jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tohid Shahsavarian | Yue Pan | Zhousheng Zhang | Cheng Pan | Hadi Naderiallaf | Jim Guo | Chuanyang Li | Yang Cao
Source: IEEE Access (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

A Review of Knowledge-Based Defect Identification via PRPD Patterns in High Voltage Apparatus Partial discharge (PD) as one of well-known signatures of defects in the insulation system of high voltage equipment has been studied over eight decades. It is of a great interest to power grid operators and owners to identify and distinguish local weak spots in insulation system of the key components of power system by using the obtained PD information to make timely decision thus to avoid any unexpected failures in the system. This article reviews the research progress of PD in high voltage apparatus, including motors and generators, cables, transformers and gas insulated equipment, with attempts to assess the severity of different types of PD initiating defects as well as key PD features that can be selected for classifying defects. Experimental and on-site test results for each type of discharge and defect associated are summarized and discussed. Also, development of these defects during operation of equipment caused by changes in physical and chemical parameters of defect and/or insulation, and its impact on phase-resolved PD pattern variation are thoroughly explained. It is expected that this paper can provide a comprehensive guideline for PD data analysis of available PD information extracted by conventional PD acquisition instruments for both engineers and asset managers of high voltage apparatus. Partial discharge ; Transformer ; High voltage ; Voltage ; Electrical equipment ; Identification (biology) ; Computer science ; Reliability engineering ; Switchgear ; Insulation system ; Key (lock) ; Electric power system ; Power grid ; Electrical engineering ; Materials science ; Power (physics) ; Engineering ; Computer security High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Geophysical Methods and Applications
Authors: Christina Kyriakou Tziamtzi | K. Chrissafis
Source: Polymer (article, 2021-08-09)
Field: Materials Science — Materials Chemistry

Optimization of a commercial epoxy curing cycle via DSC data kinetics modelling and TTT plot construction Curing (chemistry) ; Activation energy ; Isothermal process ; Autocatalysis ; Epoxy ; Materials science ; Differential scanning calorimetry ; Glass transition ; Kinetics ; Thermodynamics ; Polymer chemistry ; Composite material ; Chemistry ; Catalysis ; Polymer ; Physical chemistry ; Organic chemistry Thermal and Kinetic Analysis ; Epoxy Resin Curing Processes ; Phosphorus compounds and reactions
Authors: Fateh Ullah | Niping Deng | Feng Qiu
Source: PhotoniX (article, 2021-07-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent progress in electro-optic polymer for ultra-fast communication Abstract The rocketed development concerning electro-optic polymers fundamentally motivated by its pragmatic application in envisioning second-order nonlinear optics and waveguiding are cardinal. Modern synthetic strategies consigned an outstanding optical quality amorphous polymers with enhanced properties. Documented data revealed a huge progress in understanding their implementation, however challenges still exist regarding their temporal stabilities etc. This review delivers a brief investigation of nonlinear optical (NLO) polymer materials demonstrated over previous decades. Besides, their categorical explanation along with their structural architecting via engineering polymeric backbone or functionalization of the molecular entities have been reviewed. Correspondingly, their temporal and thermal stabilities accompanied by NLO characteristics features are also discussed. Polymer ; Amorphous solid ; Nonlinear optical ; Nanotechnology ; Nonlinear optics ; Materials science ; Computer science ; Nonlinear system ; Chemistry ; Physics ; Composite material Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Photorefractive and Nonlinear Optics
Authors: Lincan Fang | Esko Makkonen | Milica Todorović | Patrick Rinke | Xi Chen
Source: Journal of Chemical Theory and Computation (article, 2021-02-12)
Field: Materials Science — Materials Chemistry

Efficient Amino Acid Conformer Search with Bayesian Optimization Finding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determining conformer structures and energies. Here, we combine active-learning Bayesian optimization (BO) algorithms with quantum chemistry methods to address this challenge. Using cysteine as an example, we show that our procedure is both efficient and accurate. After only 1000 single-point calculations and approximately 80 structure relaxations, which is less than 10% computational cost of the current fastest method, we have found the low-energy conformers in good agreement with experimental measurements and reference calculations. To test the transferability of our method, we also repeated the conformer search of serine, tryptophan, and aspartic acid. The results agree well with previous conformer search studies. Conformational isomerism ; Curse of dimensionality ; Computer science ; Bayesian optimization ; Energy minimization ; Bayesian probability ; Quantum chemistry ; Statistical physics ; Computational chemistry ; Chemistry ; Physics ; Artificial intelligence ; Molecule ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Lizbeth A. Rodríguez-Cortés | Armando Navarro‐Huerta | Braulio Rodríguez‐Molina
Source: Matter (article, 2021-08-01)
Field: Materials Science — Materials Chemistry

One molecule to light it all: The era of dual-state emission Dual (grammatical number) ; Molecule ; State (computer science) ; Physics ; Computer science ; Art ; Quantum mechanics ; Literature ; Algorithm Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research ; Photochemistry and Electron Transfer Studies
Authors: Svetlana Ivanova | Eva Köster | Julian J. Holstein | Niklas Keller | Guido H. Clever | Thomas Bein | Florian Beuerle
Source: Angewandte Chemie International Edition (article, 2021-04-27)
Field: Materials Science — Materials Chemistry

Isoreticular Crystallization of Highly Porous Cubic Covalent Organic Cage Compounds** Modular frameworks featuring well-defined pore structures in microscale domains establish tailor-made porous materials. For open molecular solids however, maintaining long-range order after desolvation is inherently challenging, since packing is usually governed by only a few supramolecular interactions. Here we report on two series of nanocubes obtained by co-condensation of two different hexahydroxy tribenzotriquinacenes (TBTQs) and benzene-1,4-diboronic acids (BDBAs) with varying linear alkyl chains in 2,5-position. n-Butyl groups at the apical position of the TBTQ vertices yielded soluble model compounds, which were analyzed by mass spectrometry and NMR spectroscopy. In contrast, methyl-substituted cages spontaneously crystallized as isostructural and highly porous solids with BET surface areas and pore volumes of up to 3426 m<sup>2</sup> g<sup>-1</sup> and 1.84 cm<sup>3</sup> g<sup>-1</sup> . Single crystal X-ray diffraction and sorption measurements revealed an intricate cubic arrangement of alternating micro- and mesopores in the range of 0.97-2.2 nm that are fine-tuned by the alkyl substituents at the BDBA linker. Isostructural ; Mesoporous material ; Alkyl ; Crystallography ; Crystallization ; Supramolecular chemistry ; Chemical engineering ; Sorption ; Chemistry ; Porosity ; Materials science ; Crystal structure ; Physical chemistry ; Organic chemistry ; Adsorption Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Luke R. Johnson | Dominic M. Gray | Edyta Niezabitowska | Tom O. McDonald
Source: Nanoscale (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Multi-stimuli-responsive aggregation of nanoparticles driven by the manipulation of colloidal stability The capacity to control the dispersed or aggregated state of colloidal particles is particularly attractive for facilitating a diverse range of smart applications. For this reason, stimuli-responsive nanoparticles have garnered much attention in recent years. Colloidal systems that exhibit multi-stimuli-responsive behaviour are particularly interesting materials due to the greater spatial and temporal control they display in terms of dispersion/aggregation status; such behaviour can be exploited for implant formation, easy separation of a previously dispersed material or for the blocking of unwanted pores. This review will provide an overview of the recent publications regarding multi-stimuli-responsive microgels and hybrid core-shell nanoparticles. These polymer-based nanoparticles are highly sensitive to environmental conditions and can form aggregated clusters due to a loss of colloidal stability, triggered by temperature, pH and ionic strength stimuli. We aim to provide the reader with a discussion of the recent developments in this area, as well as an understanding of the fundamental concepts which underpin the responsive behaviour, and an exploration of their applications. Nanotechnology ; Nanoparticle ; Stability (learning theory) ; Colloid ; Materials science ; Computer science ; Chemical engineering ; Engineering ; Machine learning Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Polymer Surface Interaction Studies
Authors: Sandeep Kaushal | Gurmeet Kaur | Jasmeen Kaur | Prit Pal Singh
Source: Materials Advances (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

First transition series metal–organic frameworks: synthesis, properties and applications Metal organic frameworks (MOFs) have captured immense attention in the last decade, owing to their better adsorption properties as compared to those of organic as well as inorganic materials, like enormous surface area, highly porous nature, tunable pore size, and high stability. Metal-organic framework ; Adsorption ; Materials science ; Transition metal ; Porosity ; Nanotechnology ; Porous medium ; Series (stratigraphy) ; Chemical engineering ; Chemistry ; Organic chemistry ; Geology ; Composite material ; Catalysis ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Dendrimers and Hyperbranched Polymers
Authors: Suresh Sagadevan | Muhammad Shahid | Yiqiang Zhan | Won‐Chun Oh | Tetsuo Soga | Jayasingh Anita Lett | Solhe F. Alshahateet | Is Fatimah | Waqar Ahmed | Suriati Paiman | Mohd Rafie Johan
Source: Nanotechnology Reviews (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Functionalized graphene-based nanocomposites for smart optoelectronic applications Abstract The recent increase in the use of graphene and its derivatives is due to their exceptional physicochemical, electrical, mechanical, and thermal properties as the industrial materials developed by involving graphene structures can fulfill future needs. In that view, the potential use of these graphene-containing nanomaterials in electronics applications has encouraged in-depth exploration of the electronic, conducting, and other functional properties. The protecting undifferentiated form of graphene has similarly been proposed for various applications, for example, as supercapacitors, photovoltaic and transparent conductors, touch screen points, optical limiters, optical frequency converters, and terahertz devices. The hybrid composite nanomaterials that undergo stimulus-induced optical and electrical changes are important for many new technologies based on switchable devices. As a two-dimensional smart electronic material, graphene has received widespread attention, and with that view, we aim to cover the various types of graphene oxide (GO)-based composites, linking their optical and electrical properties with their structural and morphological ones. We believe that the topics covered in this review can shed light on the development of high-yield GO-containing electronic materials, which can be fabricated as the field moves forward and makes more significant advances in smart optoelectronic devices. Graphene ; Materials science ; Electronics ; Nanomaterials ; Nanotechnology ; Smart material ; Supercapacitor ; Electrical conductor ; Optoelectronics ; Oxide ; Nanocomposite ; Electrical engineering ; Capacitance ; Composite material ; Engineering ; Electrode Graphene research and applications ; Graphene and Nanomaterials Applications ; Supercapacitor Materials and Fabrication
Authors: Andrea Gualandi | Michele Anselmi | Francesco Calogero | Simone Potenti | Elena Bassan | Paola Ceroni | Pier Giorgio Cozzi
Source: Organic & Biomolecular Chemistry (review, 2021-01-01)
Field: Chemistry — Organic Chemistry

Metallaphotoredox catalysis with organic dyes The use of organic dyes to promote organic reactions by photoredox catalysis is continuously expanding and was recently reviewed by Nicewicz. The synthesis of new dyes, their application in flow photoredox reactions, and their use in stereoselective and multicomponent transformations have considerably expanded the repertoire of application of organic dyes in photoredox mediated reactions. The low costs of these dyes, their tailored synthesis and availability in combination with the development of new concepts and careful catalytic cycle design (made possible by the application of fine theoretical investigations and deep understanding) are guiding the widespread application of organic dyes in the metallaphotoredox catalysis area. Developments and recent applications of different metal catalyzed processes mediated by organic dyes are covered by this review. Chemistry ; Photoredox catalysis ; Organic synthesis ; Catalysis ; Combinatorial chemistry ; Organic reaction ; Nanotechnology ; Biochemical engineering ; Organic chemistry ; Photocatalysis Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Advanced Photocatalysis Techniques
Authors: Karen Alt | Francesco Carraro | Edwina Jap | Mercedes Linares‐Moreau | Raffaele Riccò | Marcello Righetto | Marco Bogar | Heinz Amenitsch | Rania A. Hashad | Christian J. Doonan | Christoph E. Hagemeyer | Paolo Falcaro
Source: Advanced Materials (article, 2021-12-06)
Field: Materials Science — Biomaterials

Self‐Assembly of Oriented Antibody‐Decorated Metal–Organic Framework Nanocrystals for Active‐Targeting Applications Antibody (Ab)-targeted nanoparticles are becoming increasingly important for precision medicine. By controlling the Ab orientation, targeting properties can be enhanced; however, to afford such an ordered configuration, cumbersome chemical functionalization protocols are usually required. This aspect limits the progress of Abs-nanoparticles toward nanomedicine translation. Herein, a novel one-step synthesis of oriented monoclonal Ab-decorated metal-organic framework (MOF) nanocrystals is presented. The crystallization of a zinc-based MOF, Zn<sub>2</sub> (mIM)<sub>2</sub> (CO<sub>3</sub> ), from a solution of Zn<sup>2+</sup> and 2-methylimidazole (mIM), is triggered by the fragment crystallizable (Fc) region of the Ab. This selective growth yields biocomposites with oriented Abs on the MOF nanocrystals (MOF*Ab): the Fc regions are partially inserted within the MOF surface and the antibody-binding regions protrude from the MOF surface toward the target. This ordered configuration imparts antibody-antigen recognition properties to the biocomposite and shows preserved target binding when compared to the parental antibodies. Next, the biosensing performance of the system is tested by loading MOF*Ab with luminescent quantum dots (QD). The targeting efficiency of the QD-containing MOF*Ab is again, fully preserved. The present work represents a simple self-assembly approach for the fabrication of antibody-decorated MOF nanocrystals with broad potential for sensing, diagnostic imaging, and targeted drug delivery. Materials science ; Nanocrystal ; Nanotechnology ; Nanomedicine ; Surface modification ; Quantum dot ; Biosensor ; Nanoparticle ; Drug delivery ; Chemical engineering Nanoparticle-Based Drug Delivery ; Metal-Organic Frameworks: Synthesis and Applications ; Peptidase Inhibition and Analysis
Authors: Po‐Yu Ho | Sin‐Ying Lee | Chuen Kam | Junfei Zhu | Guo‐Gang Shan | Yuning Hong | Wai‐Yeung Wong | Sijie Chen
Source: Advanced Healthcare Materials (article, 2021-07-23)
Field: Materials Science — Materials Chemistry

Fluorescence Imaging and Photodynamic Inactivation of Bacteria Based on Cationic Cyclometalated Iridium(III) Complexes with Aggregation‐Induced Emission Properties Antibacterial photodynamic therapy (PDT) is one of the emerging methods for curbing multidrug-resistant bacterial infections. Effective fluorescent photosensitizers with dual functions of bacteria imaging and PDT applications are highly desirable. In this study, three cationic and heteroleptic cyclometalated Ir(III) complexes with the formula of [Ir(CˆN)<sub>2</sub> (NˆN)][PF<sub>6</sub> ] are prepared and characterized. These Ir(III) complexes named Ir(ppy)<sub>2</sub> bP, Ir(1-pq)<sub>2</sub> bP, and Ir(2-pq)<sub>2</sub> bP are comprised of three CˆN ligands (i.e., 2-phenylpyridine (ppy), 1-phenylisoquinoline (1-pq), and 2-phenylquinoline (2-pq)) and one NˆN bidentate co-ligand (bP). The photophysical characterizations demonstrate that these Ir(III) complexes are red-emitting, aggregation-induced emission active luminogens. The substitution of phenylpyridine with phenylquinoline isomers in the molecules greatly enhances their UV and visible-light absorbance as well as the photoinduced reactive oxygen species (ROS) generation ability. All three Ir(III) complexes can stain both Gram-positive and Gram-negative bacteria efficiently. Interestingly, even though Ir(1-pq)<sub>2</sub> bP and Ir(2-pq)<sub>2</sub> bP are constitutional isomers with very similar structures and similar ROS generation ability in buffer, the former eradicates bacteria much more effectively than the other through white light-irradiated photodynamic inactivation. This work will provide valuable information on the rational design of Ir(III) complexes for fluorescence imaging and efficient photodynamic inactivation of bacteria. Fluorescence ; Iridium ; Cationic polymerization ; Chemistry ; Photochemistry ; Photosensitizer ; Photodynamic therapy ; Reactive oxygen species ; Absorbance ; Ligand (biochemistry) ; Rational design ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Catalysis ; Nanotechnology ; Biochemistry Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Radical Photochemical Reactions
Authors: Florian Häse | Matteo Aldeghi | Riley J Hickman | Loïc M Roch | Melodie Christensen | Elena Liles | Jason E Hein | Alán Aspuru-Guzik
Source: Machine Learning Science and Technology (article, 2021-03-11)
Field: Materials Science — Materials Chemistry

Olympus: a benchmarking framework for noisy optimization and experiment planning Abstract Research challenges encountered across science, engineering, and economics can frequently be formulated as optimization tasks. In chemistry and materials science, recent growth in laboratory digitization and automation has sparked interest in optimization-guided autonomous discovery and closed-loop experimentation. Experiment planning strategies based on off-the-shelf optimization algorithms can be employed in fully autonomous research platforms to achieve desired experimentation goals with the minimum number of trials. However, the experiment planning strategy that is most suitable to a scientific discovery task is a priori unknown while rigorous comparisons of different strategies are highly time and resource demanding. As optimization algorithms are typically benchmarked on low-dimensional synthetic functions, it is unclear how their performance would translate to noisy, higher-dimensional experimental tasks encountered in chemistry and materials science. We introduce Olympus , a software package that provides a consistent and easy-to-use framework for benchmarking optimization algorithms against realistic experiments emulated via probabilistic deep-learning models. Olympus includes a collection of experimentally derived benchmark sets from chemistry and materials science and a suite of experiment planning strategies that can be easily accessed via a user-friendly Python interface. Furthermore, Olympus facilitates the integration, testing, and sharing of custom algorithms and user-defined datasets. In brief, Olympus mitigates the barriers associated with benchmarking optimization algorithms on realistic experimental scenarios, promoting data sharing and the creation of a standard framework for evaluating the performance of experiment planning strategies. Benchmarking ; Suite ; Benchmark (surveying) ; Python (programming language) ; Probabilistic logic ; Software ; Task (project management) ; Automation Machine Learning in Materials Science ; Scientific Computing and Data Management ; Advanced Multi-Objective Optimization Algorithms
Authors: Beatrice Bartolomei | Jacopo Dosso | Maurizio Prato
Source: Trends in Chemistry (article, 2021-10-01)
Field: Materials Science — Materials Chemistry

New trends in nonconventional carbon dot synthesis Nanomaterials ; Nanotechnology ; Solvothermal synthesis ; Hydrothermal synthesis ; Carbon fibers ; Materials science ; Nanoparticle ; Mechanochemistry ; Hydrothermal circulation ; Chemistry ; Chemical engineering ; Engineering ; Inorganic chemistry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Feilou Wang | Guangzhou Geng | Xueqian Wang | Junjie Li | Yang Bai | Jianqiang Li | Yongzheng Wen | Bo Li | Jingbo Sun | Ji Zhou
Source: Advanced Optical Materials (article, 2021-11-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Visible Achromatic Metalens Design Based on Artificial Neural Network Abstract Metasurfaces, known as ultra‐thin and planar structures, are widely used in optical components with their excellent ability to manipulate the wavefront of the light. The key function of the metasurfaces is the spatial phase modulation, originated from the meta‐atoms. Thus, to find the relation between the phase modulation and the parameters of an individual meta‐atom, including the sizes, shapes, and material's optical properties, is the most important but also time‐consuming part in the metasurface design. Here by developing a backpropagation neural network based machine learning tool, the design process of a high performance achromatic metalens can be greatly simplified and accelerated. A library of the phase modulation data from 15 753 meta‐atoms can be generated in less than 1 s by our backpropagation neural network. In the experiment, it is demonstrated that the designed metalens shows an excellent achromatic focusing and imaging ability in the visible wavelengths from 420 to 640 nm without the polarization dependence. Achromatic lens ; Materials science ; Wavefront ; Artificial neural network ; Modulation (music) ; Backpropagation ; Optics ; Phase modulation ; Phase (matter) ; Metamaterial ; Optoelectronics ; Computer science ; Artificial intelligence ; Physics ; Acoustics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Photonic Crystals and Applications