jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: K. Srinivasu | Randall Q. Snurr
Source: ACS Applied Materials & Interfaces (article, 2023-06-01)
Field: Chemistry — Inorganic Chemistry

High-Throughput Screening of the CoRE-MOF-2019 Database for CO<sub>2</sub> Capture from Wet Flue Gas: A Multi-Scale Modeling Strategy Stabilizing the escalating CO<sub>2</sub> levels in the atmosphere is a grand challenge in view of the increasing global demand for energy, the majority of which currently comes from the burning of fossil fuels. Capturing CO<sub>2</sub> from point source emissions using solid adsorbents may play a part in meeting this challenge, and metal-organic frameworks (MOFs) are considered to be a promising class of materials for this purpose. It is important to consider the co-adsorption of water when designing materials for CO<sub>2</sub> capture from post-combustion flue gases. Computational high-throughput screening (HTS) is a powerful tool to identify top-performing candidates for a particular application from a large material database. Using a multi-scale modeling strategy that includes a machine learning model, density functional theory (DFT) calculations, force field (FF) optimization, and grand canonical Monte Carlo (GCMC) simulations, we carried out a systematic computational HTS of the all-solvent-removed version of the computation-ready experimental metal-organic framework (CoRE-MOF-2019) database for selective adsorption of CO<sub>2</sub> from a wet flue gas mixture. After initial screening based on the pore diameters, a total of 3703 unique MOFs from the database were considered for screening based on the FF interaction energies of CO<sub>2</sub>, N<sub>2</sub>, and H<sub>2</sub>O molecules with the MOFs. MOFs showing stronger interactions with CO<sub>2</sub> compared to that with H<sub>2</sub>O and N<sub>2</sub> were considered for the next level of screening based on the interaction energies calculated from DFT. CO<sub>2</sub>-selective MOFs from DFT screening were further screened using two-component (CO<sub>2</sub> and N<sub>2</sub>) and finally three-component (CO<sub>2</sub>, N<sub>2</sub>, and H<sub>2</sub>O) GCMC simulations to predict the CO<sub>2</sub> capacity and CO<sub>2</sub>/N<sub>2</sub> selectivity. Our screening study identified MOFs that show selective CO<sub>2</sub> adsorption under wet flue gas conditions with significant CO<sub>2</sub> uptake capacity and CO<sub>2</sub>/N<sub>2</sub> selectivity in the presence of water vapor. We also analyzed the nature of pore confinements responsible for the observed CO<sub>2</sub> selectivity. Flue gas ; Density functional theory ; Metal-organic framework ; Materials science ; Adsorption ; Nanotechnology ; Computer science ; Process engineering ; Chemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Carbon dioxide utilization in catalysis
Authors: Jianxin Kang | Fengshi Li | Ziyan Xu | Xiangyu Chen | Mingke Sun | Yanhong Li | Xiuyi Yang | Lin Guo
Source: JACS Au (review, 2023-10-08)
Field: Materials Science — Materials Chemistry

How Amorphous Nanomaterials Enhanced Electrocatalytic, SERS, and Mechanical Properties There is ever-growing research interest in nanomaterials because of the unique properties that emerge on the nanometer scale. While crystalline nanomaterials have received a surge of attention for exhibiting state-of-the-art properties in various fields, their amorphous counterparts have also attracted attention in recent years owing to their unique structural features that crystalline materials lack. In short, amorphous nanomaterials only have short-range order at the atomic scale, and their atomic packing lacks long-range periodic arrangement, in which the coordinatively unsaturated environment, isotropic atomic structure, and modulated electron state all contribute to their outstanding performance in various applications. Given their intriguing characteristics, we herein present a series of representative works to elaborate on the structural advantages of amorphous nanomaterials as well as their enhanced electrocatalytic, surface-enhanced Raman scattering (SERS), and mechanical properties, thereby elucidating the underlying structure-function relationship. We hope that this proposed relationship will be universally applicable, thus encouraging future work in the design of amorphous materials that show promising performance in a wide range of fields. Nanomaterials ; Amorphous solid ; Nanotechnology ; Materials science ; Nanometre ; Atomic units ; Raman spectroscopy ; Nanoparticle ; Chemistry ; Physics ; Composite material Quantum Dots Synthesis And Properties ; Electrocatalysts for Energy Conversion ; Copper-based nanomaterials and applications
Authors: Norhidayah Abu | Shanmugavel Chinnathambi | Mahima Kumar | Fatemeh Etezadi | Noremylia Mohd Bakhori | Zuhana Ahmad Zubir | Shahrul Nizam Md Salleh | Rafidah Hanim Shueb | S. Karthikeyan | Thangavel Vaijayanthi | Jaafar Abdullah | Ganesh N. Pandian
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Development of biomass waste-based carbon quantum dots and their potential application as non-toxic bioimaging agents Over recent years, carbon quantum dots (CQDs) have advanced significantly and gained substantial attention for their numerous benefits. These benefits include their simple preparation, cost-effectiveness, small size, biocompatibility, bright luminescence, and low cytotoxicity. As a result, they hold great potential for various fields, including bioimaging. A fascinating aspect of synthesizing CQDs is that it can be accomplished by using biomass waste as the precursor. Furthermore, the synthesis approach allows for control over the physicochemical characteristics. This paper unequivocally examines the production of CQDs from biomass waste and their indispensable application in bioimaging. The synthesis process involves a simple one-pot hydrothermal method that utilizes biomass waste as a carbon source, eliminating the need for expensive and toxic reagents. The resulting CQDs exhibit tunable fluorescence and excellent biocompatibility, making them suitable for bioimaging applications. The successful application of biomass-derived CQDs has been demonstrated through biological evaluation studies in various cell lines, including HeLa, Cardiomyocyte, and iPS, as well as in medaka fish eggs and larvae. Using biomass waste as a precursor for CQDs synthesis provides an environmentally friendly and sustainable alternative to traditional methods. The resulting CQDs have potential applications in various fields, including bioimaging. Biocompatibility ; Biomass (ecology) ; Nanotechnology ; Environmentally friendly ; Carbon quantum dots ; Carbon fibers ; Reagent ; Biochemical engineering ; Materials science ; Quantum dot ; Chemistry ; Ecology ; Organic chemistry ; Biology Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications
Authors: Emanuele Bosoni | Louis Beal | Marnik Bercx | Peter Blaha | Stefan Blügel | J. D. Broder | Martin Callsen | Stefaan Cottenier | Augustin Degomme | Vladimir Dikan | Kristjan Eimre | Espen Flage−Larsen | Marco Fornari | Alberto Garcı́a | Luigi Genovese | Matteo Giantomassi | Sebastiaan P. Huber | Henning Janssen | Georg Kastlunger | Matthias Krack | Georg Kresse | Thomas D. Kühne | Kurt Lejaeghere | Georg K. H. Madsen | Martijn Marsman | Nicola Marzari | Gregor Michalicek | Hossein Mirhosseini | Tiziano Müller | Guido Petretto | Chris J. Pickard | Samuel Poncé | Gian‐Marco Rignanese | Oleg Rubel | Thomas Ruh | Michael Sluydts | Danny E. P. Vanpoucke | Sudarshan Vijay | Michael Wolloch | Daniel Wortmann | Aliaksandr V. Yakutovich | Ju‐Song Yu | Austin Zadoks | Bonan Zhu | Giovanni Pizzi
Source: Nature Reviews Physics (review, 2023-11-14)
Field: Materials Science — Materials Chemistry

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. In this Expert Recommendation, we discuss recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z = 1 to 96 and characterizing 10 prototypical cubic compounds for each element: four unaries and six oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Finally, we discuss the extent to which the current results for total energies can be reused for different goals. Verification efforts of density-functional theory (DFT) calculations are of crucial importance to evaluate the reliability of simulation results. In this Expert Recommendation, we suggest metrics for DFT verification, illustrating them with an all-electron reference dataset of 960 equations of state covering the whole periodic table (hydrogen to curium) and discuss the importance of improving pseudopotential codes. Implementation ; Computer science ; Workflow ; Density functional theory ; Programming language ; Theoretical computer science ; Database ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Scientific Computing and Data Management ; Catalysis and Oxidation Reactions
Authors: Arnab Maity | Hongting Pu | Xiaoyu Sui | Jingbo Chang | Kai J. Bottum | Bing Jin | Guihua Zhou | Yale Wang | Ganhua Lu | Junhong Chen
Source: Nature Communications (article, 2023-07-13)
Field: Materials Science — Materials Chemistry

Scalable graphene sensor array for real-time toxins monitoring in flowing water Risk management for drinking water often requires continuous monitoring of various toxins in flowing water. While they can be readily integrated with existing water infrastructure, two-dimensional (2D) electronic sensors often suffer from device-to-device variations due to the lack of an effective strategy for identifying faulty devices from preselected uniform devices based on electronic properties alone, resulting in sensor inaccuracy and thus slowing down their real-world applications. Here, we report the combination of wet transfer, impedance and noise measurements, and machine learning to facilitate the scalable nanofabrication of graphene-based field-effect transistor (GFET) sensor arrays and the efficient identification of faulty devices. Our sensors were able to perform real-time detection of heavy-metal ions (lead and mercury) and E. coli bacteria simultaneously in flowing tap water. This study offers a reliable quality control protocol to increase the potential of electronic sensors for monitoring pollutants in flowing water. Scalability ; Computer science ; Graphene ; Electronics ; Nanotechnology ; Transistor ; Materials science ; Noise (video) ; Electrical engineering ; Artificial intelligence ; Engineering Graphene research and applications ; Gas Sensing Nanomaterials and Sensors ; Analytical Chemistry and Sensors
Authors: Yingli Ha | Yu Luo | Mingbo Pu | Fei Zhang | Qiong He | Jinjin Jin | Mingfeng Xu | Yinghui Guo | Xiaogang Li | Xiong Li | Xiaoliang Ma | Xiangang Luo
Source: Opto-Electronic Advances (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Physics-data-driven intelligent optimization for large-aperture metalenses Metalenses have gained significant attention and have been widely utilized in optical systems for focusing and imaging, owing to their lightweight, high-integration, and exceptional-flexibility capabilities. Traditional design methods neglect the coupling effect between adjacent meta-atoms, thus harming the practical performance of meta-devices. The existing physical/data-driven optimization algorithms can solve the above problems, but bring significant time costs or require a large number of data-sets. Here, we propose a physics-data-driven method employing an “intelligent optimizer” that enables us to adaptively modify the sizes of the meta-atom according to the sizes of its surrounding ones. The implementation of such a scheme effectively mitigates the undesired impact of local lattice coupling, and the proposed network model works well on thousands of data-sets with a validation loss of 3×10<sup>−3</sup>. Based on the “intelligent optimizer”, a 1-cm-diameter metalens is designed within 3 hours, and the experimental results show that the 1-mm-diameter metalens has a relative focusing efficiency of 93.4% (compared to the ideal focusing efficiency) and a Strehl ratio of 0.94. Compared to previous inverse design method, our method significantly boosts designing efficiency with five orders of magnitude reduction in time. More generally, it may set a new paradigm for devising large-aperture meta-devices. Strehl ratio ; Computer science ; Flexibility (engineering) ; Aperture (computer memory) ; Set (abstract data type) ; Computer engineering ; Algorithm ; Optics ; Physics ; Adaptive optics ; Mathematics Metamaterials and Metasurfaces Applications ; Photonic and Optical Devices ; Neural Networks and Reservoir Computing
Authors: Qiran Chen | Long Yuan | Wei‐Chun Chou | Yi‐Hsien Cheng | Chunla He | Nancy A. Monteiro‐Riviere | Jim E. Riviere | Zhoumeng Lin
Source: ACS Nano (review, 2023-10-09)
Field: Materials Science — Biomaterials

Meta-Analysis of Nanoparticle Distribution in Tumors and Major Organs in Tumor-Bearing Mice Low tumor delivery efficiency is a critical barrier in cancer nanomedicine. This study reports an updated version of "Nano-Tumor Database", which increases the number of time-dependent concentration data sets for different nanoparticles (NPs) in tumors from the previous version of 376 data sets with 1732 data points from 200 studies to the current version of 534 data sets with 2345 data points from 297 studies published from 2005 to 2021. Additionally, the current database includes 1972 data sets for five major organs (i.e., liver, spleen, lung, heart, and kidney) with a total of 8461 concentration data points. Tumor delivery and organ distribution are calculated using three pharmacokinetic parameters, including delivery efficiency, maximum concentration, and distribution coefficient. The median tumor delivery efficiency is 0.67% injected dose (ID), which is low but is consistent with previous studies. Employing the best regression model for tumor delivery efficiency, we generate hypothetical scenarios with different combinations of NP factors that may lead to a higher delivery efficiency of >3%ID, which requires further experimentation to confirm. In healthy organs, the highest NP accumulation is in the liver (10.69%ID/g), followed by the spleen 6.93%ID/g and the kidney 3.22%ID/g. Our perspective on how to facilitate NP design and clinical translation is presented. This study reports a substantially expanded "Nano-Tumor Database" and several statistical models that may help nanomedicine design in the future. Nanomedicine ; Distribution (mathematics) ; Drug delivery ; Spleen ; Cancer ; Kidney ; Computer science ; Nanoparticle ; Medicine ; Database ; Materials science ; Nanotechnology ; Internal medicine ; Mathematics Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Marcio Costa | Bruno Focassio | Luis M. Canonico | Tarik P. Cysne | Gabriel R. Schleder | R. B. Muniz | A. Fazzio | Tatiana G. Rappoport
Source: Physical Review Letters (article, 2023-03-17)
Field: Materials Science — Materials Chemistry

Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order topological insulators (HOTIs), protected by C_{3} rotation symmetry. In addition, theoretical calculations show an orbital Hall plateau in the insulating gap of TMDs, characterized by an orbital Chern number. We explore the correlation between these two phenomena in TMD monolayers in two structural phases: the noncentrosymmetric 2H and the centrosymmetric 1T. Using density functional theory, we confirm the characteristics of 2H TMDs and reveal that 1T TMDs are identified by a Z_{4} topological invariant. As a result, when cut along appropriate directions, they host conducting edge states, which cross their bulk energy-band gaps and can transport orbital angular momentum. Our linear response calculations thus indicate that the HOTI phase is accompanied by an orbital Hall effect. Using general symmetry arguments, we establish a connection between the two phenomena with potential implications for orbitronics and spin orbitronics. Condensed matter physics ; Monolayer ; Physics ; Density functional theory ; Topological insulator ; Topology (electrical circuits) ; Topological order ; Symmetry (geometry) ; Order (exchange) ; Angular momentum ; Materials science ; Quantum mechanics ; Nanotechnology ; Geometry 2D Materials and Applications ; Topological Materials and Phenomena ; Graphene research and applications
Authors: Dhrubajyoti Majumdar | Jessica Elizabeth Philip | Amit Dubey | Aisha Tufail | Sourav Roy
Source: Heliyon (article, 2023-05-01)
Field: Chemistry — Physical and Theoretical Chemistry

RETRACTED: Synthesis, spectroscopic findings, SEM/EDX, DFT, and single-crystal structure of Hg/Pb/Cu–SCN complexes: In silico ADME/T profiling and promising antibacterial activities This work contemplates synthesizing <i>M</i>-SCN crystal compounds (M = Hg/Pb/Cu) in the presence of respective metal salts and exogenous ancillary SCN<sup>-</sup> ion by slowly evaporating the mixed solvent (CH<sub>3</sub>OH + ACN). The complexes were characterized by spectroscopy, SEM/EDX, and X-ray crystallography. The Hg-Complex, Pb-Complex, and Cu-Complex crystallize in the monoclinic space group (Z = 2/4). The crystal packing fascinatingly consists of weak covalent bonding and Pb⋯S contacts of tetrel type bond. Here are the incredible supramolecular topographies delineated by the Hirshfeld surface and 2D fingerprint plot. The B3LYP/6-311++G (d, p) level calculations in the gas phase optimized the compound's geometry. The energy difference (Δ) between HOMO-LUMO and global reactivity parameters investigates the complex's energetic activity. MESP highlights the electrophilic/nucleophilic sites and H-bonding interactions. Molecular docking was conceded with the Gram- + ve bacterium Bacillus Subtilis (PDB ID: 6UF6) and the Gram-ve bacterium Proteus Vulgaris (PDB ID: 5HXW) to authenticate the bactericidal activity. ADME/T explains the various pharmacological properties. In addition, we studied the antibacterial activity with MIC (μg/mL) values and time-kill kinetics against <i>Staphylococcus aureus</i> (ATCC 25923) <i>and Bacillus subtilis</i> (ATCC 6635) as Gram-positive, <i>Pseudomonas aeruginosa</i> (ATCC 27853) and <i>Escherichia coli</i> (ATCC 25922) as Gram-negative bacteria. Crystallography ; Chemistry ; Antibacterial activity ; Monoclinic crystal system ; Bacillus subtilis ; Protein Data Bank (RCSB PDB) ; Coordination complex ; Single crystal ; Crystal structure ; Supramolecular chemistry ; Stereochemistry ; Metal ; Bacteria ; Organic chemistry ; Biology Crystallography and molecular interactions ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Ruijie Yang | Yingying Fan | Jinguang Hu | Zhangxin Chen | Hyeon Suk Shin | Damien Voiry | Qian Wang | Qingye Lu | Jimmy C. Yu | Zhiyuan Zeng
Source: Chemical Society Reviews (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Photocatalysis with atomically thin sheets Atomically thin sheets (<i>e.g.</i>, graphene and monolayer molybdenum disulfide) are ideal optical and reaction platforms. They provide opportunities for deciphering some important and often elusive photocatalytic phenomena related to electronic band structures and photo-charges. In parallel, in such thin sheets, fine tuning of photocatalytic properties can be achieved. These include atomic-level regulation of electronic band structures and atomic-level steering of charge separation and transfer. Herein, we review the physics and chemistry of electronic band structures and photo-charges, as well as their state-of-the-art characterization techniques, before delving into their atomic-level deciphering and mastery on the platform of atomically thin sheets. Photocatalysis ; Nanotechnology ; Materials science ; Thin film ; Chemistry ; Catalysis ; Organic chemistry 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Graphene research and applications
Authors: Yao Zhang | Yanyan Li | Haoran Guo | Yunqiao Guo | Rui Song
Source: Materials Chemistry Frontiers (article, 2023-11-08)
Field: Materials Science — Materials Chemistry

Recent advances in polyoxometalate-based materials and their derivatives for electrocatalysis and energy storage This review highlights the significant roles of POMs in electrocatalysis and energy storage, and summarizes the recent advances of POM-based materials and their derivatives in water-splitting, the CO 2 RR, the NRR, SCs, and rechargeable batteries. Electrocatalyst ; Polyoxometalate ; Energy storage ; Materials science ; Nanotechnology ; Electrochemical energy storage ; Chemistry ; Catalysis ; Supercapacitor ; Electrochemistry ; Organic chemistry ; Physical chemistry ; Physics ; Electrode Polyoxometalates: Synthesis and Applications ; Electrocatalysts for Energy Conversion ; Advanced battery technologies research
Authors: Li Zeng | Shangwen Ling | Dayue Du | Hanna He | Xiaolong Li | Chuhong Zhang
Source: Advanced Science (review, 2023-09-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Direct Ink Writing 3D Printing for High‐Performance Electrochemical Energy Storage Devices: A Minireview Despite tremendous efforts that have been dedicated to high-performance electrochemical energy storage devices (EESDs), traditional electrode fabrication processes still face the daunting challenge of limited energy/power density or compromised mechanical compliance. 3D thick electrodes can maximize the utilization of z-axis space to enhance the energy density of EESDs but still suffer from limitations in terms of poor mechanical stability and sluggish electron/ion transport. Direct ink writing (DIW), an eminent branch of 3D printing technology, has gained popularity in the manufacture of 3D electrodes with intricately designed architectures and rationally regulated porosity, promoting a triple boost in areal mass loading, ion diffusion kinetics, and mechanical flexibility. This focus review highlights the fundamentals of printable inks and typical configurations of 3D-printed devices. In particular, preparation strategies for high-performance and multifunctional 3D-printed EESDs are systemically discussed and classified according to performance evaluation metrics such as high areal energy density, high power density, high volumetric energy density, and mechanical flexibility. Challenges and prospects for the fabrication of high-performance 3D-printed EESDs are outlined, aiming to provide valuable insights into this thriving field. Flexibility (engineering) ; Materials science ; Fabrication ; Nanotechnology ; Energy storage ; 3D printing ; Power density ; Porosity ; Inkwell ; Supercapacitor ; Electrochemical energy storage ; 3d printed ; Electrode ; Computer science ; Engineering physics ; Power (physics) ; Electrochemistry ; Composite material ; Engineering ; Biomedical engineering ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advancements in Battery Materials