jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: L. Malerba | A. Al Mazouzi | Marjorie Bertolus | Marco Cologna | Pål Efsing | A. Jianu | Petri Kinnunen | Karl-Fredrik Nilsson | Madalina Rabung | M. Tarantino
Source: Energies (article, 2022-03-02)
Field: Materials Science — Materials Chemistry

Materials for Sustainable Nuclear Energy: A European Strategic Research and Innovation Agenda for All Reactor Generations Nuclear energy is presently the single major low-carbon electricity source in Europe and is overall expected to maintain (perhaps eventually even increase) its current installed power from now to 2045. Long-term operation (LTO) is a reality in essentially all nuclear European countries, even when planning to phase out. New builds are planned. Moreover, several European countries, including non-nuclear or phasing out ones, have interests in next generation nuclear systems. In this framework, materials and material science play a crucial role towards safer, more efficient, more economical and overall more sustainable nuclear energy. This paper proposes a research agenda that combines modern digital technologies with materials science practices to pursue a change of paradigm that promotes innovation, equally serving the different nuclear energy interests and positions throughout Europe. This paper chooses to overview structural and fuel materials used in current generation reactors, as well as their wider spectrum for next generation reactors, summarising the relevant issues. Next, it describes the materials science approaches that are common to any nuclear materials (including classes that are not addressed here, such as concrete, polymers and functional materials), identifying for each of them a research agenda goal. It is concluded that among these goals are the development of structured materials qualification test-beds and materials acceleration platforms (MAPs) for materials that operate under harsh conditions. Another goal is the development of multi-parameter-based approaches for materials health monitoring based on different non-destructive examination and testing (NDE&amp;T) techniques. Hybrid models that suitably combine physics-based and data-driven approaches for materials behaviour prediction can valuably support these developments, together with the creation and population of a centralised, “smart” database for nuclear materials. Nuclear power ; SAFER ; Nuclear material ; Nuclear reactor ; Electricity generation ; Sustainable development ; Risk analysis (engineering) ; Computer science ; Engineering ; Systems engineering ; Business ; Political science ; Power (physics) ; Nuclear engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Graphite, nuclear technology, radiation studies
Authors: Manlio Salas Castillo | Xiao Liu | Fedaa Abd-AlHamid | Karen Connelly | Yupeng Wu
Source: Building Simulation (review, 2022-03-29)
Field: Materials Science — Polymers and Plastics

Intelligent windows for electricity generation: A technologies review Abstract Buildings are responsible for over 40% of total primary energy consumption in the US and EU and therefore improving building energy efficiency has significant potential for obtaining net-zero energy buildings reducing energy consumption. The concurrent demands of environmental comfort and the need to improve energy efficiency for both new and existing buildings have motivated research into finding solutions for the regulation of incoming solar radiation, as well as ensuring occupant thermal and visual comfort whilst generating energy onsite. Windows as building components offer the opportunity of addressing these issues in buildings. Building integration of photovoltaics permits building components such as semi-transparent façade, skylights and shading devices to be replaced with PV. Much progress has been made in photovoltaic material science, where smart window development has evolved in areas such as semi-transparent PV, electrochromic and thermochromic materials, luminescent solar concentrator and the integration of each of the latter technologies to buildings, specifically windows. This paper presents a review on intelligent window technologies that integrate renewable energy technologies with energy-saving strategies contributing potential solutions towards sustainable zero-energy buildings. This review is a comprehensive evaluation of intelligent windows focusing on state-of-the-art development in windows that can generate electricity and their electrical, thermal and optical characteristics. This review provides a summary of current work in intelligent window design for energy generation and gives recommendations for further research opportunities. Architectural engineering ; Zero-energy building ; Renewable energy ; Photovoltaic system ; Building automation ; Electricity ; Efficient energy use ; Photovoltaics ; Energy consumption ; Engineering ; Solar energy ; Electrochromism ; Systems engineering ; Computer science ; Electrical engineering Transition Metal Oxide Nanomaterials ; TiO2 Photocatalysis and Solar Cells ; Gas Sensing Nanomaterials and Sensors
Authors: M. Mukherjee | Rina Ghosh | John A. Hanover
Source: Frontiers in Molecular Biosciences (review, 2022-06-14)
Field: Chemistry — Organic Chemistry

Recent Advances in Stereoselective Chemical O-Glycosylation Reactions Carbohydrates involving glycoconjugates play a pivotal role in many life processes. Better understanding toward glycobiological events including the structure-function relationship of these biomolecules and for diagnostic and therapeutic purposes including tailor-made vaccine development and synthesis of structurally well-defined oligosaccharides (OS) become important. Efficient chemical glycosylation in high yield and stereoselectivity is however challenging and depends on the fine tuning of a protection profile to get matching glycosyl donor-acceptor reactivity along with proper use of other important external factors like catalyst, solvent, temperature, activator, and additive. So far, many glycosylation methods have been reported including several reviews also. In the present review, we will concentrate our discussion on the recent trend on α- and β-selective glycosylation reactions reported during the past decade. Glycoconjugate ; Glycosylation ; Glycosyl ; Chemistry ; Stereoselectivity ; Combinatorial chemistry ; Computational biology ; Biochemistry ; Catalysis ; Biology Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Chemical Synthesis and Analysis
Authors: Yi-Xuan Cao | Gan Zhu | Yiqun Li | Nolwenn Le Breton | Christophe Gourlaouen | Sylvie Choua | Julien Boixel | Henri‐Pierre Jacquot de Rouville | Jean‐François Soulé
Source: Journal of the American Chemical Society (article, 2022-03-22)
Field: Chemistry — Organic Chemistry

Photoinduced Arylation of Acridinium Salts: Tunable Photoredox Catalysts for C–O Bond Cleavage A photoinduced arylation of N-substituted acridinium salts has been developed and has exhibited a high functional group tolerance (e.g., halogen, nitrile, ketone, ester, and nitro). A broad range of well-decorated C9-arylated acridinium-based catalysts with fine-tuned photophysical and photochemical properties, namely, excited-state lifetimes and redox potentials have been synthetized in a one-step procedure. These functionalized acridinium salts were later evaluated in the photoredox-catalyzed fragmentation of 1,2-diol derivatives (lignin models). Among them, 2-bromophenyl substituted <i>N</i>-methyl acridinium has outperformed all photoredox catalysts, including commercial Fukuzumi's catalyst, for the selective C<sup>β</sup>O-Ar bond cleavage of diol monoarylethers to afford 1,2-diols in good yields. Chemistry ; Catalysis ; Bond cleavage ; Photochemistry ; Cleavage (geology) ; Photoredox catalysis ; Combinatorial chemistry ; Photocatalysis ; Organic chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Yong Zhang | Jianchen Lu | Yang Li | Baijin Li | Zilin Ruan | Hui Zhang | Zhenliang Hao | Shijie Sun | Wei Xiong | Lei Gao | Long Chen | Jinming Cai
Source: Angewandte Chemie International Edition (article, 2022-04-22)
Field: Materials Science — Materials Chemistry

On‐Surface Synthesis of a Nitrogen‐Doped Graphene Nanoribbon with Multiple Substitutional Sites Abstract Doped graphene nanoribbons (GNRs) with heteroatoms are a principal strategy to fine‐tune the electronic structures of GNRs for future device applications. Here, we successfully synthesized the N=9 nitrogen‐doped armchair GNR on the Au(111) surface. Due to the flexibility of precursor molecules, three different covalent bonds (C−C, C−N, N−N) are formed in the GNR backbone. Scanning tunneling spectroscopy analysis together with band structure calculations reveals that the band gap of the N‐9‐AGNRs (C−C) will be enlarged compared to pristine 9‐AGNRs, and the C−N bond and N−N bond at the isolated site of N‐9‐AGNR (C−C) will introduce new defect states near the Fermi level. DFT calculations reveal that the electronic structure of N‐9‐AGNR (C−C) shows semiconductor character, while N‐9‐AGNR (C−N) and N‐9‐AGNR (N−N) display metallic character. Our results provide a promising route for creating more complex molecular heterostructures with tunable band gaps, which may be useful for future molecular electronics and memory device applications. Materials science ; Heteroatom ; Graphene nanoribbons ; Covalent bond ; Graphene ; Fermi level ; Doping ; Band gap ; Heterojunction ; Electronic structure ; Scanning tunneling spectroscopy ; Crystallography ; Molecular electronics ; Nanotechnology ; Molecule ; Scanning tunneling microscope ; Optoelectronics ; Chemistry ; Computational chemistry ; Ring (chemistry) ; Physics Graphene research and applications ; Surface Chemistry and Catalysis ; Molecular Junctions and Nanostructures
Authors: V. U. Bhaskara Rao | Caiming Wang | Daniel P. Demarque | Corentin Grassin | Felix Otte | Christian Merten | Carsten Strohmann | Charles C. J. Loh
Source: Nature Chemistry (article, 2022-12-30)
Field: Chemistry — Organic Chemistry

A synergistic Rh(I)/organoboron-catalysed site-selective carbohydrate functionalization that involves multiple stereocontrol Site-selective functionalization is a core synthetic strategy that has broad implications in organic synthesis. Particularly, exploiting chiral catalysis to control site selectivity in complex carbohydrate functionalizations has emerged as a leading method to unravel unprecedented routes into biologically relevant glycosides. However, robust catalytic systems available to overcome multiple facets of stereoselectivity challenges to this end still remain scarce. Here we report a synergistic chiral Rh(I)- and organoboron-catalysed protocol, which enables access into synthetically challenging but biologically relevant arylnaphthalene glycosides. Our method depicts the employment of chiral Rh(I) catalysis in site-selective carbohydrate functionalization and showcases the utility of boronic acid as a compatible co-catalyst. Crucial to the success of our method is the judicious choice of a suitable organoboron catalyst. We also determine that exquisite multiple aspects of stereocontrol, including enantio-, diastereo-, regio- and anomeric control and dynamic kinetic resolution, are concomitantly operative. Chemistry ; Surface modification ; Carbohydrate ; Combinatorial chemistry ; Stereochemistry ; Biochemistry Carbohydrate Chemistry and Synthesis ; Legume Nitrogen Fixing Symbiosis ; Microbial Metabolites in Food Biotechnology
Authors: Fan‐Yi Meng | I-Han Chen | Jiun‐Yi Shen | Kai‐Hsin Chang | Tai‐Che Chou | Yi‐An Chen | Yi‐Ting Chen | Chi‐Lin Chen | Pi‐Tai Chou
Source: Nature Communications (article, 2022-02-10)
Field: Chemistry — Physical and Theoretical Chemistry

A new approach exploiting thermally activated delayed fluorescence molecules to optimize solar thermal energy storage We propose a new concept exploiting thermally activated delayed fluorescence (TADF) molecules as photosensitizers, storage units and signal transducers to harness solar thermal energy. Molecular composites based on the TADF core phenoxazine-triphenyltriazine (PXZ-TRZ) anchored with norbornadiene (NBD) were synthesized, yielding compounds PZDN and PZTN with two and four NBD units, respectively. Upon visible-light excitation, energy transfer to the triplet state of NBD occurred, followed by NBD → quadricyclane (QC) conversion, which can be monitored by changes in steady-state or time-resolved spectra. The small S<sub>1</sub>-T<sub>1</sub> energy gap was found to be advantageous in optimizing the solar excitation wavelength. Upon tuning the molecule's triplet state energy lower than that of NBD (61 kcal/mol), as achieved by another composite PZQN, the efficiency of the NBD → QC conversion decreased drastically. Upon catalysis, the reverse QC → NBD reaction occurred at room temperature, converting the stored chemical energy back to heat with excellent reversibility. Fluorescence ; Thermal ; Solar energy ; Molecule ; Materials science ; Chemistry ; Physics ; Biology ; Optics Photochemistry and Electron Transfer Studies ; Perovskite Materials and Applications ; Organic Light-Emitting Diodes Research
Authors: Hend A. M. Abdelmohsen | Nikki A. Copeland | John G. Hardy
Source: Drug Delivery and Translational Research (review, 2022-06-24)
Field: Materials Science — Materials Chemistry

Light-responsive biomaterials for ocular drug delivery Light-responsive biomaterials can be used for the delivery of therapeutic drugs and nucleic acids, where the tunable/precise delivery of payload highlights the potential of such biomaterials for treating a variety of conditions. The translucency of eyes and advances of laser technology in ophthalmology make light-responsive delivery of drugs feasible. Importantly, light can be applied in a non-invasive fashion; therefore, light-triggered drug delivery systems have great potential for clinical impact. This review will examine various types of light-responsive polymers and the chemistry that underpins their application as ophthalmic drug delivery systems. Drug delivery ; Nanotechnology ; Payload (computing) ; Computer science ; Materials science Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Nanoplatforms for cancer theranostics
Authors: Xuechen Wang | Shengnan Wei | Chao Zhao | Xin Li | Jin Jin | Xuening Shi | Zhenyue Su | Juan Li | Juan Wang
Source: JBIC Journal of Biological Inorganic Chemistry (review, 2022-06-17)
Field: Materials Science — Materials Chemistry

Promising application of polyoxometalates in the treatment of cancer, infectious diseases and Alzheimer’s disease Chemistry ; Disease ; Cancer ; Nanotechnology ; Combinatorial chemistry ; Medicine ; Internal medicine ; Materials science Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Chemical Synthesis and Reactions
Authors: Priyanka Phalswal | Pawan K. Khanna | Horst‐Günter Rubahn | Yogendra Kumar Mishra
Source: Materials Advances (review, 2022-01-01)
Field: Materials Science — Materials Chemistry

Nanostructured molybdenum dichalcogenides: a review Molybdenum dichalcogenides are an important class of TMD materials. This review article discusses their properties, synthesis and applications. Molybdenum ; Materials science ; Nanotechnology ; Environmental science ; Metallurgy 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Mengjiao Han | Cong Wang | Kangdi Niu | Qishuo Yang | Chuanshou Wang | Xi Zhang | Junfeng Dai | Yujia Wang | Xiuliang Ma | Junling Wang | Lixing Kang | Wei Ji | Junhao Lin
Source: Nature Communications (article, 2022-10-06)
Field: Materials Science — Materials Chemistry

Continuously tunable ferroelectric domain width down to the single-atomic limit in bismuth tellurite Emerging functionalities in two-dimensional materials, such as ferromagnetism, superconductivity and ferroelectricity, open new avenues for promising nanoelectronic applications. Here, we report the discovery of intrinsic in-plane room-temperature ferroelectricity in two-dimensional Bi<sub>2</sub>TeO<sub>5</sub> grown by chemical vapor deposition, where spontaneous polarization originates from Bi column displacements. We found an intercalated buffer layer consist of mixed Bi/Te column as 180° domain wall which enables facile polarized domain engineering, including continuously tunable domain width by pinning different concentration of buffer layers, and even ferroelectric-antiferroelectric phase transition when the polarization unit is pinned down to single atomic column. More interestingly, the intercalated Bi/Te buffer layer can interconvert to polarized Bi columns which end up with series terraced domain walls and unusual fan-shaped ferroelectric domain. The buffer layer induced size and shape tunable ferroelectric domain in two-dimensional Bi<sub>2</sub>TeO<sub>5</sub> offer insights into the manipulation of functionalities in van der Waals materials for future nanoelectronics. Ferroelectricity ; Materials science ; Polarization (electrochemistry) ; Nanoelectronics ; Antiferroelectricity ; Condensed matter physics ; Chemical vapor deposition ; van der Waals force ; Bismuth ; Multiferroics ; Nanotechnology ; Layer (electronics) ; Optoelectronics ; Dielectric ; Chemistry ; Physics ; Physical chemistry Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; 2D Materials and Applications
Authors: Jiajia Qiu | Huaping Zhao | Yong Lei
Source: SmartMat (review, 2022-02-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Emerging smart design of electrodes for micro‐supercapacitors: A review Abstract Owing to high power density and long cycle life, micro‐supercapacitors (MSCs) are regarded as a prevalent energy storage unit for miniaturized electronics in modern life. A major bottleneck is achieving enhanced energy density without sacrificing both power density and cycle life. To this end, designing electrodes in a “smart” way has emerged as an effective strategy to achieve a trade‐off between the energy and power densities of MSCs. In the past few years, considerable research efforts have been devoted to exploring new electrode materials for high capacitance, but designing clever configurations for electrodes has rarely been investigated from a structural point of view, which is also important for MSCs within a limited footprint area, in particular. This review article categorizes and arranges these “smart” design strategies of electrodes into three design concepts: layer‐by‐layer, scaffold‐assisted and rolling origami. The corresponding strengths and challenges are comprehensively summarized, and the potential solutions to resolve these challenges are pointed out. Finally, the smart design principle of the electrodes of MSCs and key perspectives for future research in this field are outlined. Supercapacitor ; Bottleneck ; Electronics ; Nanotechnology ; Capacitance ; Computer science ; Power density ; Energy storage ; Electrical engineering ; Electrode ; Materials science ; Power (physics) ; Engineering ; Embedded system Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advanced Materials and Mechanics
Authors: R. Brindha | R. Prasada Rao | Vijila Chellappan | Seeram Ramakrishna
Source: Sustainability (article, 2022-11-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Towards Sustainable Fuel Cells and Batteries with an AI Perspective With growing environmental and ecological concerns, innovative energy storage systems are urgently required to develop smart grids and electric vehicles (EVs). Since their invention in the 1970s, rechargeable lithium-ion batteries (LIBs) have risen as a revolutionary innovation due to their superior benefits of high operating potential and energy density. Similarly, fuel cells, especially Proton Exchange Membrane Fuel Cells (PEMFC) and Solid-Oxide Fuel Cells (SOFC), have been developed as an energy storage system for EVs due to their compactness and high-temperature stability, respectively. Various attempts have been made to explore novel materials to enhance existing energy storage technologies. Materials design and development are significantly based on trial-and-error techniques and require substantial human effort and time. Additionally, researchers work on individual materials for specific applications. As a viewpoint, we present the available sustainable routes for electrochemical energy storage, highlighting the use of (i) green materials and processes, (ii) renewables, (iii) the circular economy approach, (iv) regulatory policies, and (v) the data driven approach to find the best materials from several databases with minimal human involvement and time. Finally, we provide an example of a high throughput and machine learning assisted approach for optimizing the properties of several sustainable carbon materials and applying them to energy storage devices. This study can prompt researchers to think, advance, and develop opportunities for future sustainable materials selection, optimization, and application in various electrochemical energy devices utilizing ML. Energy storage ; Electrochemical energy storage ; Proton exchange membrane fuel cell ; Renewable energy ; Fuel cells ; Computer science ; Process engineering ; Electrochemical energy conversion ; Sustainable energy ; Engineering ; Supercapacitor ; Electrochemistry ; Electrical engineering ; Chemistry Supercapacitor Materials and Fabrication ; Fuel Cells and Related Materials ; Advanced Battery Technologies Research
Authors: Kevin M. Roccapriore | Matthew G. Boebinger | Ondrej Dyck | Ayana Ghosh | Raymond R. Unocic | Sergei V. Kalinin | Maxim Ziatdinov
Source: ACS Nano (article, 2022-10-07)
Field: Materials Science — Materials Chemistry

Probing Electron Beam Induced Transformations on a Single-Defect Level via Automated Scanning Transmission Electron Microscopy A robust approach for real-time analysis of the scanning transmission electron microscopy (STEM) data streams, based on ensemble learning and iterative training (ELIT) of deep convolutional neural networks, is implemented on an operational microscope, enabling the exploration of the dynamics of specific atomic configurations under electron beam irradiation via an automated experiment in STEM. Combined with beam control, this approach allows studying beam effects on selected atomic groups and chemical bonds in a fully automated mode. Here, we demonstrate atomically precise engineering of single vacancy lines in transition metal dichalcogenides and the creation and identification of topological defects in graphene. The ELIT-based approach facilitates direct on-the-fly analysis of the STEM data and engenders real-time feedback schemes for probing electron beam chemistry, atomic manipulation, and atom by atom assembly. Scanning transmission electron microscopy ; Graphene ; Transmission electron microscopy ; Atom (system on chip) ; Materials science ; Electron ; Electron beam-induced deposition ; Cathode ray ; Energy filtered transmission electron microscopy ; Reflection high-energy electron diffraction ; Nanotechnology ; Atomic physics ; Physics ; Optics ; Computer science ; Electron diffraction ; Diffraction ; Embedded system ; Quantum mechanics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications