jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lukas Quackatz | Elin M. Westin | Axel Griesche | Arne Kromm | Thomas Kannengießer | Kai Treutler | Volker Wesling | Sten Wessman
Source: Welding in the World (article, 2024-11-30)
Field: Materials Science — Metals and Alloys

Assessing ferrite content in duplex stainless weld metal: WRC ‘92 predictions vs. practical measurements Abstract The weldability of stainless steels is largely controlled by the chemical composition, and alloys with ferritic or ferritic-austenitic solidification show the highest resistance to hot cracking. As the resulting phase balance also affects the final properties, it may be beneficial to both foresee and measure the weld metal ferrite content. The WRC ‘92 constitution diagram is currently the most accurate prediction tool available, but it does not take the cooling rate into consideration and the precision may be less accurate for stainless steels with high ferrite numbers (FNs). This study aims to assess the reliability of the WRC ‘92 diagram for weld metals with FN &gt; 50. The chemical composition was altered through gas tungsten arc welding (GTAW) of UNS S32205 with ER347 filler wire that had been coated using physical vapor deposition (PVD) with either niobium (Nb), copper (Cu), nickel (Ni), manganese (Mn), carbon (C), or silicon (Si). The actual ferrite content was evaluated using image analysis, FeriteScope and X-ray diffraction (XRD). While predictions from the WRC ‘92 diagram were deemed acceptable for Ni, Si, and Mn, notable deviations were observed for Nb, Cu, and C. The FeriteScope exhibited a consistent trend with image analysis, albeit with slightly higher FN values, wider scatter, and the conversion factor from FN to vol% is open for discussion. The lowest accuracy and largest spread were obtained using non-contact XRD, rendering it unsuitable for ferrite measurements of welds. These findings underscore the need for improved prediction tools and appropriate measurement methods for assessing ferrite content in duplex weld metals. Materials science ; Ferrite (magnet) ; Solid mechanics ; Duplex (building) ; Metallurgy ; Welding ; Metal ; Composite material Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Microstructure and Mechanical Properties of Steels
Authors: Zhigang Gui | Haiyan Zhu | Zhe Wang | M. Umar Farooq | L. Bellaïche | Li Huang
Source: npj Computational Materials (article, 2024-03-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Stoner instability-mediated large magnetoelectric effects in 2D stacking electrides Abstract Strong magnetoelectric effects in single-phase two-dimensional (2D) materials are extremely rare in nature. Here by first-principles calculations, we find a strong magnetoelectric coupling in polar stacking bilayer Hf 2 S that allows the reversal of net magnetic moments with the reversal of electric dipoles. Further analysis shows that such strong magnetoelectric effects benefit from the Stoner instability of surface Hf atoms triggered by polar stacking. Moreover, an unexpectedly large out-of-plane electric polarization (which is at least two times larger than that of bilayer BN) survives in the material, despite its metallicity. The large electric polarization is ascribed to the delocalized interlayer electrons which generally present in layered electride materials. It is quite interesting that large electric polarization, metallicity and magnetism coexist in one single-phase material. Our findings reveal rich physical phenomena to be explored in 2D stacking multiferroics and suggest an alternative way of searching for strong magnetoelectric materials with ultrathin thickness. Stacking ; Instability ; Condensed matter physics ; Materials science ; Physics ; Nuclear magnetic resonance ; Mechanics Multiferroics and related materials ; Ammonia Synthesis and Nitrogen Reduction ; Advanced Condensed Matter Physics
Authors: Yuto Eguchi | Arihiro Kanazawa | Sadahito Aoshima
Source: Macromolecules (article, 2024-03-22)
Field: Chemistry — Organic Chemistry

Metal-Free, Photoinitiated Cationic Terpolymerization of Vinyl Ethers, Oxiranes, and Ketones: Simultaneous Control of Monomer Sequence and Molecular Weight by the Formation of Long-Lived Propagating Species Simultaneous control of multiple factors, such as the molecular weight, sequence, initiation reactions, chain ends, and topology, related to polymers and polymerization reactions, is highly desirable to achieve the sophisticated and precise design of polymers. In this study, we aimed to develop a novel polymerization system by combining sequence-controlled, living, and photoinitiated polymerization reactions. As a result of fine-tuning the reaction conditions, including the monomer combinations and additives, the photoinitiated, sequence-controlled cationic terpolymerization of vinyl ether (VE), oxirane, and ketone proceeded in a living manner to yield polymers with predetermined molecular weights and ABC pseudo-periodic sequences. By using a diaryliodonium salt as a photoinitiator, terpolymerization was initiated via UV irradiation without any metal-based catalysts or corrosive protonic acids. During terpolymerization, the following highly selective crossover reactions occurred: VE → oxirane, oxirane → ketone, and ketone → VE. Moreover, dormant species were generated from the oxirane-derived propagating end and a suitable cyclic ether, resulting in propagation reactions that proceeded in a living manner. The generation of these dormant species was confirmed by oxirane homopolymerization in the presence of cyclic ethers and terpolymerization quenching using sodium phenoxide as a quencher. Cationic polymerization ; Monomer ; Chemistry ; Polymer chemistry ; Living cationic polymerization ; Sequence (biology) ; Metal ; Organic chemistry ; Vinyl ether ; Polymer Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Oxidative Organic Chemistry Reactions
Authors: Abdul Rahman | Shuhui Bo | Amjad Ali | Lian Zhang | Suliman Yousef Alomer | Fenggang Liu
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-tuning of organic optical double-donor NLO chromophores with DA-supported functional groups New strategic chromophores with updated fine-tuning of previously reported BLD1 and BLD3 chromophores were designed. BLD1 and BLD3 have silicon functional groups on the donor unit, and the bridge has a good chance of self-assembling, so in the present study we fine-tuned the isolating groups to the bulky cyclic alkene to improve their dipole moment and organic electro-optic (OEO) properties as well. To demonstrate the impact of cyclic alkenes on the electron-donating groups in sensible NLO chromophore designs, a thorough analysis and comparison of the chromophore synthesis, UV-Vis calculations, solvatochromic behavior of the chromophore, DFT quantum mechanical calculations, thermal stabilities, and much lower dipole moments was conducted. Chromophore ; Solvatochromism ; Dipole ; Alkene ; Photochemistry ; Density functional theory ; Materials science ; Chemistry ; Computational chemistry ; Organic chemistry ; Catalysis ; Molecule Nonlinear Optical Materials Research ; Luminescence and Fluorescent Materials ; Organic and Molecular Conductors Research
Authors: Catarina S. M. Martins | Ana L. Daniel‐da‐Silva | Luís F. Gouveia | İhsan Çaha | Олександр Бондарчук | Alec P. LaGrow | Francis Leonard Deepak | João A.V. Prior
Source: Chemosensors (article, 2024-04-21)
Field: Materials Science — Materials Chemistry

Controlling Fluorescence Wavelength in the Synthesis of TGA-Capped CdTe Quantum Dots Quantum dots (QDs) are semiconductor materials, with a size range between 1–10 nm, showcasing unique size-dependent physical and chemical properties. Such properties have potentiated their use in areas like medical imaging and biosensing. Herein, we present an open-air approach for synthesis of QDs, reducing the need for controllable atmospheric conditions. Furthermore, we present a predictive mathematical model for maximum emission wavelength (λmax) control. Through a straightforward microwave-based aqueous synthesis of TGA-CdTe QDs, we investigated the influence of time, temperature, and Te:Cd and TGA:Cd molar ratios on λmax, using a chemometric experimental design approach. CdTe-QDs were characterized by UV-Vis and fluorescence spectroscopies. Additionally, Fourier-Transform Infrared spectroscopy, X-ray photoelectron spectroscopy, Transmission Electron Microscopy, and Energy Dispersive X-ray were conducted. Stable QDs with fluorescence ranging from green to red (527.6 nm to 629.2 nm) were obtained. A statistical analysis of the results revealed that time and temperature were the most significant factors influencing λmax. After fine-tuning the variables, a mathematical model with 97.7% of prediction accurately forecasted experimental conditions for synthesizing TGA-CdTe QDs at predefined λmax. Stability tests demonstrated that the QDs retained their optical characteristics for over a month at 4 °C, facilitating diverse applications. Quantum dot ; Cadmium telluride photovoltaics ; Fluorescence ; X-ray photoelectron spectroscopy ; Materials science ; Fourier transform infrared spectroscopy ; Transmission electron microscopy ; Spectroscopy ; Aqueous solution ; Analytical Chemistry (journal) ; Wavelength ; Optoelectronics ; Nanotechnology ; Chemistry ; Chemical engineering ; Optics ; Physical chemistry ; Physics ; Organic chemistry Quantum Dots Synthesis And Properties ; Advanced biosensing and bioanalysis techniques ; Carbon and Quantum Dots Applications
Authors: Rui Wang | Bo Qian | Yuchuan Xu | Di Zhao | Qiqi Chen | Yifei Wei | Cankun Zhang | WanZhen Liang | Yun‐Bao Jiang | Hui‐Jun Zhang | Jianbin Lin
Source: Angewandte Chemie International Edition (article, 2024-11-23)
Field: Materials Science — Materials Chemistry

Self‐Assembled Bent Perylenediimides The properties of π-functional materials are predominantly influenced by both their molecular structures and interactions between π-systems. Recent advancements have focused on modifying the geometry or topology of π-molecules from planar to nonplanar conformations to tailor molecular properties. However, the interactions among nonplanar π-molecules remain largely unexplored, likely due to the significant reduction in contact surfaces arising from their curved structures. Herein, we investigated the electro-optical properties and π-stacking behaviors of a series of bent perylenediimides (B-PDIs) with gradual changes in bending angles, achieved by altering the lengths of linear alkyl chains connecting the two nitrogen positions of each PDI. Curvature-dependent self-assembly of these bent PDIs is observed, which is primarily driven by dipole-dipole interactions rather than dispersion forces. More importantly, fine-tuning intermolecular coupling through bending enables excited-state symmetry-breaking charge separation in [n]B-PDIs (n = 16, 12) in the crystalline solid state. Bent molecular geometry ; Stacking ; Intermolecular force ; Chemical physics ; Molecule ; Dipole ; Bending ; Curvature ; Crystallography ; Materials science ; Molecular physics ; Excited state ; Planar ; Molecular geometry ; Chemistry ; Atomic physics ; Physics ; Geometry Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Zheng‐Qing Huang | Xue Su | Xi‐Yang Yu | Tao Ban | Xin Gao | Chun‐Ran Chang
Source: The Journal of Physical Chemistry Letters (article, 2024-05-14)
Field: Chemistry — Organic Chemistry

Theoretical Perspective on the Design of Surface Frustrated Lewis Pairs for Small-Molecule Activation The excellent reactivity of frustrated Lewis pairs (FLP) to activate small molecules has gained increasing attention in recent decades. Though the development of surface FLP (SFLP) is prompting the application of FLP in the chemical industry, the design of SFLP with superior activity, high density, and excellent stability for small-molecule activation is still challenging. Herein, we review the progress of designing SFLP by surface engineering, screening natural SFLP, and the dynamic formation of SFLP from theoretical perspectives. We highlight the breakthrough in fine-tuning the activity, density, and stability of the designed SFLP studied by using computational methods. We also discuss future challenges and directions in designing SFLP with outstanding capabilities for small-molecule activation. Frustrated Lewis pair ; Perspective (graphical) ; Small molecule ; Molecule ; Nanotechnology ; Reactivity (psychology) ; Materials science ; Computer science ; Chemistry ; Lewis acids and bases ; Catalysis ; Organic chemistry ; Artificial intelligence Organoboron and organosilicon chemistry ; Boron Compounds in Chemistry ; Catalytic Cross-Coupling Reactions
Authors: Carolin Richter | Stefan Cord‐Landwehr | Ratna Singh | Judith Ryll | Bruno M. Moerschbacher
Source: Carbohydrate Polymers (article, 2024-11-09)
Field: Materials Science — Biomaterials

Dissecting and optimizing bioactivities of chitosans by enzymatic modification Chitosans are versatile biopolymers with antimicrobial and plant-strengthening properties relevant to agriculture. However, a limited understanding of molecular structure-function relationships and cellular modes of action of chitosans hampers the development of effective chitosan-based agro-biologics. We partially hydrolyzed a chitosan polymer (degree of polymerization DP 800, fraction of acetylation F<sub>A</sub> 0.2) using acetic acid, a GH18 chitinase, or a GH8 chitosanase. All hydrolysates contained mixtures of chitosan oligomers and small polymers, but their composition in terms of DP, F<sub>A</sub>, and pattern of acetylation (PA) differed greatly. Importantly, chitinase products had mostly deacetylated residues at their ends, flanking mostly deacetylated residues, and vice versa for chitosanase products, while the products of acid hydrolysis had random PA. Acid hydrolysis did not significantly change antifungal and antibacterial activities. In contrast, chitinase hydrolysis slightly increased antibacterial, and chitosanase almost abolished antifungal activity. Elicitor and priming activities in the plant Arabidopsis were unchanged by acid, destroyed by chitinase, and increased by chitosanase hydrolysis. Transcriptomic analysis revealed that the chitosan polymer strongly induced genes involved in photosynthesis, while the chitosanase hydrolysate strongly induced genes involved in disease resistance. Clearly, different bioactivities require different chitosans, and enzymatic modification can fine-tune these activities as required for different agricultural products. Chemical modification ; Chemistry ; Enzyme ; Surface modification ; Biochemical engineering ; Biochemistry ; Engineering Nanocomposite Films for Food Packaging ; Studies on Chitinases and Chitosanases ; Protein Hydrolysis and Bioactive Peptides
Authors: D. Talukdar | Dambarudhar Mohanta | Gazi A. Ahmed
Source: Surfaces and Interfaces (article, 2024-06-29)
Field: Materials Science — Materials Chemistry

Nitrogen doped compound defect in black phosphorene for enhanced gas sensing Phosphorene ; Materials science ; Doping ; Black phosphorus ; Nitrogen ; Nitrogen gas ; Optoelectronics ; Chemical engineering ; Chemical physics ; Nanotechnology ; Organic chemistry ; Band gap 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Akhila Raman | Jitha S. Jayan | B.D.S. Deeraj | Manju Srivastava | Kuruvilla Joseph | Appukuttan Saritha
Source: Polymer Composites (article, 2024-10-17)
Field: Materials Science — Materials Chemistry

Delamination of <scp>MXene</scp> using biomolecule: An effective strategy toward the utilization of delaminated <scp>MXene</scp> as fillers in polymer composites Abstract With the emergence of two‐dimensional (2D) materials analogous to graphene, transition metal carbides and carbonitrides with unique desirable characteristics known as MXenes have turned out to be a hot research topic. Recent studies increasingly focus on the structure–property relationships of MXenes and their hybrid formations with other materials. The exfoliation and delamination of MXenes using various agents is gaining attention, while their application in functional composites presents another exciting research direction. However, the exfoliation of multi‐layered MXene into few‐layered nanosheets using bio‐based agents remains underexplored. In this study, tannic acid (TA) is employed as a bio‐exfoliating agent to delaminate Ti 3 C 2 T x MXene, while optimizing the ratio of TA to achieve efficient exfoliation and dye adsorption. The MXene/TA composites demonstrated a maximum adsorption capacity of 187.264 mg/g and a removal efficiency of 93.69% for methylene blue (MB) in water, in accordance with the Langmuir isotherm model. Furthermore, MB adsorption caused MXene to coagulate into floccules, enabling easy removal via filtration. The study highlights the trifold role of tannic acid in MXene as a delaminating, antimicrobial, and adsorption‐enhancing agent, creating a multifunctional MXene‐tannic acid system. It introduces a new class of hybrid materials with effective applications in water purification. Additionally, incorporating this hybrid material into polymers can fine‐tune their properties, leveraging the synergistic effects of the trio to develop high‐performance smart polymer composites for diverse applications. Highlights Synthesis of MXene from Ti 3 C 2 T x Optimization of the delamination efficiency of the biomolecule tannic acid Characterization of tannic acid‐MXene delaminated composites Analysis of the antibacterial efficiency of tannic acid delaminated MXene Investigation of water purification efficiency of delaminated MXene Delamination (geology) ; Materials science ; Composite material ; Polymer MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications
Authors: Ritika Maurya | S.P. Leo Kumar | Suman Pal | Gopal Ji | Chandresh Kumar Rastogi
Source: The Journal of Solid Waste Technology and Management (article, 2024-10-19)
Field: Materials Science — Materials Chemistry

Influence of Watermelon Seed Extract on the Electrochemical Corrosion Protection of Copper in the Saline Environment Corrosion is a major issue affecting the durability and performance of copper in industrial applications, particularly in high-salinity environments. Traditional methods for corrosion inhibition often involve toxic chemicals, posing significant health and environmental risks. In response to these challenges, this study explores an innovative, eco-friendly alternative by using watermelon seed extract as a natural corrosion inhibitor for copper in brine. This research is among the first to investigate watermelon seed extract in this context, offering a sustainable substitute for synthetic inhibitors. Scanning electron microscopy (SEM) paired with EDAX analysis reveals the extract' s uniform coverage on the copper surface, with elemental analysis showing notable amounts of carbon (76.4%) and oxygen (17.2%), providing valuable insights into the extract' s interaction at the microstructural level. Additionally, FTIR analysis confirms the presence of carbon-carbon (C-C) and carbon-hydrogen (C-H) bonds, which impart hydrophobic properties crucial for corrosion resistance. The corrosion inhibition performance is evaluated using multiple electrochemical techniques such as electrochemical impedance spectroscopy (EIS), open circuit potential (OCP), and Tafel polarization curves (TC), demonstrating how inhibition efficiency is influenced by the concentration of the extract. The study identifies an optimal concentration of 200μ L for maximum protection, highlighting the potential for fine-tuning natural extracts for industrial corrosion prevention. By demonstrating the efficacy of watermelon seed extract, this research promotes green chemistry principles, providing a safer, more environmentally friendly solution to corrosion inhibition while advancing sustainability in industrial applications. Corrosion ; Copper ; Saline ; Electrochemistry ; Metallurgy ; Corrosion prevention ; Materials science ; Chemistry ; Medicine ; Electrode ; Internal medicine Corrosion Behavior and Inhibition ; Material Properties and Processing ; Smart Materials for Construction
Authors: Marco Reale | Emanuele Marino | Ermelinda Maçôas | Francesco Ciccarello | M. Cannas | Carlos M. Cruz | Araceli G. Campaña | Alice Sciortino | Fabrizio Messina
Source: Advanced Functional Materials (article, 2024-05-28)
Field: Materials Science — Materials Chemistry

Carbon‐Based Photonic Microlabels Based on Fluorescent Nanographene‐Polystyrene Composites Abstract Nanographenes (NGs) are attracting significant interest as atomically‐thin carbon‐based optical nanomaterials exhibiting a wide range of optical properties that are fine‐tuned with ultimate atomic precision though chemical design. However, the use of NGs in photonic applications remains poorly explored. Here a straightforward procedure is demonstrated to load NGs onto the surface of polystyrene microbeads in order to synthesize a functional light emitting microcomposite. The resulting all‐carbon‐based microbeads behave as optical microresonators displaying narrowband emission lines spread across the whole visible spectrum. The unique fluorescent pattern of individual microbeads enables applications in metrology and information encoding. This is shown, as a proof‐of‐concept, by absolute diameter and refractive index estimates of individual polystyrene microbeads with nanometric precision, and the design of an unclonable photonic microtag for anti‐counterfeiting applications. These results pave the way to a new family of carbon‐based microdevices with a wide range of applications in photonics. Materials science ; Polystyrene ; Composite material ; Fluorescence ; Carbon fibers ; Polymer ; Composite number ; Optics Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Photonic Crystals and Applications
Authors: Alberto Álvarez‐Fernández | Nisha Pawar | Pablo Sánchez-Puga | Nathan R. Zaccai | Armando Maestro
Source: Advanced Functional Materials (article, 2024-11-10)
Field: Materials Science — Biomaterials

Peptide‐Guided Self‐Assembly: Fabrication of Tailored Spiral‐Like Nanostructures for Precise Inorganic Templating Abstract Self‐assembling peptides (SAPs) are versatile building blocks in the creation of hierarchical nanostructures. Although SAPs promise precise control over assembled morphology and dimensions, experimental validation is still crucial. In this sense, recent efforts have focused on nanospiral structures, which mimic natural architectures and hold potential for biomedical and nanotechnological applications. Here, it is demonstrated that SARS‐CoV‐2 fusion peptides are able to form specific spiral‐like structures using interfacial assembly as a fabrication methodology, along with fine‐tuning of the spiral ensembles through an imposed interfacial flow due to the uniaxial compression in a Langmuir–Blodgett trough. Molecular characterization by atomic force microscopy, neutron reflectometry, interfacial shear rheology, and infrared spectroscopy, highlighted how variations in fusion peptide sequences influence assembly, highlighting the importance of molecular design. These spiral structures are subsequently modified to serve as templates for metallic replicas, expanding the potential of peptide‐guided self‐assembly in fabricating tailored nanostructured surfaces with sub‐10 nm dimensions over cm 2 areas. Materials science ; Fabrication ; Nanotechnology ; Nanostructure ; Self-assembly ; Spiral (railway) ; Mechanical engineering Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques