jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: So Yeong Yang | Byong Chol Bai | Yong Ryeol Kim
Source: Surfaces (article, 2023-12-22)
Field: Materials Science — Materials Chemistry

Effective Surface Structure Changes and Characteristics of Activated Carbon with the Simple Introduction of Oxygen Functional Groups by Using Radiation Energy In recent years, research has aimed to enhance the environmental friendliness of activated carbon by modifying its surface properties to effectively capture specific harmful gases. This study’s primary goal is to swiftly introduce oxygen functional groups to activated carbon surfaces using microwave and plasma techniques and evaluate their characteristics. In the microwave method, we varied nitric acid concentrations and treatment durations for surface modification. Additionally, plasma treatment was used to introduce oxygen functional groups for comparative purposes. Surface characteristics were assessed through SEM, BET, XPS, and FT-IR analyses. The results indicate that in the microwave method, the quantity of oxygen functional groups increased with longer reaction times. Specifically, the sample treated for 20 min with 8 moles of nitric acid displayed an oxygen content of 14.11 at%, and higher nitric acid concentrations led to a reduced specific surface area. In the case of plasma treatment, higher oxygen flow rates resulted in an O1s content of 17.1 at%, and an increase in oxygen flow rate introduced more oxygen functional groups but decreased the specific surface area. Oxygen ; Nitric acid ; X-ray photoelectron spectroscopy ; Surface modification ; Functional group ; Chemistry ; Carbon fibers ; Microwave ; Activated carbon ; Reactive oxygen species ; Inorganic chemistry ; Materials science ; Chemical engineering ; Biochemistry ; Organic chemistry ; Adsorption ; Composite material ; Physical chemistry ; Computer science Catalytic Processes in Materials Science ; Luminescence Properties of Advanced Materials ; Covalent Organic Framework Applications
Authors: Youxin Fu | Nadja A. Simeth | Ryojun Toyoda | Robert Brilmayer | Wiktor Szymański | Ben L. Feringa
Source: Angewandte Chemie International Edition (article, 2023-02-17)
Field: Chemistry — Organic Chemistry

Molecular Engineering To Enhance Reactivity and Selectivity in an Ultrafast Photoclick Reaction Light-induced 9,10-phenanthrenequinone-electron-rich alkene (PQ-ERA) photocycloadditions are an attractive new type of photoclick reaction, featuring fast conversions and high biocompatibility. However, the tunability of the reaction was hardly investigated up to now. To this end, we explored the influence of substituents on both reaction partners and the reaction rate between the PQs and ERAs. We identified new handles for functionalization and discovered that using enamines as ERAs leads to drastically enhanced rates (>5400 times faster), high photoreaction quantum yields (Φ<sub>P</sub> , up to 65 %), and multicolor emission output as well as a high fluorescence quantum yield of the adducts (Φ<sub>F</sub> , up to 97 %). Further investigation of the photophysical and photochemical properties provided insights to design orthogonal reaction systems both in solution and on nanoparticle surfaces for ultrafast chemoselective functionalization by photoclick reactions. Selectivity ; Reactivity (psychology) ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Computer science ; Materials science ; Organic chemistry ; Medicine ; Catalysis Click Chemistry and Applications ; Photochromic and Fluorescence Chemistry ; Chemical Synthesis and Analysis
Authors: Silvia Vera | Aitor Landa | Antonia Mielgo | Iñaki Ganboa | Mikel Oiarbide | Vadim A. Soloshonok
Source: Molecules (review, 2023-03-16)
Field: Chemistry — Organic Chemistry

Catalytic Asymmetric α-Functionalization of α-Branched Aldehydes Aldehydes constitute a main class of organic compounds widely applied in synthesis. As such, catalyst-controlled enantioselective α-functionalization of aldehydes has attracted great interest over the years. In this context, α-branched aldehydes are especially challenging substrates because of reactivity and selectivity issues. Firstly, the transient trisubstituted enamines and enolates resulting upon treatment with an aminocatalyst or a base, respectively, would exhibit attenuated reactivity; secondly, mixtures of <i>E</i>- and <i>Z</i>-configured enamines/enolates may be formed; and third, effective face-discrimination on such trisubstituted sp<sup>2</sup> carbon intermediates by the incoming electrophilic reagent is not trivial. Despite these issues, in the last 15 years, several catalytic approaches for the α-functionalization of prostereogenic α-branched aldehydes that proceed in useful yields and diastereo- and enantioselectivity have been uncovered. Developments include both organocatalytic and metal-catalyzed approaches as well as dual catalysis strategies for forging new carbon-carbon and carbon-heteroatom (C-O, N, S, F, Cl, Br, …) bond formation at Cα of the starting aldehyde. In this review, some key early contributions to the field are presented, but focus is on the most recent methods, mainly covering the literature from year 2014 onward. Electrophile ; Enantioselective synthesis ; Chemistry ; Aldehyde ; Reactivity (psychology) ; Surface modification ; Catalysis ; Heteroatom ; Organocatalysis ; Context (archaeology) ; Organic chemistry ; Combinatorial chemistry ; Reagent ; Organic synthesis ; Ring (chemistry) Asymmetric Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Catalytic C–H Functionalization Methods
Authors: Weidong Zhao | Haochen Ye | Xiao Li | Jiaxing Liu | Xinyuan Zhou | Xiangyu Chen | Zhenjie Xue | Zhou Yang | Tie Wang
Source: Chem (article, 2023-04-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Printing large-scale nanoparticle superlattices for multichannel detection Superlattice ; Materials science ; Nanotechnology ; Raman scattering ; Evaporation ; Scalability ; Raman spectroscopy ; Chip ; Optoelectronics ; Computer science ; Optics ; Telecommunications ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Nanomaterials and Printing Technologies
Authors: Alaa M. Abd‐Elnaiem | Zain Elabdeen A. Mohamed | Sayed Elshahat | Mohamed Almokhtar | Małgorzata Norek
Source: Energies (article, 2023-05-11)
Field: Materials Science — Materials Chemistry

Recent Progress in the Fabrication of Photonic Crystals Based on Porous Anodic Materials Photonic crystals (PCs) based on porous anodic materials have been proven to be a potent and versatile instrument for the emergence of new technologies with a wide range of applications. Their lower production costs are one of the key advantages, making PC-based systems more widely available and appropriate for industrial manufacturing. The ability to produce well-defined pores on metal oxide and semiconductor surfaces has experienced a major renaissance due to the striking differences in characteristics between porous surfaces and dense oxide layers. In this review, we give a general overview of the progress of PC fabrication based on porous surfaces of anodized aluminum (Al), silicon (Si), and titanium (Ti) using various anodization techniques, and their optical characteristics and applications are discussed. The anodizing conditions have a large influence on the pore geometry of the produced porous surfaces. The review fully focuses on the advancements made in manufacturing anodic aluminum oxide (AAO), porous silicon (pSi), and titanium-dioxide nanotube (TNT) PCs manufactured using self-ordered anodization under varied conditions. Additionally, a critical assessment of the upcoming developments in PC manufacturing and their optical characteristics suitable for various photonic devices is provided. Anodizing ; Materials science ; Fabrication ; Nanotechnology ; Porosity ; Titanium ; Photonics ; Silicon ; Porous silicon ; Oxide ; Aluminium ; Optoelectronics ; Metallurgy ; Composite material Anodic Oxide Films and Nanostructures ; Photonic Crystals and Applications ; Silicon Nanostructures and Photoluminescence
Authors: Eirini Kanakari | C. Dendrinou-Samara
Source: Materials (review, 2023-03-16)
Field: Materials Science — Materials Chemistry

Fighting Phytopathogens with Engineered Inorganic-Based Nanoparticles The development of effective and ecofriendly agrochemicals, including bactericides, fungicides, insecticides, and nematicides, to control pests and prevent plant diseases remains a key challenge. Nanotechnology has provided opportunities for the use of nanomaterials as components in the development of anti-phytopathogenic agents. Indeed, inorganic-based nanoparticles (INPs) are among the promising ones. They may play an effective role in targeting and killing microbes via diverse mechanisms, such as deposition on the microbe surface, destabilization of cell walls and membranes by released metal ions, and the induction of a toxic mechanism mediated by the production of reactive oxygen species. Considering the lack of new agrochemicals with novel mechanisms of action, it is of particular interest to determine and precisely depict which types of INPs are able to induce antimicrobial activity with no phytotoxicity effects, and which microbe species are affected. Therefore, this review aims to provide an update on the latest advances in research focusing on the study of several types of engineered INPs, that are well characterized (size, shape, composition, and surface features) and show promising reactivity against assorted species (bacteria, fungus, virus). Since effective strategies for plant protection and plant disease management are urgently needed, INPs can be an excellent alternative to chemical agrochemical agents as indicated by the present studies. Agrochemical ; Nanotechnology ; Phytotoxicity ; Fungicide ; Biochemical engineering ; Chemistry ; Materials science ; Biology ; Ecology ; Engineering ; Botany Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements
Authors: Anandhu Thejas Prasannakumar | Ranjini R. Mohan | R. Rohith | V Manju | Sreekanth J. Varma
Source: ChemistrySelect (review, 2023-05-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Progress in Conducting Polymer‐Based Electrospun fibers for Supercapacitor Applications: A Review Abstract The ever‐growing need for energy storage has been at the forefront of research for the past few decades. A supercapacitor is an attractive candidate for storage needs with widespread applications in electronic gadgets, electric vehicles and hybrid vehicles, especially in space and the military. The significant role of electrodes in the performance of supercapacitors has led to the development of materials endowed with exceptional electrochemical performance and mechanical stability. Conducting polymers with intriguing properties like tuneable electronic conductivity, broad voltage window, tuneable redox activity etc., are excellent candidates as electrode materials for electrochemical capacitors with superior performance parameters. Electrospun conducting polymer nanofibers exhibit unique characteristics and favourable morphologies that have the potential to enhance the performance of supercapacitors. The review covers the fundamentals of electrochemical capacitors and introduces electrospinning as a versatile method to fabricate nanofibers using conducting polymers and their composites. The application of these nanofibers as electrodes in supercapacitors is discussed in detail and the performance parameters are compared. The article also discusses the challenges and prospects in using these electrospun nanofibers as effective supercapacitor electrodes. Supercapacitor ; Materials science ; Electrospinning ; Nanofiber ; Nanotechnology ; Capacitor ; Conductive polymer ; Energy storage ; Electrode ; Electrochemistry ; Polymer ; Voltage ; Composite material ; Electrical engineering ; Engineering ; Chemistry Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications
Authors: Abhijit Chatterjee | Joy Chatterjee | Subrahmanyam Sappati | Riteeka Tanwar | Madan D. Ambhore | Habibul Arfin | Rintu M. Umesh | Mayurika Lahiri | Pankaj Mandal | Partha Hazra
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space This research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (<i>ortho</i>-isomer), DPAMCN (<i>meta</i>-isomer), and DPAPCN (<i>para</i>-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ∼10<sup>6</sup> s<sup>-1</sup>; the underlying cause being the minimum singlet-triplet splitting energy or Δ<i>E</i><sub>ST</sub> and maximum SOC (spin-orbit coupling) between the S<sub>1</sub> & T<sub>1</sub> states. Apart from TADF, differences in crystal packing of the regio-isomers result in intriguing bulk phase properties. DPAOCN, with its non-centrosymmetric <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> space group and substantial crystal void volume, exhibits reversible tri-color mechanochromic luminescence behavior, while the <i>meta</i> and <i>para</i> isomers, due to their centrosymmetric packing and diminished crystal void volume, remain inert to mechanical pressure. Expanding the horizon of possibilities, the non-centrosymmetric nature of <i>ortho</i>-isomer further renders it an excellent SHG material, with a <i>χ</i><sup>(2)</sup> value of 0.19 pm V<sup>-1</sup> at 1220 nm and a laser-induced damage threshold (LIDT) value of 13.27 GW cm<sup>-2</sup>. Overall, a comprehensive investigation into the regio-isomers has been carried out, encompassing their TADF, SHG, and mechanochromic luminescent properties. Substitution (logic) ; Space (punctuation) ; Harmonic ; Chemistry ; Physics ; Computer science ; Quantum mechanics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Radical Photochemical Reactions
Authors: Martin A. Hubbe
Source: Sustainability (review, 2023-07-16)
Field: Materials Science — Biomaterials

Sustainable Composites: A Review with Critical Questions to Guide Future Initiatives Composites, which have become very common in mass-produced items, have the potential to outperform similar materials made from any one of their individual components. This tutorial review article considers published studies that shine a light on what is required for such structures to earn the name “sustainable”. The focus is on a series of questions that deal with such issues as the carbon footprint, other life-cycle impacts, durability, recyclability without major loss of value, reusability of major parts, and the practical likelihood of various end-of-life options. To achieve the needed broader impacts of limited research dollars, it is important that researchers choose their research topics carefully. Among a great many possible options for preparing truly eco-friendly composite materials, it will be important to focus attention on the much smaller subset of technologies that have a high probability of commercial success and large-scale implementation. Carbon footprint ; Reusability ; Ecological footprint ; Focus (optics) ; Life-cycle assessment ; Risk analysis (engineering) ; Scale (ratio) ; Computer science ; Durability ; Footprint ; Sustainability ; Construction engineering ; Engineering ; Management science ; Architectural engineering ; Environmental economics ; Sustainable development ; Business ; Greenhouse gas ; Political science ; Economics ; Production (economics) biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Sustainable Design and Development
Authors: Jiajia Zhu | Xiao‐Wen Sun | Xintong Yang | Shu‐Na Yu | Lin Liang | Ya‐Zhi Chen | Xiaoyan Zheng | Meng Yu | Li Yan | Juan Tang | Wei Zhao | Xiao‐Juan Yang | Biao Wu
Source: Angewandte Chemie International Edition (article, 2023-11-06)
Field: Materials Science — Materials Chemistry

In Situ Photoisomerization of an Azobenzene‐Based Triple Helicate with a Prolonged Thermal Relaxation Time The phosphate-coordination triple helicates A<sub>2</sub> L<sub>3</sub> (A=anion) with azobenzene-spaced bis-bis(urea) ligands (L) have proven to undergo a rare in situ photoisomerization (without disassembly of the structure) rather than the typically known, stepwise "disassembly-isomerization-reassembly" process. This is enabled by the structural self-adaptability of the "aniono" assembly arising from multiple relatively weak and flexible hydrogen bonds between the phosphate anion and bis(urea) units. Notably, the Z→E thermal relaxation rate of the isomerized azobenzene unit is significantly decreased (up to 20-fold) for the triple helicates compared to the free ligands. Moreover, the binding of chiral guest cations inside the cavity of the Z-isomerized triple helicate can induce optically pure diastereomers, thus demonstrating a new strategy for making light-activated chiroptical materials. Photoisomerization ; Azobenzene ; Isomerization ; Chemistry ; Hydrogen bond ; Urea ; Stereochemistry ; Molecule ; Catalysis ; Organic chemistry Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials
Authors: Carlo Silvestri | Xiaoqiong Qi | Thomas Taimre | Aleksandar D. Rakić
Source: APL Photonics (article, 2023-11-01)
Field: Chemistry — Spectroscopy

Frequency combs induced by optical feedback and harmonic order tunability in quantum cascade lasers This study investigates the interaction between frequency combs and optical feedback effects in Quantum Cascade Lasers (QCLs). The theoretical analysis reveals new phenomena arising from the interplay between comb generation and feedback. By considering the bias current corresponding to free-running single mode emission, the introduction of optical feedback can trigger the generation of frequency combs, including both fundamental and harmonic combs. This presents opportunities to extend the comb region and generate harmonic frequency combs with different orders through optimization of external cavity parameters, such as losses and length. Furthermore, this study demonstrates that optical feedback can selectively tune the harmonic order of a pre-existing free-running comb by adjusting the external cavity length, particularly for feedback ratios around 1%, which are readily achievable in experimental setups. Under strong feedback conditions (Acket parameter C &amp;gt; 4.6), mixed states emerge, displaying the features of both laser and external cavity dynamics. While this study is predominantly centered on terahertz QCLs, we have also confirmed that the described phenomena occur when utilizing mid-infrared QCL parameters. This work establishes a connection between comb technology and the utilization of optical feedback, providing new avenues for exploration and advancement in the field. In fact, the novel reported phenomena open a pathway toward new methodologies across various domains, such as the design of tunable comb sources, hyperspectral imaging, multi-mode coherent sensing, and multi-channel communication. Cascade ; Frequency comb ; Laser ; Physics ; Terahertz radiation ; Harmonic ; Quantum cascade laser ; Quantum ; Optics ; Optoelectronics ; Computer science ; Quantum mechanics ; Engineering Spectroscopy and Laser Applications ; Advanced Fiber Laser Technologies ; Semiconductor Lasers and Optical Devices
Authors: Weiren Wang | Xue Jiang | Shaohan Tian | Pei Liu | Turab Lookman | Yanjing Su | Jianxin Xie
Source: npj Computational Materials (article, 2023-10-06)
Field: Materials Science — Materials Chemistry

Alloy synthesis and processing by semi-supervised text mining Abstract Alloy synthesis and processing determine the design of alloys with desired microstructure and properties. However, using data science to identify optimal synthesis-design routes from a specified set of starting materials has been limited by large-scale data acquisition. Text mining has made it possible to convert scientific text into structured data collections. Still, the complexity, diversity, and flexibility of synthesis and processing expressions, and the lack of annotated corpora with a gold standard severely hinder accurate and efficient extraction. Here we introduce a semi-supervised text mining method to extract the parameters corresponding to the sequence of actions of synthesis and processing. We automatically extract a total of 9853 superalloy synthesis and processing actions with chemical compositions from a corpus of 16,604 superalloy articles published up to 2022. These have then been used to capture an explicitly expressed synthesis factor for predicting γ′ phase coarsening. The synthesis factor derived from text mining significantly improves the performance of the data-driven γ′ size prediction model. The method thus complements the use of data-driven approaches in the search for relationships between synthesis and structures. Computer science ; Flexibility (engineering) ; Set (abstract data type) ; Factor (programming language) ; Data mining ; Artificial intelligence ; Programming language ; Mathematics Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Crystallization and Solubility Studies
Authors: Ryo Tamura | Koji Tsuda | Shôichi Matsuda
Source: Science and Technology of Advanced Materials Methods (article, 2023-07-03)
Field: Materials Science — Materials Chemistry

NIMS-OS: an automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of modules to operate autonomously. Each module acts as an AI for materials exploration or a controller for a robotic experiments. As AI techniques, optimization tools for PHYSics based on Bayesian Optimization (PHYSBO), BoundLess Objective-free eXploration (BLOX), Phase Diagram Construction (PDC), and Random Exploration (RE) methods can be used. Moreover, a system called NIMS automated robotic electrochemical experiments (NAREE) is available as a set of robotic experimental equipment. Visualization tools for the results are also included, which allows users to check the optimization results in real time. Newly created modules for AI and robotic experiments can be added easily to extend the functionality of the system. In addition, we developed a GUI application to control NIMS-OS. To demonstrate the operation of NIMS-OS, we consider an automated exploration for new electrolytes. NIMS-OS is available at https://github.com/nimsos-dev/nimsos. Python (programming language) ; Computer science ; Automation ; Software ; Artificial intelligence ; Visualization ; Orchestration ; Bayesian optimization ; Robotics ; Human-in-the-loop ; Controller (irrigation) ; Control engineering ; Embedded system ; Robot ; Programming language ; Engineering Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Electron and X-Ray Spectroscopy Techniques