jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aurora Antonio‐Pérez | Luis Fernando Durán-Armenta | María Guadalupe Pérez-Loredo | Ana Laura Torres‐Huerta
Source: Micromachines (review, 2023-09-30)
Field: Materials Science — Materials Chemistry

Biosynthesis of Copper Nanoparticles with Medicinal Plants Extracts: From Extraction Methods to Applications Copper nanoparticles (CuNPs) can be synthesized by green methods using plant extracts. These methods are more environmentally friendly and offer improved properties of the synthesized NPs in terms of biocompatibility and functional capabilities. Traditional medicine has a rich history of utilization of herbs for millennia, offering a viable alternative or complementary option to conventional pharmacological medications. Plants of traditional herbal use or those with medicinal properties are candidates to be used to obtain NPs due to their high and complex content of biocompounds with different redox capacities that provide a dynamic reaction environment for NP synthesis. Other synthesis conditions, such as salt precursor concentration, temperature, time synthesis, and pH, have a significant effect on the characteristics of the NPs. This paper will review the properties of some compounds from medicinal plants, plant extract obtention methods alternatives, characteristics of plant extracts, and how they relate to the NP synthesis process. Additionally, the document includes diverse applications associated with CuNPs, starting from antibacterial properties to potential applications in metabolic disease treatment, vegetable tissue culture, therapy, and cardioprotective effect, among others. Biocompatibility ; Environmentally friendly ; Nanoparticle ; Medicinal plants ; Chemistry ; Nanotechnology ; Extraction (chemistry) ; Disease treatment ; Traditional medicine ; Combinatorial chemistry ; Biotechnology ; Materials science ; Organic chemistry ; Biology ; Medicine Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Essential Oils and Antimicrobial Activity
Authors: Wei Ting Chen | Joon‐Suh Park | Justin Marchioni | Sophia Millay | Kerolos M. A. Yousef | Federico Capasso
Source: Nature Communications (article, 2023-05-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dispersion-engineered metasurfaces reaching broadband 90% relative diffraction efficiency Dispersion results from the variation of index of refraction as well as electric field confinement in sub-wavelength structures. It usually results in efficiency decrease in metasurface components leading to troublesome scattering into unwanted directions. In this letter, by dispersion engineering, we report a set of eight nanostructures whose dispersion properties are nearly identical to each other while being capable of providing 0 to 2π full-phase coverage. Our nanostructure set enables broadband and polarization-insensitive metasurface components reaching 90% relative diffraction efficiency (normalized to the power of transmitted light) from 450 nm to 700 nm in wavelength. Relative diffraction efficiency is important at a system level - in addition to diffraction efficiency (normalized to the power of incident light) - as it considers only the transmitted optical power that can affect the signal to noise ratio. We first illustrate our design principle by a chromatic dispersion-engineered metasurface grating, then show that other metasurface components such as chromatic metalenses can also be implemented by the same set of nanostructures with significantly improved relative diffraction efficiency. Diffraction ; Optics ; Diffraction efficiency ; Wavelength ; Dispersion (optics) ; Broadband ; Materials science ; Diffraction grating ; Optoelectronics ; Refractive index ; Grating ; Metamaterial ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Jonathan Schmidt | Noah Hoffmann | Hai‐Chen Wang | Pedro Borlido | P. Carriço | Tiago F. T. Cerqueira | Silvana Botti | Miguel A. L. Marques
Source: Advanced Materials (article, 2023-03-22)
Field: Materials Science — Materials Chemistry

Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials Crystal-graph attention neural networks have emerged recently as remarkable tools for the prediction of thermodynamic stability. The efficacy of their learning capabilities and their reliability is however subject to the quantity and quality of the data they are fed. Previous networks exhibit strong biases due to the inhomogeneity of the training data. Here a high-quality dataset is engineered to provide a better balance across chemical and crystal-symmetry space. Crystal-graph neural networks trained with this dataset show unprecedented generalization accuracy. Such networks are applied to perform machine-learning-assisted high-throughput searches of stable materials, spanning 1 billion candidates. In this way, the number of vertices of the global T = 0 K phase diagram is increased by 30% and find more than ≈150 000 compounds with a distance to the convex hull of stability of less than 50 meV atom<sup>-1</sup> . The discovered materials are then accessed for applications, identifying compounds with extreme values of a few properties, such as superconductivity, superhardness, and giant gap-deformation potentials. Materials science ; Phase diagram ; Stability (learning theory) ; Superconductivity ; Crystal (programming language) ; Artificial neural network ; Machine learning ; Graph ; Generalization ; Artificial intelligence ; Chemical stability ; Convex hull ; Phase (matter) ; Regular polygon ; Algorithm ; Computer science ; Condensed matter physics ; Thermodynamics ; Theoretical computer science ; Physics ; Mathematics ; Mathematical analysis ; Geometry Machine Learning in Materials Science ; Crystallography and molecular interactions ; X-ray Diffraction in Crystallography
Authors: Janice Lan | Aini Palizhati | Muhammed Shuaibi | Brandon M. Wood | Brook Wander | Abhishek Das | Matt Uyttendaele | C. Lawrence Zitnick | Zachary W. Ulissi
Source: npj Computational Materials (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials Abstract Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low-energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low-energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration 87.36% of the time, while achieving a ~2000× speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1000 diverse surfaces and ~100,000 unique configurations. Heuristics ; Intuition ; Benchmarking ; Computation ; Speedup ; Computer science ; Heuristic ; Adsorption ; Potential energy surface ; Efficient energy use ; Machine learning ; Artificial intelligence ; Algorithm ; Chemistry ; Parallel computing ; Engineering ; Ab initio Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Huanhuan Li | Xiaofeng Luo | Suleiman A. Haruna | Muhammad Zareef | Quansheng Chen | Zhen Ding | Yiyong Yan
Source: Food Chemistry (article, 2023-07-03)
Field: Chemistry — Analytical Chemistry

Au-Ag OHCs-based SERS sensor coupled with deep learning CNN algorithm to quantify thiram and pymetrozine in tea Thiram ; Detection limit ; Chemistry ; Raman scattering ; Raman spectroscopy ; Convolutional neural network ; Analytical Chemistry (journal) ; Pesticide ; Chromatography ; Artificial intelligence ; Computer science ; Optics ; Physics ; Biology Dye analysis and toxicity ; Biosensors and Analytical Detection ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Mahmoud A. Ahmed | Ashraf A. Mohamed
Source: iScience (review, 2023-11-25)
Field: Materials Science — Materials Chemistry

Advances in ultrasound-assisted synthesis of photocatalysts and sonophotocatalytic processes: A review Water pollution and the global energy crisis are two significant challenges that the world is facing today. Ultrasound-assisted synthesis offers a simple, versatile, and green synthetic tool for nanostructured materials that are often unavailable by traditional synthesis. Furthermore, the integration of ultrasound and photocatalysis has recently received considerable interest due to its potential for environmental remediation as a low-cost, efficient, and environmentally friendly technique. The underlying principles and mechanisms of sonophotocatalysis, including enhanced mass transfer, improved catalyst-pollutant interaction, and reactive species production have been discussed. Various organic pollutants as dyes, pharmaceuticals, pesticides, and emerging organic pollutants are targeted based on their improved sonophotocatalytic degradation efficiency. Additionally, the important factors affecting sonophotocatalytic processes and the advantages and challenges associated with these processes are discussed. Overall, this review provides a comprehensive understanding of sono-assisted synthesis and photocatalytic degradation of organic pollutants and prospects for progress in this field. Nanotechnology ; Photocatalysis ; Chemistry ; Materials science ; Catalysis ; Organic chemistry Ultrasound and Cavitation Phenomena ; Advanced oxidation water treatment
Authors: Ian W. Hamley
Source: ACS Applied Bio Materials (review, 2023-02-03)
Field: Materials Science — Biomaterials

Self-Assembly, Bioactivity, and Nanomaterials Applications of Peptide Conjugates with Bulky Aromatic Terminal Groups The self-assembly and structural and functional properties of peptide conjugates containing bulky terminal aromatic substituents are reviewed with a particular focus on bioactivity. Terminal moieties include Fmoc [fluorenylmethyloxycarbonyl], naphthalene, pyrene, naproxen, diimides of naphthalene or pyrene, and others. These provide a driving force for self-assembly due to π-stacking and hydrophobic interactions, in addition to the hydrogen bonding, electrostatic, and other forces between short peptides. The balance of these interactions leads to a propensity to self-assembly, even for conjugates to single amino acids. The hybrid molecules often form hydrogels built from a network of β-sheet fibrils. The properties of these as biomaterials to support cell culture, or in the development of molecules that can assemble in cells (in response to cellular enzymes, or otherwise) with a range of fascinating bioactivities such as anticancer or antimicrobial activity, are highlighted. In addition, applications of hydrogels as slow-release drug delivery systems and in catalysis and other applications are discussed. The aromatic nature of the substituents also provides a diversity of interesting optoelectronic properties that have been demonstrated in the literature, and an overview of this is also provided. Also discussed are coassembly and enzyme-instructed self-assembly which enable precise tuning and (stimulus-responsive) functionalization of peptide nanostructures. Self-healing hydrogels ; Stacking ; Chemistry ; Peptide ; Pyrene ; Combinatorial chemistry ; Molecule ; Drug delivery ; Hydrogen bond ; Self-assembly ; Nanomaterials ; Nanotechnology ; Materials science ; Organic chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities
Authors: Mehrab Pourmadadi | Erfan Rahmani | Amin Shamsabadipour | Amirmasoud Samadi | Javad Esmaeili | Rabia Arshad | Abbas Rahdar | Fariborz Tavangarian | Sadanand Pandey
Source: Process Biochemistry (article, 2023-04-03)
Field: Materials Science — Biomaterials

Novel carboxymethyl cellulose based nanocomposite: A promising biomaterial for biomedical applications Carboxymethyl cellulose ; Biocompatibility ; Drug delivery ; Cellulose ; Self-healing hydrogels ; Biomaterial ; Biocompatible material ; Tissue engineering ; Materials science ; Nanocomposite ; Nanotechnology ; Biodegradation ; Polymer ; Biomedical engineering ; Chemistry ; Organic chemistry ; Polymer chemistry ; Composite material ; Medicine Advanced Cellulose Research Studies ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Omar El Hawary | Luca Boccarusso | Martin P. Ansell | Massimo Durante | Fulvio Pinto
Source: Journal of Marine Science and Engineering (article, 2023-05-19)
Field: Materials Science — Polymers and Plastics

