jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Benjamin B. Hoar | Weitong Zhang | Shuangning Xu | Rana Deeba | Cyrille Costentin | Quanquan Gu | Chong Liu
Source: ACS Measurement Science Au (article, 2022-08-31)
Field: Chemistry — Electrochemistry

Electrochemical Mechanistic Analysis from Cyclic Voltammograms Based on Deep Learning For decades, employing cyclic voltammetry for mechanistic investigation has demanded manual inspection of voltammograms. Here, we report a deep-learning-based algorithm that automatically analyzes cyclic voltammograms and designates a probable electrochemical mechanism among five of the most common ones in homogeneous molecular electrochemistry. The reported algorithm will aid researchers' mechanistic analyses, utilize otherwise elusive features in voltammograms, and experimentally observe the gradual mechanism transitions encountered in electrochemistry. An automated voltammogram analysis will aid the analysis of complex electrochemical systems and promise autonomous high-throughput research in electrochemistry with minimal human interference. Electrochemistry ; Cyclic voltammetry ; Mechanism (biology) ; Computer science ; Throughput ; Homogeneous ; Biological system ; Materials science ; Artificial intelligence ; Nanotechnology ; Chemistry ; Electrode ; Physics ; Physical chemistry ; Statistical physics ; Telecommunications Electrochemical Analysis and Applications ; Machine Learning in Materials Science ; Electrochemical sensors and biosensors
Authors: Tung X. Trinh | Myungwon Seo | Tae Hyun Yoon | Jongwoon Kim
Source: NanoImpact (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Developing random forest based QSAR models for predicting the mixture toxicity of TiO2 based nano-mixtures to Daphnia magna Daphnia magna ; Quantitative structure–activity relationship ; Chemistry ; Benzophenone ; Ecotoxicity ; Nano- ; Environmental chemistry ; Aquatic toxicology ; Toxicity ; EC50 ; Metal ; Organic chemistry ; Chemical engineering ; Stereochemistry Nanoparticles: synthesis and applications ; Chemistry and Chemical Engineering
Authors: Jinliang Liu | Xuefeng Xie | Linfei Li
Source: Construction and Building Materials (article, 2022-07-30)
Field: Materials Science — Polymers and Plastics

Experimental study on mechanical properties and durability of grafted nano-SiO2 modified rice straw fiber reinforced concrete Materials science ; Compressive strength ; Fiber ; Flexural strength ; Durability ; Composite material ; Rice straw ; Straw ; Nano- ; Ultimate tensile strength ; Microstructure ; Chemistry Natural Fiber Reinforced Composites ; Innovative concrete reinforcement materials ; Innovations in Concrete and Construction Materials
Authors: Yanglansen Cui | Yongzheng Zhang | Zhenjiang Cao | Jianan Gu | Zhiguo Du | Bin Li | Shubin Yang
Source: SusMat (article, 2022-02-01)
Field: Materials Science — Materials Chemistry

A perspective on high‐entropy two‐dimensional materials Abstract In past decades, high‐entropy (HE) materials, containing five or more elements with approximately equal atomic ratio, are extensively investigated due to their desirable properties in a series of applications. Recently, HE two‐dimensional (2D) materials have become promising materials, which not only endow the advantages from their bulk form but also exhibit unusual properties due to their 2D features. So far, the HE 2D transition metal carbides (MXenes), dichalcogenides (TMDs), hydrotalcites (LDHs), and oxides have been successfully synthesized and performed well in different electrochemical reactions, which is originated from the synergistic effect of multicomponents and atomic thin characteristics. Here, the challenges on processing, characterization, and property predictions of HE 2D materials are emphasized. Finally, viable strategies, advanced processing, fundamental understanding, in‐depth characterization of new HE 2D materials are proposed. MXenes ; Materials science ; Nanotechnology ; Characterization (materials science) ; Carbide ; Transition metal ; Metallurgy ; Chemistry ; Catalysis MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Photocatalysis Techniques
Authors: David Montes de Oca Zapiain | Mitchell Wood | Nicholas Lubbers | Carlos Z. Pereyra | Aidan P. Thompson | Danny Pérez
Source: npj Computational Materials (article, 2022-09-01)
Field: Materials Science — Materials Chemistry

Training data selection for accuracy and transferability of interatomic potentials Abstract Advances in machine learning (ML) have enabled the development of interatomic potentials that promise the accuracy of first principles methods and the low-cost, parallel efficiency of empirical potentials. However, ML-based potentials struggle to achieve transferability, i.e., provide consistent accuracy across configurations that differ from those used during training. In order to realize the promise of ML-based potentials, systematic and scalable approaches to generate diverse training sets need to be developed. This work creates a diverse training set for tungsten in an automated manner using an entropy optimization approach. Subsequently, multiple polynomial and neural network potentials are trained on the entropy-optimized dataset. A corresponding set of potentials are trained on an expert-curated dataset for tungsten for comparison. The models trained to the entropy-optimized data exhibited superior transferability compared to the expert-curated models. Furthermore, the models trained to the expert-curated set exhibited a significant decrease in performance when evaluated on out-of-sample configurations. Transferability ; Computer science ; Scalability ; Training set ; Machine learning ; Artificial neural network ; Artificial intelligence ; Entropy (arrow of time) ; Data mining ; Set (abstract data type) ; Database Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Physics and Applications
Authors: Liwei Zhang | Berk Onat | Geneviève Dusson | Adam McSloy | G. Anand | Reinhard J. Maurer | Christoph Ortner | James R. Kermode
Source: npj Computational Materials (article, 2022-07-22)
Field: Materials Science — Materials Chemistry

Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models Abstract We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions as it represents the ab initio model to full order, rather than in two-centre or three-centre approximations. We achieve this by introducing an extension to the atomic cluster expansion (ACE) descriptor that represents Hamiltonian matrix blocks that transform equivariantly with respect to the full rotation group. The approach produces analytical linear models for the Hamiltonian and overlap matrices. Through an application to aluminium, we demonstrate that it is possible to train models from a handful of structures computed with density functional theory, and apply them to produce accurate predictions for the electronic structure. The model generalises well and is able to predict defects accurately from only bulk training data. Hamiltonian (control theory) ; Ab initio ; Equivariant map ; Extension (predicate logic) ; Hamiltonian matrix ; Statistical physics ; Computer science ; Mathematics ; Physics ; Quantum mechanics ; Pure mathematics ; Symmetric matrix ; Mathematical optimization Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Chinnasamy Ragavendran | Chinnaperumal Kamaraj | Manigandan Venkatesan | Jogikalmat Krithikadatta | Tijo Cherian | Peijnenburg Willie | Guilherme Malafaia
Source: Environmental Research (article, 2022-12-06)
Field: Materials Science — Materials Chemistry

Eco-friendly synthesis of Ag-NPs using Endostemon viscosus (Lamiaceae): Antibacterial, antioxidant, larvicidal, photocatalytic dye degradation activity and toxicity in zebrafish embryos Nuclear chemistry ; Fourier transform infrared spectroscopy ; Silver nanoparticle ; DPPH ; Antibacterial activity ; Photocatalysis ; Transmission electron microscopy ; Nanoparticle ; Spectroscopy ; Chemistry ; Antioxidant ; Materials science ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Bacteria ; Catalysis ; Biology Nanoparticles: synthesis and applications ; Moringa oleifera research and applications
Authors: Kevin Conley | Antti J. Karttunen
Source: The Journal of Physical Chemistry C (article, 2022-09-30)
Field: Materials Science — Materials Chemistry

Bridging the Junction: Electrical Conductivity of Carbon Nanotube Networks Funding Information: We acknowledge Business Finland for funding (grant no. 3767/31/2019) and Finnish IT Center for Science (CSC) for computational resources. Publisher Copyright: © 2022 The Authors. Published by American Chemical Society. Carbon nanotube ; Conductivity ; Materials science ; Dopant ; Nanotube ; Nanotechnology ; Electrical resistivity and conductivity ; Optoelectronics ; Doping ; Chemistry ; Electrical engineering Carbon Nanotubes in Composites ; Electrochemical Analysis and Applications ; Graphene research and applications
Authors: Sumbel Ijaz | Ahsan Sarwar Rana | Zubair Ahmad | Muhammad Zubair | Yehia Massoud | Muhammad Qasim Mehmood
Source: Advanced Devices & Instrumentation (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Dawn of Metadevices: From Contemporary Designs to Exotic Applications In recent years, metamaterials and metasurfaces have prospered in many fields of “science and technology,” covering the entire electromagnetic spectrum. Metasurface devices constituting of a set arrangement of meta-atoms translate into modern-day miniaturized means to achieve planar, ultrathin, multifunctional electromagnetic (EM) systems. Metasurfaces are ideal candidates to develop next-generation, lightweight, and fabrication-friendly optical components as they impart local and space-variant phase changes on incident EM waves, providing more comprehensive control over EM wavefronts. This attribute has been instrumental in realizing a variety of special beams for high-capacity data transmission and superresolution imaging. Furthermore, from the perspective of efficiency, the below-par performance of previously explored plasmonic-based metasurfaces can be enhanced by employing all-dielectric metasurfaces. All-dielectric metasurfaces with high refractive indices have high resonance quality factors, low cost, and CMOS fabrication compatibility. 2D materials-based metasurface design has succeeded in further reducing the device footprints for better integration in optoelectronic devices. The conventional, time- and computation-intensive EM solvers have largely been assisted by artificial intelligence techniques, resulting in quicker metasurface designing. This review focuses on the state-of-the-art meta-devices employed for wavefront manipulations of optical waves. The design variants and applications of metasurfaces constitute a prolific field for future research to meet existing challenges and make the devices more suitable for real-time applications. Metamaterial ; Wavefront ; Computer science ; Fabrication ; Plasmon ; Dielectric ; Computation ; Optoelectronics ; Electronic engineering ; Materials science ; Optics ; Physics ; Engineering Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Jianjun Yin | Wensuo Ma | Zuobin Gao | Xianqing Lei | Chenhui Jia
Source: Polymers (review, 2022-01-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review of Electromagnetic Shielding Fabric, Wave-Absorbing Fabric and Wave-Transparent Fabric As the basic materials with specific properties, fabrics have been widely applied in electromagnetic (EM) wave protection and control due to their characteristics of low density, excellent mechanical properties as well as designability. According to the different mechanisms and application scenarios on EM waves, fabrics can be divided into three types: EM shielding fabric, wave-absorbing fabric and wave-transparent fabric, which have been summarized and prospected from the aspects of mechanisms and research status, and it is believed that the current research on EM wave fabrics are imperfect in theory. Therefore, in order to meet the needs of different EM properties and application conditions, the structure of fabrics will be diversified, and more and more attentions should be paid to the research on structure of fabrics that meets EM properties, which will be conductive to guiding the development and optimization of fabrics. Furthermore, the application of fabrics in EM waves will change from 2D to 3D, from single structure to multiple structures, from large to small, as well as from heavy to light. Electromagnetic shielding ; Materials science ; Electromagnetic radiation ; Electrical conductor ; Composite material ; Fabric structure ; Acoustics ; Mechanical engineering ; Computer science ; Optics ; Engineering ; Physics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Lena Langenohl | Tobias Brink | Rodrigo Freitas | Timofey Frolov | Gerhard Dehm | Christian H. Liebscher
Source: Nature Communications (article, 2022-06-09)
Field: Materials Science — Materials Chemistry

Dual phase patterning during a congruent grain boundary phase transition in elemental copper The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale patterning of a grain boundary by two alternating grain boundary phases with distinct atomic structures in elemental copper by atomic resolution imaging. The same grain boundary phases are found by computational grain boundary structure search indicating a first-order transformation. Finite temperature atomistic simulations reveal a congruent, diffusionless transition between these phases under ambient pressure. The patterning of the grain boundary at room temperature is dominated by the grain boundary phase junctions separating the phase segments. Our analysis suggests that the reduced mobility of the phase junctions at low temperatures kinetically limits the transformation, but repulsive elastic interactions between them and disconnections could additionally stabilize the pattern formation. Grain boundary ; Materials science ; Phase (matter) ; Copper ; Condensed matter physics ; Chemical physics ; Nanoscopic scale ; Boundary (topology) ; Molecular dynamics ; Nanotechnology ; Metallurgy ; Chemistry ; Microstructure ; Physics ; Computational chemistry ; Mathematics Microstructure and mechanical properties ; Aluminum Alloy Microstructure Properties ; Solidification and crystal growth phenomena
Authors: Abobakr Almansob | Ali H. Bahkali | Fuád Ameén
Source: Nanomaterials (article, 2022-02-28)
Field: Materials Science — Materials Chemistry

Efficacy of Gold Nanoparticles against Drug-Resistant Nosocomial Fungal Pathogens and Their Extracellular Enzymes: Resistance Profiling towards Established Antifungal Agents Drug resistance of filamentous fungi to the commonly used antifungal agents is a major concern in medicine. Therefore, an effective approach to treat several opportunistic fungal infections is the need of the hour. <i>Mentha piperita</i> is used in home remedies to treat different disorders. Isolates of fungi were taken from hospitals in Riyadh, Saudi Arabia, and identified using molecular tools. Amphotericin B, Voriconazole, and Micafungin were applied to screen the resistance of these isolates using both disc and broth microdilution techniques. An aqueous extract of <i>Mentha piperita</i> was utilized to synthesize AuNPs and the nanoparticles were characterized using UV-Vis, FTIR, TEM, EDAX, and XRD. The AuNPs were tested for antifungal activity against the nosocomial fungal pathogens and the activity of extracellular enzymes of such pathogens were analyzed after treatment with AuNPs. We conclude that AuNPs synthesized using <i>Mentha piperita</i> do not possess especially effective antifungal properties against multi-drug resistant Aspergillus species. Five out of eighteen isolates were inhibited by AuNPs. When inhibition was observed, significant alterations in the activity profile of extracellular enzymes of the nosocomial fungi were observed. Microbiology ; Broth microdilution ; Voriconazole ; Amphotericin B ; Drug resistance ; Micafungin ; Antimicrobial ; Extracellular ; Fluconazole ; Antifungal drug ; Itraconazole ; Drug ; Biology ; Chemistry ; Antifungal ; Pharmacology ; Minimum inhibitory concentration ; Biochemistry Nanoparticles: synthesis and applications ; Antifungal resistance and susceptibility ; Essential Oils and Antimicrobial Activity
Authors: Xudong Bai | Fuli Zhang | Li Sun | Anjie Cao | Jin Zhang | Chong He | Longhai Liu | Jianquan Yao | Weiren Zhu
Source: Research (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Time-Modulated Transmissive Programmable Metasurface for Low Sidelobe Beam Scanning Programmable metasurfaces have great potential for the implementation of low-complexity and low-cost phased arrays. Due to the difficulty of multiple-bit phase control, conventional programmable metasurfaces suffer a relatively high sidelobe level (SLL). In this manuscript, a time modulation strategy is introduced in the 1-bit transmissive programmable metasurface for reducing the SLLs of the generated patterns. After the periodic time modulation, harmonics are generated in each reconfigurable unit and the phase of the first-order harmonic can be dynamically controlled by applying different modulation sequences onto the corresponding unit. Through the high-speed modulation of the real-time periodic coding sequences on the metasurface by the programmable bias circuit, the equivalent phase shift accuracy to each metasurface unit can be improved to 6-bit and thus the SLLs of the metasurface could be reduced remarkably. The proposed time-modulated strategy is verified both numerically and experimentally with a transmissive programmable metasurface, which obtains an aperture efficiency over 34% and reduced SLLs of about -20 dB. The proposed design could offer a novel approach of a programmable metasurface framework for radar detection and secure communication applications. Modulation (music) ; Computer science ; Harmonics ; Phased array ; Phase modulation ; Radar ; Optics ; Electronic engineering ; Physics ; Engineering ; Electrical engineering ; Acoustics ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Yan Li | Ying Dai | Qinqin Tao | Zhi Gao | Lei Xu
Source: International Journal of Biological Macromolecules (article, 2022-06-14)
Field: Chemistry — Inorganic Chemistry

Ultrahigh efficient and selective adsorption of U(VI) with amino acids-modified magnetic chitosan biosorbents: Performance and mechanism Adsorption ; Chemistry ; Chitosan ; Selective adsorption ; Nuclear chemistry ; Freundlich equation ; Langmuir adsorption model ; Langmuir ; Uranium ; Chromatography ; Organic chemistry ; Materials science Radioactive element chemistry and processing ; Extraction and Separation Processes ; Chemical Synthesis and Characterization
Authors: Xiaohan Pan | Jianhua Zu | Jing-jie Diao | Yi Xue | Siyu Liu
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2022-05-10)
Field: Materials Science — Materials Chemistry

Rapid and selective recovery of Ag(I) from simulative electroplating effluents by sulfydryl-rich covalent organic framework (COF-SH) with high adsorption capacity Adsorption ; Chemistry ; Endothermic process ; Desorption ; Effluent ; Diffusion ; Chemisorption ; Langmuir adsorption model ; Isothermal process ; Covalent organic framework ; Chemical engineering ; Langmuir ; Inorganic chemistry ; Covalent bond ; Thermodynamics ; Organic chemistry ; Environmental engineering Covalent Organic Framework Applications ; Recycling and Waste Management Techniques ; Adsorption and biosorption for pollutant removal
Authors: Mohamed Saied | Seham A. Shaban | Mohsen S. Mostafa | Ahmed O. Abo El Naga
Source: Biomass Conversion and Biorefinery (article, 2022-03-30)
Field: Chemistry — Organic Chemistry

Efficient adsorption of acetaminophen from the aqueous phase using low-cost and renewable adsorbent derived from orange peels Abstract Pharmaceutically active compounds (PhACs) are frequently detected emerging pollutants in water resources worldwide that provoke pernicious influences on human health and the ecosystem. Developing effective carbonaceous adsorbents from biomass for the efficient removal of PhACs has lately drawn significant research attention. Herein, an efficient and cost-effective activated carbon was produced via ZnCl 2 -activation, employing orange peels as a precursor (named hereafter as OPAC). OPAC was well-characterized and applied in the sequestration of acetaminophen (N-acetyl-para-aminophenol, APAP), a broadly used non-steroidal anti-inflammatory drug, from water media using the batch technique. OPAC exhibited excellent performance, and more than 95.5% APAP was removed after 90 min, in the pH range of 2.0–8.0, using 1 g/l adsorbent at 25 °C. Additionally, the equilibrium and the kinetic studies outcomes unveiled the suitability of the Langmuir and the pseudo-second-order kinetic models, respectively, to describe the adsorption process. Based on the pH-adsorption dependence and OPAC properties, the presumable mechanism was mainly dominated by non-electrostatic interactions, including hydrogen bonding, π-π interactions, and pore diffusion. Thermodynamically, the process was found to be spontaneous and endothermic. Ultimately, OPAC manifested outstanding recyclability, with at least 95% of the initial efficiency being preserved after five cycles, making it more attractive from the environmental and economic perspectives. Adsorption ; Endothermic process ; Chemistry ; Aqueous solution ; Orange (colour) ; Chemical engineering ; Reusability ; Aqueous medium ; Acetaminophen ; Combinatorial chemistry ; Environmental chemistry ; Organic chemistry ; Biochemistry ; Computer science ; Food science Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Leticia M. Lazinski | Guy Royal | Maxime Robin | Marc Maresca | Romain Haudecoeur
Source: Journal of Medicinal Chemistry (review, 2022-09-20)
Field: Materials Science — Materials Chemistry

Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives Hemiindigoids comprise a range of natural and synthetic scaffolds that share the same aromatic hydrocarbon backbone as well as promising biological and optical properties. The encouraging therapeutic potential of these scaffolds has been unraveled by many studies over the past years and uncovered representants with inspiring pharmacophoric features such as the acetylcholinesterase inhibitor donezepil and the tubulin polymerization inhibitor indanocine. In this review, we summarize the last advances in the medicinal potential of hemiindigoids, with a special attention to molecular design, structure-activity relationship, ligand-target interactions, and mechanistic explanations covering their effects. As their strong fluorogenic potential and photoswitch behavior recently started to be highlighted and explored in biology, giving rise to the development of novel fluorescent probes and photopharmacological agents, we also discuss these properties in a medicinal chemistry perspective. Chemistry ; Photoswitch ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Synthesis of Organic Compounds ; Oxidative Organic Chemistry Reactions