phase and taking advantage of metastable phases mediated phase transformation and mechanical twinning. The utilization of metastability engineering strategy and associated structural and functional properties of Ti alloys are outlined. Metastability ; Crystal twinning ; Materials science ; Titanium ; Phase (matter) ; Titanium alloy ; Transformation (genetics) ; Perspective (graphical) ; Metallurgy ; Computer science ; Microstructure ; Chemistry ; Artificial intelligence Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; MXene and MAX Phase Materials
Authors: Т. М. Полетика | С. Л. Гирсова | S. M. Bitter | А. И. Лотков
Source: Metals (article, 2022-10-14)
Field: Materials Science — Materials Chemistry

Effect of Aging Treatments on the Structure, Deformation Response, and R Transformation in Nanocrystalline Ti–50.9 at.% Ni Alloy This paper presents the results of a transmission electron microscope study of the influence of the size, morphology, and spatial distribution of coherent Ti3Ni4 particles on the nature of the R transformation; the morphology of the R phase; and the deformation response depending on the aging temperature in nanocrystalline Ti–50.9 at.% Ni alloy with a grain–subgrain structure. It has been established that with an increase in the aging temperature, the size and spatial distribution of Ti3Ni4 particles change from being located on dislocations at an aging temperature of 300 °C to precipitation at sub-boundaries at an aging temperature of 400 °C, 450 °C. Correspondingly, the morphology of the R phase changes from nanodomain-like to a lamellar self-accommodation structure. Studies have shown that the morphology of the R phase, in turn, affects the deformation response of the material. In the case of lamellar self-accommodation morphology, localized R transformation develops in a Lüders-like manner. Lamellar structure ; Materials science ; Nanocrystalline material ; Morphology (biology) ; Alloy ; Transmission electron microscopy ; Precipitation ; Deformation (meteorology) ; Phase (matter) ; Grain size ; Crystallography ; Metallurgy ; Composite material ; Nanotechnology ; Chemistry ; Geology ; Physics Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties