jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuan Qin | Li‐Heng Li | Zhaoan Yu | Feihong Wu | Danian Dong | Wei Guo | Zhongfang Zhang | Jun‐Hui Yuan | Kan‐Hao Xue | Xiangshui Miao | Shibing Long
Source: Advanced Science (article, 2021-08-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultra‐High Performance Amorphous Ga<sub>2</sub>O<sub>3</sub> Photodetector Arrays for Solar‐Blind Imaging The growing demand for scalable solar-blind image sensors with remarkable photosensitive properties has stimulated the research on more advanced solar-blind photodetector (SBPD) arrays. In this work, the authors demonstrate ultrahigh-performance metal-semiconductor-metal (MSM) SBPDs based on amorphous (a-) Ga<sub>2</sub> O<sub>3</sub> via a post-annealing process. The post-annealed MSM a-Ga<sub>2</sub> O<sub>3</sub> SBPDs exhibit superhigh sensitivity of 733 A/W and high response speed of 18 ms, giving a high gain-bandwidth product over 10<sup>4</sup> at 5 V. The SBPDs also show ultrahigh photo-to-dark current ratio of 3.9 × 10<sup>7</sup> . Additionally, the PDs demonstrate super-high specific detectivity of 3.9 × 10<sup>16</sup> Jones owing to the extremely low noise down to 3.5 fW Hz<sup>-1/2</sup> , suggesting high signal-to-noise ratio. Underlying mechanism for such superior photoelectric properties is revealed by Kelvin probe force microscopy and first principles calculation. Furthermore, for the first time, a large-scale, high-uniformity 32 × 32 image sensor array based on the post-annealed a-Ga<sub>2</sub> O<sub>3</sub> SBPDs is fabricated. Clear image of target object with high contrast can be obtained thanks to the high sensitivity and uniformity of the array. These results demonstrate the feasibility and practicality of the Ga<sub>2</sub> O<sub>3</sub> PDs for applications in solar-blind imaging, environmental monitoring, artificial intelligence and machine vision. Photodetector ; Materials science ; Optoelectronics ; Photocurrent ; Dark current ; Amorphous solid ; Photoelectric effect ; Image sensor ; Annealing (glass) ; Sensitivity (control systems) ; Optics ; Photodiode ; Physics ; Electronic engineering ; Chemistry Ga2O3 and related materials ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors
Authors: Sangwon Lee | Baekjun Kim | Hyun Cho | Hooseung Lee | Sarah Yunmi Lee | Eun Seon Cho | Jihan Kim
Source: ACS Applied Materials & Interfaces (article, 2021-05-14)
Field: Chemistry — Inorganic Chemistry

Computational Screening of Trillions of Metal–Organic Frameworks for High-Performance Methane Storage In the past decade, there has been an increasing number of computational screening works to facilitate finding optimal materials for a variety of different applications. Unfortunately, most of these screening studies are limited to their initial set of materials and result in a brute-force type of screening approach. In this work, we present a systematic strategy that can find metal-organic frameworks (MOFs) with the desired properties from an extremely diverse and large set of over 100 trillion possible MOFs using machine learning and evolutionary algorithm. It is demonstrated that our algorithm can discover 964 MOFs with methane working capacity over 200 cm<sup>3</sup> cm<sup>-3</sup> and 96 MOFs with methane working capacity over the current world record of 208 cm<sup>3</sup> cm<sup>-3</sup>. We believe that this methodology can take advantage of the modular nature of MOFs and can readily be extended to other important applications as well. Metal-organic framework ; Methane ; Modular design ; Set (abstract data type) ; Materials science ; Work (physics) ; Computer science ; Variety (cybernetics) ; Biochemical engineering ; Process engineering ; Nanotechnology ; Artificial intelligence ; Mechanical engineering ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Hydrocarbon exploration and reservoir analysis
Authors: Md Rashid Hussain | Shady S. Refaat | Haitham Abu‐Rub
Source: IEEE Access (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Overview and Partial Discharge Analysis of Power Transformers: A Literature Review The high voltage power transformer is the critical element of the power system, which requires continuous monitoring to prevent sudden catastrophic failures and to ensure an uninterrupted power supply. The most common failures in the transformer are due to partial discharge (PD) in electrical insulations which are the results of the insulation degradation over time. Different approaches have been proposed to monitor, detect, and locate the partial discharge in power transformers. This paper reviews and evaluates the current state-of-the-art methods for PD detection and localization techniques, and methodologies in power transformers. Detailed comparisons of PD detection techniques have been identified and discussed in this paper. The drawbacks and challenges of different partial discharge measurement techniques have been elaborated. Finally, brief reviews of PD denoising signals, feature extraction of PD signals, and classification of partial discharge sources have been addressed. Computer science ; Partial discharge ; Transformer ; Electrical engineering ; Engineering ; Voltage High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Lightning and Electromagnetic Phenomena
Authors: Muller, E | Fabian L. Thiemann | P.N. Rowe | Erich A. Müller | Ondřej Maršálek | Angelos Michaelides
Source: Spiral (Imperial College London) (article, 2021-08-10)
Field: Materials Science — Materials Chemistry

Machine learning potentials for complex aqueous systems made simple Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning framework that enables the efficient development and validation of models for complex aqueous systems. Instead of trying to deliver a globally-optimal machine learning potential, we propose to develop models applicable to specific thermodynamic state points in a simple and user-friendly process. After an initial ab initio simulation, a machine learning potential is constructed with minimum human effort through a data-driven active learning protocol. Such models can afterwards be applied in exhaustive simulations to provide reliable answers for the scientific question at hand, or systematically explore the thermal performance of ab initio methods. We showcase this methodology on a diverse set of aqueous systems comprising bulk water with different ions in solution, water on a titanium dioxide surface, as well as water confined in nanotubes and between molybdenum disulfide sheets. Highlighting the accuracy of our approach with respect to the underlying ab initio reference, the resulting models are evaluated in detail with an automated validation protocol that includes structural and dynamical properties and the precision of the force prediction of the models. Finally, we demonstrate the capabilities of our approach for the description of water on the rutile titanium dioxide (110) surface to analyze the structure and mobility of water on this surface. Such machine learning models provide a straightforward and uncomplicated but accurate extension of simulation time and length scales for complex systems. Computer science ; Ab initio ; Machine learning ; Artificial intelligence ; Water model ; Molecular dynamics ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Electronic and Structural Properties of Oxides
Authors: Iurii Timrov | Nicola Marzari | Matteo Cococcioni
Source: Physical review. B./Physical review. B (article, 2021-01-29)
Field: Materials Science — Materials Chemistry

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the onsite Hubbard $U$ to also compute the intersite Hubbard $V$. DFPT allows us to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of ${\mathrm{Li}}_{x}\mathrm{Mn}{\mathrm{PO}}_{4}$ ($x=0,1$) and the subtle energetics of Li intercalation. Hubbard model ; Projector ; Physics ; Density functional theory ; Perturbation theory (quantum mechanics) ; Perturbation (astronomy) ; Quantum mechanics ; Superconductivity ; Optics Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; ZnO doping and properties
Authors: Hem Chandra Joshi | Liudmil Antonov
Source: Molecules (review, 2021-03-09)
Field: Chemistry — Physical and Theoretical Chemistry

Excited-State Intramolecular Proton Transfer: A Short Introductory Review In this short review, we attempt to unfold various aspects of excited-state intramolecular proton transfer (ESIPT) from the studies that are available up to date. Since Weller's discovery of ESIPT in salicylic acid (SA) and its derivative methyl salicylate (MS), numerous studies have emerged on the topic and it has become an attractive field of research because of its manifold applications. Here, we discuss some critical aspects of ESIPT and tautomerization from the mechanistic viewpoint. We address excitation wavelength dependence, anti-Kasha ESIPT, fast and slow ESIPT, reversibility and irreversibility of ESIPT, hydrogen bonding and geometrical factors, excited-state double proton transfer (ESDPT), concerted and stepwise ESDPT. Tautomer ; Intramolecular force ; Excited state ; Proton ; Hydrogen bond ; Chemistry ; Photochemistry ; Computational chemistry ; Molecule ; Stereochemistry ; Physics ; Organic chemistry ; Atomic physics Photochemistry and Electron Transfer Studies ; Porphyrin and Phthalocyanine Chemistry ; Spectroscopy and Quantum Chemical Studies
Authors: Peng He | Mao‐Sheng Cao | Wen‐Qiang Cao | Jie Yuan
Source: Nano-Micro Letters (review, 2021-04-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Developing MXenes from Wireless Communication to Electromagnetic Attenuation There is an urgent global need for wireless communication utilizing materials that can provide simultaneous flexibility and high conductivity. Avoiding the harmful effects of electromagnetic (EM) radiation from wireless communication is a persistent research hot spot. Two-dimensional (2D) materials are the preferred choice as wireless communication and EM attenuation materials as they are lightweight with high aspect ratios and possess distinguished electronic properties. MXenes, as a novel family of 2D materials, have shown excellent properties in various fields, owing to their excellent electrical conductivity, mechanical stability, high flexibility, and ease of processability. To date, research on the utility of MXenes for wireless communication has been actively pursued. Moreover, MXenes have become the leading materials for EM attenuation. Herein, we systematically review the recent advances in MXene-based materials with different structural designs for wireless communication, electromagnetic interference (EMI) shielding, and EM wave absorption. The relationship governing the structural design and the effectiveness for wireless communication, EMI shielding, and EM wave absorption is clearly revealed. Furthermore, our review mainly focuses on future challenges and guidelines for designing MXene-based materials for industrial application and foundational research. MXenes ; EMI ; Wireless ; Flexibility (engineering) ; Attenuation ; Electromagnetic interference ; Electromagnetic shielding ; Computer science ; Electronic engineering ; Materials science ; Electrical engineering ; Engineering ; Telecommunications ; Nanotechnology ; Physics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Wajid Ali | Gaurav Prakash | Debabrata Maiti
Source: Chemical Science (review, 2021-01-01)
Field: Chemistry — Organic Chemistry

Recent development in transition metal-catalysed C–H olefination Transition metal-catalysed functionalizations of inert C-H bonds to construct C-C bonds represent an ideal route in the synthesis of valuable organic molecules. Fine tuning of directing groups, catalysts and ligands has played a crucial role in selective C-H bond (sp<sup>2</sup> or sp<sup>3</sup>) activation. Recent developments in these areas have assured a high level of regioselectivity in C-H olefination reactions. In this review, we have summarized the recent progress in the oxidative olefination of sp<sup>2</sup> and sp<sup>3</sup> C-H bonds with special emphasis on distal, atroposelective, non-directed sp<sup>2</sup> and directed sp<sup>3</sup> C-H olefination. The scope, limitation, and mechanism of various transition metal-catalysed olefination reactions have been described briefly. Transition metal ; Combinatorial chemistry ; Development (topology) ; Transition (genetics) ; Chemistry ; Stereochemistry ; Organic chemistry ; Catalysis ; Mathematics ; Biochemistry Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: R. S. Koen Houtsma | Joris de la Rie | Meike Stöhr
Source: Chemical Society Reviews (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Atomically precise graphene nanoribbons: interplay of structural and electronic properties Graphene nanoribbons hold great promise for future applications in nanoelectronic devices, as they may combine the excellent electronic properties of graphene with the opening of an electronic band gap - not present in graphene but required for transistor applications. With a two-step on-surface synthesis process, graphene nanoribbons can be fabricated with atomic precision, allowing precise control over width and edge structure. Meanwhile, a decade of research has resulted in a plethora of graphene nanoribbons having various structural and electronic properties. This article reviews not only the on-surface synthesis of atomically precise graphene nanoribbons but also how their electronic properties are ultimately linked to their structure. Current knowledge and considerations with respect to precursor design, which eventually determines the final (electronic) structure, are summarized. Special attention is dedicated to the electronic properties of graphene nanoribbons, also in dependence on their width and edge structure. It is exactly this possibility of precisely changing their properties by fine-tuning the precursor design - offering tunability over a wide range - which has generated this vast research interest, also in view of future applications. Thus, selected device prototypes are presented as well. Graphene nanoribbons ; Graphene ; Nanotechnology ; Materials science Graphene research and applications ; 2D Materials and Applications ; Molecular Junctions and Nanostructures
Authors: Mychele Jorns | Dimitri Pappas
Source: Nanomaterials (review, 2021-05-30)
Field: Materials Science — Materials Chemistry

A Review of Fluorescent Carbon Dots, Their Synthesis, Physical and Chemical Characteristics, and Applications Carbon dots (CDs) are a particularly useful type of fluorescent nanoparticle that demonstrate biocompatibility, resistance to photobleaching, as well as diversity in composition and characteristics amongst the different types available. There are two main morphologies of CDs: Disk-shaped with 1-3 stacked sheets of aromatic carbon rings and quasi-spherical with a core-shell arrangement having crystalline and amorphous properties. They can be synthesized from various potentially environmentally friendly methods including hydrothermal carbonization, microwaving, pyrolysis or combustion, and are then purified via one or more methods. CDs can have either excitation wavelength-dependent or -independent emission with each having their own benefits in microscopic fluorescent imaging. Some CDs have an affinity for a particular cell type, organelle or chemical. This property allows the CDs to be used as sensors in a biological environment and can even provide quantitative information if the quenching or intensity of their fluorescence is dependent on the concentration of the analyte. In addition to fluorescent imaging, CDs can also be used for other applications including drug delivery, quality control, photodynamic therapy, and photocatalysis. Fluorescence ; Photobleaching ; Hydrothermal carbonization ; Materials science ; Biocompatibility ; Carbonization ; Carbon fibers ; Nanotechnology ; Nanomaterials ; Nanoparticle ; Quenching (fluorescence) ; Hydrothermal circulation ; Nanocomposite ; Chemical engineering ; Scanning electron microscope ; Composite number ; Optics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Mercury impact and mitigation studies
Authors: Eno E. Ebenso | Chandrabhan Verma | Lukman O. Olasunkanmi | Ekemini D. Akpan | Dakeshwar Kumar Verma | Hassane Lgaz | Lei Guo | Savaş Kaya | M.A. Quraishi
Source: Physical Chemistry Chemical Physics (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Molecular modelling of compounds used for corrosion inhibition studies: a review Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure-activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained. The modelling can be regarded as a time-saving and eco-friendly approach for screening organic compounds for corrosion inhibition potential before their wet laboratory synthesis would be carried out. Another advantage of computational modelling is that molecular sites responsible for interactions with metallic surfaces (active sites or adsorption sites) and the orientation of organic compounds can be easily predicted. Using different theoretical descriptors/parameters, the inhibition effectiveness and nature of the metal-inhibitor interactions can also be predicted. The present review article is a collection of major advancements in the field of computational modelling for the design and testing of the corrosion inhibition effectiveness of organic corrosion inhibitors. Corrosion ; Chemistry ; Materials science ; Computational chemistry ; Metallurgy Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Maksym Pogorielov | Kateryna Smyrnova | Sergiy Kyrylenko | Oleksiy Gogotsi | Veronika Zahorodna | A.D. Pogrebnjak
Source: Nanomaterials (review, 2021-12-16)
Field: Materials Science — Materials Chemistry

MXenes—A New Class of Two-Dimensional Materials: Structure, Properties and Potential Applications A new class of two-dimensional nanomaterials, MXenes, which are carbides/nitrides/carbonitrides of transition and refractory metals, has been critically analyzed. Since the synthesis of the first family member in 2011 by Yury Gogotsi and colleagues, MXenes have quickly become attractive for a variety of research fields due to their exceptional properties. Despite the fact that this new family of 2D materials was discovered only about ten years ago, the number of scientific publications related to MXene almost doubles every year. Thus, in 2021 alone, more than 2000 papers are expected to be published, which indicates the relevance and prospects of MXenes. The current paper critically analyzes the structural features, properties, and methods of synthesis of MXenes based on recent available research data. We demonstrate the recent trends of MXene applications in various fields, such as environmental pollution removal and water desalination, energy storage and harvesting, quantum dots, sensors, electrodes, and optical devices. We focus on the most important medical applications: photo-thermal cancer therapy, diagnostics, and antibacterial treatment. The first results on obtaining and studying the structure of high-entropy MXenes are also presented. MXenes ; Nanotechnology ; Computer science ; Materials science MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene and Nanomaterials Applications
Authors: Sami Ullah | Xiaoqin Yang | Huy Q. Ta | Maria Hasan | Alicja Bachmatiuk | Klaudia Tokarska | Barbara Trzebicka | Lei Fu | Mark H. Rümmeli
Source: Nano Research (review, 2021-02-05)
Field: Materials Science — Materials Chemistry

Graphene transfer methods: A review Abstract Graphene is a material with unique properties that can be exploited in electronics, catalysis, energy, and bio-related fields. Although, for maximal utilization of this material, high-quality graphene is required at both the growth process and after transfer of the graphene film to the application-compatible substrate. Chemical vapor deposition (CVD) is an important method for growing high-quality graphene on non-technological substrates (as, metal substrates, e.g., copper foil). Thus, there are also considerable efforts toward the efficient and non-damaging transfer of quality of graphene on to technologically relevant materials and systems. In this review article, a range of graphene current transfer techniques are reviewed from the standpoint of their impact on contamination control and structural integrity preservation of the as-produced graphene. In addition, their scalability, cost- and time-effectiveness are discussed. We summarize with a perspective on the transfer challenges, alternative options and future developments toward graphene technology. Graphene ; Nanotechnology ; Materials science ; Chemical vapor deposition ; FOIL method ; Electronics ; Substrate (aquarium) ; Energy transfer ; Graphene foam ; Scalability ; Graphene nanoribbons ; Computer science ; Engineering physics ; Chemistry ; Engineering ; Composite material Graphene research and applications ; Advancements in Battery Materials ; Semiconductor materials and devices