An Overview of Natural Fiber Composites for Marine Applications Environmental emergency awareness has been gaining momentum in recent years in the composite manufacturing industry, with a new generation of composite materials minimizing their harmful environmental impacts by employing more sustainable manufacturing processes and, where possible, replacing synthetic materials with more sustainable bio-based materials, thus more efficiently using energy and material resources. In this context, natural fiber composites are proposed as appealing candidates to replace or reduce the use of synthetic fibers for reinforcing polymers in several industrial fields, such as the marine sector, where composite usage has been extensively studied in recent years. This review aims to present a thorough overview of the usage of natural fiber composites for marine applications, discussing the most relevant criteria required for applications where water exposure is expected. For this purpose, the review outlines the natural fibers and matrices used, analyzes the resultant composites’ mechanical properties, and presents the fiber treatments required before manufacturing, as well as the main manufacturing processes adopted for natural fiber composite production. The advantages and disadvantages of natural fibers compared to synthetic fibers are also presented, including economic and environmental credentials. Finally, a list of marine components with natural fiber reinforcements developed in recent years is reported. Natural fiber ; Synthetic fiber ; Composite number ; Context (archaeology) ; Fiber ; Natural (archaeology) ; Fiber-reinforced composite ; Materials science ; Composite material ; Biochemical engineering ; Computer science ; Environmental science ; Process engineering ; Engineering Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Mechanical Engineering and Vibrations Research
Authors: Ghulam Amjad Hussain | Waqar Hassan | Farhan Mahmood | Muhammad Shafiq | Habibur Rehman | John Kay
Source: IEEE Access (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Review on Partial Discharge Diagnostic Techniques for High Voltage Equipment in Power Systems In modern power systems, condition based monitoring and diagnosis is essential to ensure the effective and reliable operation of different high voltage equipment (HVE). Compared to other monitoring techniques, partial discharges (PD) measurement is considered as a key method for assessing the insulation health condition. The benefits of PD condition monitoring of HVE can be extended by proper detection, identification, and interpretation of PD signal. Among both online and offline PD monitoring techniques, online PD monitoring is a very promising technique that assists in robust monitoring system which reduces the power failure incidents in power system components. Therefore, to understand recent developments and trends in theory and in practice, it is necessary to establish a holistic analysis of current online PD monitoring techniques for HVE in power systems. This paper presents an intensive literature review of current online PD monitoring techniques used for different high voltage electric components in power system. Finally, a smart PD monitoring techniques based on wireless sensor board is proposed. The proposed smart PD monitoring framework may be used to correctly estimate the insulation degradation in HVE and enhance the overall performance of power systems. Condition monitoring ; Partial discharge ; Computer science ; Electric power system ; Reliability engineering ; Identification (biology) ; Smart power ; Voltage ; Power (physics) ; Engineering ; Electrical engineering High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Power Transformer Diagnostics and Insulation
Authors: Matteo Orfano | Jacopo Perego | Francesca Cova | Charl X. Bezuidenhout | Sergio Piva | Christophe Dujardin | Benoît Sabot | Sylvie Pierre | Pavlo Mai | Christophe Daniel | Silvia Bracco | A. Vedda | Angiolina Comotti | Angelo Monguzzi
Source: Nature Photonics (article, 2023-05-18)
Field: Chemistry — Inorganic Chemistry

Efficient radioactive gas detection by scintillating porous metal–organic frameworks Abstract Natural and anthropogenic gas radionuclides such as radon, xenon, hydrogen and krypton isotopes must be monitored to be managed as pathogenic agents, radioactive diagnostic agents or nuclear activity indicators. State-of-the-art detectors based on liquid scintillators suffer from laborious preparation and limited solubility for gases, which affect the accuracy of the measurements. The actual challenge is to find solid scintillating materials simultaneously capable of concentrating radioactive gases and efficiently producing visible light revealed with high sensitivity. The high porosity, combined with the use of scintillating building blocks in metal–organic frameworks (MOFs), offers the possibility to satisfy these requisites. We demonstrate the capability of a hafnium-based MOF incorporating dicarboxy-9,10-diphenylanthracene as a scintillating conjugated ligand to detect gas radionuclides. Metal–organic frameworks show fast scintillation, a fluorescence yield of ∼40%, and accessible porosity suitable for hosting noble gas atoms and ions. Adsorption and detection of 85 Kr, 222 Rn and 3 H radionuclides are explored through a newly developed device that is based on a time coincidence technique. Metal–organic framework crystalline powder demonstrated an improved sensitivity, showing a linear response down to a radioactivity value below 1 kBq m −3 for 85 Kr, which outperforms commercial devices. These results support the possible use of scintillating porous MOFs to fabricate sensitive detectors of natural and anthropogenic radionuclides. Krypton ; Scintillation ; Radionuclide ; Materials science ; Porosity ; Xenon ; Scintillator ; Radon ; Radioactive waste ; Radiochemistry ; Detector ; Nuclear chemistry ; Chemistry ; Nuclear physics ; Physics ; Optics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Lanthanide and Transition Metal Complexes
Authors: Chengyan Liu | Zhongwei Zhang | Ying Peng | Fucong Li | Lei Miao | Eiji Nishibori | Raju Chetty | Xiaobo Bai | Ruifan Si | Jie Gao | Xiaoyang Wang | Yanqiu Zhu | Nannan Wang | Haiqiao Wei | Takao Mori
Source: Science Advances (article, 2023-04-26)
Field: Materials Science — Materials Chemistry

Charge transfer engineering to achieve extraordinary power generation in GeTe-based thermoelectric materials By the fine manipulation of the exceptional long-range germanium-telluride (Ge─Te) bonding through charge transfer engineering, we have achieved exceptional thermoelectric (TE) and mechanical properties in lead-free GeTe. This chemical bonding mechanism along with a semiordered zigzag nanostructure generates a notable increase of the average <i>zT</i> to a record value of ~1.73 in the temperature range of 323 to 773 K with ultrahigh maximum <i>zT</i> ~ 2.7. In addition, we significantly enhanced the Vickers microhardness numbers (<i>H</i><sub>v</sub>) to an extraordinarily high value of 247 <i>H</i><sub>v</sub> and effectively eliminated the thermal expansion fluctuation at the phase transition, which was problematic for application, by the present charge transfer engineering process and concomitant formation of microstructures. We further fabricated a single-leg TE generator and obtained a conversion efficiency of ~13.4% at the temperature difference of 463 K on a commercial instrument, which is located at the pinnacle of TE conversion. Charge (physics) ; Materials science ; Thermoelectric effect ; Thermoelectric generator ; Engineering physics ; Optoelectronics ; Seebeck coefficient ; Power (physics) ; Nanotechnology ; Physics ; Composite material ; Thermal conductivity ; Thermodynamics Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Siqi Wang | Cheng Chang | Shulin Bai | Bingchao Qin | Yingcai Zhu | Shaoping Zhan | Junqing Zheng | Shuwei Tang | Li‐Dong Zhao
Source: Chemistry of Materials (article, 2023-01-09)
Field: Materials Science — Materials Chemistry

Fine Tuning of Defects Enables High Carrier Mobility and Enhanced Thermoelectric Performance of n-Type PbTe High carrier mobility is critical to improving thermoelectric performance over a broad temperature range. However, traditional doping inevitably deteriorates carrier mobility. Herein, we develop a strategy for fine tuning of defects to improve carrier mobility. To begin, n-type PbTe is created by compensating for the intrinsic Pb vacancy in bare PbTe. Excess Pb<sup>2+</sup> reduces vacancy scattering, resulting in a high carrier mobility of ∼3400 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>. Then, excess Ag is introduced to compensate for the remaining intrinsic Pb vacancies. We find that excess Ag exhibits a dynamic doping process with increasing temperatures, increasing both the carrier concentration and carrier mobility throughout a wide temperature range; specifically, an ultrahigh carrier mobility ∼7300 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> is obtained for Pb<sub>1.01</sub>Te + 0.002Ag at 300 K. Moreover, the dynamic doping-induced high carrier concentration suppresses the bipolar thermal conductivity at high temperatures. The final step is using iodine to optimize the carrier concentration to ∼10<sup>19</sup> cm<sup>-3</sup>. Ultimately, a maximum <i>ZT</i> value of ∼1.5 and a large average <i>ZT</i> <sub>ave</sub> value of ∼1.0 at 300-773 K are obtained for Pb<sub>1.01</sub>Te<sub>0.998</sub>I<sub>0.002</sub> + 0.002Ag. These findings demonstrate that fine tuning of defects with <0.5% impurities can remarkably enhance carrier mobility and improve thermoelectric performance. Electron mobility ; Materials science ; Thermoelectric effect ; Doping ; Carrier scattering ; Carrier lifetime ; Charge carrier ; Vacancy defect ; Impurity ; Atmospheric temperature range ; Optoelectronics ; Electrical resistivity and conductivity ; Charge-carrier density ; Condensed matter physics ; Analytical Chemistry (journal) ; Chemistry ; Thermodynamics ; Electrical engineering ; Silicon ; Physics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties