jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ziyuan Li | N. Birbilis
Source: npj Computational Materials (article, 2024-05-28)
Field: Materials Science — Materials Chemistry

NSGAN: a non-dominant sorting optimisation-based generative adversarial design framework for alloy discovery Abstract The design and discovery of new materials is fundamental to advancing scientific and technological innovation. The recent emergence of the materials genome concept holds great promise in revolutionising materials science by enabling the systematic utilisation of data for efficient prediction and optimisation of ‘superior’ materials. However, the materials genome approach can be stymied by the vast complexity of design spaces, which often demand substantial computational resources and sophisticated data processing capabilities. To address these challenges, this work introduces a generative design framework called the non-dominant sorting optimisation-based generative adversarial networks (NSGAN). Capitalising on the synergies of genetic algorithms (GA) and generative adversarial networks (GANs), NSGAN provides a robust and efficient approach for tackling high-dimensional multi-objective optimisation design problems. To validate the efficacy of the proposed framework, we applied the model to a comprehensive dataset of aluminium alloys. Additionally, an online tool was created as a supplementary resource, offering a brief introduction to this innovative method for the wider scientific community. This study explores the potential of a predictive and data-driven approach in material design, indicating a promising pathway for widespread applications in the field of materials science. Generative grammar ; Sorting ; Adversarial system ; Computer science ; Artificial intelligence ; Algorithm Machine Learning in Materials Science ; Welding Techniques and Residual Stresses ; Additive Manufacturing Materials and Processes
Authors: Nayereh S. Tadayoni | Mohammad Dinari | Aleena Roy | Mahmood Karimi Abdolmaleki
Source: Polymers (article, 2024-05-30)
Field: Materials Science — Materials Chemistry

Recent Advances in Porous Bio-Polymer Composites for the Remediation of Organic Pollutants The increasing awareness of the importance of a clean and sustainable environment, coupled with the rapid growth of both population and technology, has instilled in people a strong inclination to address the issue of wastewater treatment. This global concern has prompted individuals to prioritize the proper management and purification of wastewater. Organic pollutants are very persistent and due to their destructive effects, it is necessary to remove them from wastewater. In the last decade, porous organic polymers (POPs) have garnered interest among researchers due to their effectiveness in removing various types of pollutants. Porous biopolymers seem to be suitable candidates among POPs. Sustainable consumption and environmental protection, as well as reducing the consumption of toxic chemicals, are the advantages of using biopolymers in the preparation of effective composites to remove pollutants. Composites containing porous biopolymers, like other POPs, can remove various pollutants through absorption, membrane filtration, or oxidative and photocatalytic effects. Although composites based on porous biopolymers shown relatively good performance in removing pollutants, their insufficient strength limits their performance. On the other hand, in comparison with other POPs, including covalent organic frameworks, they have weaker performance. Therefore, porous organic biopolymers are generally used in composites with other compounds. Therefore, it seems necessary to research the performance of these composites and investigate the reasons for using composite components. This review exhaustively investigates the recent progress in the use of composites containing porous biopolymers in the removal of organic pollutants in the form of adsorbents, membranes, catalysts, etc. Information regarding the mechanism, composite functionality, and the reasons for using each component in the construction of composites are discussed. The following provides a vision of future opportunities for the preparation of porous composites from biopolymers. Pollutant ; Porosity ; Materials science ; Wastewater ; Environmental remediation ; Composite number ; Polymer ; Waste management ; Composite material ; Environmental science ; Contamination ; Chemistry ; Environmental engineering ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Hagar Shendy Bahlol | Jiawen Li | Jiamin Deng | Mohamed F. Foda | Heyou Han
Source: Nanomaterials (review, 2024-10-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Progress in Nanomaterial-Based Surface-Enhanced Raman Spectroscopy for Food Safety Detection Food safety has recently become a widespread concern among consumers. Surface-enhanced Raman scattering (SERS) is a rapidly developing novel spectroscopic analysis technique with high sensitivity, an ability to provide molecular fingerprint spectra, and resistance to photobleaching, offering broad application prospects in rapid trace detection. With the interdisciplinary development of nanomaterials and biotechnology, the detection performance of SERS biosensors has improved significantly. This review describes the advantages of nanomaterial-based SERS detection technology and SERS's latest applications in the detection of biological and chemical contaminants, the identification of foodborne pathogens, the authentication and quality control of food, and the safety assessment of food packaging materials. Finally, the challenges and prospects of constructing and applying nanomaterial-based SERS sensing platforms in the field of food safety detection are discussed with the aim of early detection and ultimate control of foodborne diseases. Nanomaterials ; Raman spectroscopy ; Food safety ; Surface-enhanced Raman spectroscopy ; Nanotechnology ; Materials science ; Chemistry ; Raman scattering ; Optics ; Physics ; Food science Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Zisheng Zhang | Winston Gee | Robert H. Lavroff | Anastassia N. Alexandrova
Source: Physical Chemistry Chemical Physics (article, 2024-12-09)
Field: Chemistry — Inorganic Chemistry

GOCIA: a grand canonical global optimizer for clusters, interfaces, and adsorbates Restructuring of surfaces and interfaces plays a key role in the activation and/or deactivation of a wide spectrum of heterogeneous catalysts and functional materials. The statistical ensemble representation can provide unique atomistic insights into this fluxional and metastable realm, but constructing the ensemble is very challenging, especially for the systems with off-stoichiometric reconstruction and varying coverage of mixed adsorbates. Here, we report GOCIA, a versatile global optimizer for exploring the chemical space of these systems. It features the grand canonical genetic algorithm (GCGA), which bases the target function on the grand potential and evolves across the compositional space, as well as many useful functionalities, with implementation details explained. GOCIA has been applied to various systems in catalysis, from clusters to surfaces and from thermal to electrocatalysis. Computer science ; Chemical physics ; Statistical physics ; Chemistry ; Physics Zeolite Catalysis and Synthesis
Authors: Jamal Abdul Nasir | Andrew M. Beale | C. Richard A. Catlow
Source: Chemical Society Reviews (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Understanding deNO<sub><i>x</i></sub> mechanisms in transition metal exchanged zeolites Transition-metal-containing zeolites have wide-ranging applications in several catalytic processes including the selective catalytic reduction (SCR) of NO<sub><i>x</i></sub> species. To understand how transition metal ions (TMIs) can effect NO<sub><i>x</i></sub> reduction chemistry, both structural and mechanistic aspects at the atomic level are needed. In this review, we discuss the coordination chemistry of TMIs and their mobility within the zeolite framework, the reactivity of active sites, and the mechanisms and intermediates in the NH<sub>3</sub>-SCR reaction. We emphasise the key relationship between TMI coordination and structure and mechanism and discuss approaches to enhancing catalytic activity <i>via</i> structural modifications. Transition metal ; Catalysis ; Selective catalytic reduction ; Chemistry ; Metal ; Nanotechnology ; Inorganic chemistry ; Materials science ; Organic chemistry Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Xuanlin Lu | Zhi Yang | Jian Zhang | Xin Zhao | Jiaxuan Chen | Wen Liu | Yicheng Zhao | Yongdan Li
Source: Journal of Power Sources (article, 2024-02-20)
Field: Materials Science — Materials Chemistry

A cobalt-free Pr6O11–BaCe0.2Fe0.8O3-δ composite cathode for protonic ceramic fuel cells with promising oxygen reduction activity and hydration ability Cathode ; Materials science ; Oxygen ; Cobalt ; Polarization (electrochemistry) ; Composite number ; Conductivity ; Ceramic ; Chemical engineering ; Composite material ; Chemistry ; Metallurgy ; Physical chemistry ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Yusi Peng | Lili Yang | Yanyan Li | Weida Zhang | Meimei Xu | Chenglong Lin | Jianjun Liu | Zhengren Huang | Yong Yang
Source: JACS Au (article, 2024-01-17)
Field: Materials Science — Materials Chemistry

Design of MXene-Based Multiporous Nanosheet Stacking Structures Integrating Multiple Synergistic SERS Enhancements for Ultrasensitive Detection of Chloramphenicol Motivated by the desire for more sensitivity and stable surface-enhanced Raman scattering (SERS) substrates to trace detect chloramphenicol due to its high toxicity and ubiquity, MXene has attracted increasing attention and is encountering the high-priority task of further observably improving detection sensitivity. Herein, a universal SERS optimization strategy that incorporates NH<sub>4</sub>VO<sub>3</sub> to induce few-layer MXenes assembling into multiporous nanosheet stacking structures was innovatively proposed. The synthesized Nb<sub>2</sub>C-based multiporous nanosheet stacking structure can achieve a low limit of detection of 10<sup>-10</sup> M and a high enhancement factor of 2.6 × 10<sup>9</sup> for MeB molecules, whose detection sensitivity is improved by 3 orders of magnitude relative to few-layer Nb<sub>2</sub>C MXenes. Such remarkably enhanced SERS sensitivity mainly originates from the multiple synergistic contributions of the developed physical adsorption, the chemical enhancement, and the conspicuously improved electromagnetic enhancement arising from the intersecting MXenes. Furthermore, the improved SERS sensitivity endows Nb<sub>2</sub>C-based multiporous structures with the capability to achieve ultrasensitive detection of chloramphenicol with a wide linear range from 100 μg/mL to 1 ng/mL. We believe it is of great significance in conspicuously developing the SERS sensitivity of other MXenes with surficial negative charges and has a great promising perspective for the trace detection of other antibiotics in microsystems. Nanosheet ; Stacking ; Chloramphenicol ; Materials science ; Nanotechnology ; Chemistry ; Biochemistry ; Organic chemistry ; Antibiotics MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; Dendrimers and Hyperbranched Polymers
Authors: Karel Tesař | Jitka Luňáčková | Michal Jex | Margit Žaloudková | Radka Vrbová | Martin Bartoš | Pavel Klein | Lucie Vištějnová | J Dušková | Eva Filová | Zbyněk Sucharda | Michaela Steinerová | Stanislav Habr | K. Balík | Akash Singh
Source: Journal of Magnesium and Alloys (article, 2024-06-01)
Field: Materials Science — Biomaterials

In vivo and in vitro study of resorbable magnesium wires for medical implants: Mg purity, surface quality, Zn alloying and polymer coating Magnesium is an excellent material in terms of biocompatibility and its corrosion products can serve as an active source for new bone formation. However, localized corrosion and H2 generation limit the potential of Mg-based implants. Utilizing low-alloyed Mg-Zn wires can strongly reduce problems with large H2 bubbles and improve the mechanical properties considerably while maintaining excellent long-term biocompatibility. Acidic pickling and a polymer coating can be effectively used to lower the rate of in vivo degradation. In this work, microstructural, mechanical, and in vitro characterization of 250 µm and 300 µm extruded wires made from ultra-pure Mg, commercially pure Mg, Mg-0.15Zn, Mg-0.4Zn and Mg-1Zn was performed. Additionally, Mg-0.4Zn wires together with a variant coated with a copolymer of l-lactide and ε-caprolactone were tested in vivo on artificially damaged Wistar rat femurs. Based on the observed Mg-induced osteogenesis, polymer-coated Mg wires with a small addition of Zn are a perspective material for bone-support applications, such as cerclage and fixation wires. Materials science ; Biocompatibility ; Magnesium ; Corrosion ; Pickling ; Polymer ; Coating ; Composite material ; Chemical engineering ; Metallurgy Magnesium Alloys: Properties and Applications ; Hydrogen Storage and Materials ; Aluminum Alloys Composites Properties
Authors: Xiaoxuan Xu | Yimei Zuo | Shu Chen | Amir Hatami | Hui Gu
Source: Biosensors (article, 2024-02-26)
Field: Chemistry — Electrochemistry

Advancements in Brain Research: The In Vivo/In Vitro Electrochemical Detection of Neurochemicals Neurochemicals, crucial for nervous system function, influence vital bodily processes and their fluctuations are linked to neurodegenerative diseases and mental health conditions. Monitoring these compounds is pivotal, yet the intricate nature of the central nervous system poses challenges. Researchers have devised methods, notably electrochemical sensing with micro-nanoscale electrodes, offering high-resolution monitoring despite low concentrations and rapid changes. Implantable sensors enable precise detection in brain tissues with minimal damage, while microdialysis-coupled platforms allow in vivo sampling and subsequent in vitro analysis, addressing the selectivity issues seen in other methods. While lacking temporal resolution, techniques like HPLC and CE complement electrochemical sensing's selectivity, particularly for structurally similar neurochemicals. This review covers essential neurochemicals and explores miniaturized electrochemical sensors for brain analysis, emphasizing microdialysis integration. It discusses the pros and cons of these techniques, forecasting electrochemical sensing's future in neuroscience research. Overall, this comprehensive review outlines the evolution, strengths, and potential applications of electrochemical sensing in the study of neurochemicals, offering insights into future advancements in the field. Neuroscience ; Microdialysis ; Computer science ; Nanotechnology ; Biochemical engineering ; In vivo ; Brain function ; Central nervous system ; Materials science ; Psychology ; Biology ; Biotechnology Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Zahra Saadatidizaji | Negin Sohrabi | Réza Mohammadi
Source: Scientific Reports (article, 2024-05-04)
Field: Chemistry — Analytical Chemistry

Development of a simple polymer-based sensor for detection of the Pirimicarb pesticide In this study, a sensitive and selective fluorescent chemosensor was developed for the determination of pirimicarb pesticide by adopting the surface molecular imprinting approach. The magnetic molecularly imprinted polymer (MIP) nanocomposite was prepared using pirimicarb as the template molecule, CuFe<sub>2</sub>O<sub>4</sub> nanoparticles, and graphene quantum dots as a fluorophore (MIP-CuFe<sub>2</sub>O<sub>4</sub>/GQDs). It was then characterized using X-ray diffraction (XRD) technique, Fourier transforms infrared (FT-IR) spectroscopy, scanning electron microscope (SEM), and transmission electron microscopy (TEM). The response surface methodology (RSM) was also employed to optimize and estimate the effective parameters of pirimicarb adsorption by this polymer. According to the experimental results, the average particle size and imprinting factor (IF) of this polymer are 53.61 nm and 2.48, respectively. Moreover, this polymer has an excellent ability to adsorb pirimicarb with a removal percentage of 99.92 at pH = 7.54, initial pirimicarb concentration = 10.17 mg/L, polymer dosage = 840 mg/L, and contact time = 6.15 min. The detection of pirimicarb was performed by fluorescence spectroscopy at a concentration range of 0-50 mg/L, and a sensitivity of 15.808 a.u/mg and a limit of detection of 1.79 mg/L were obtained. Real samples with RSD less than 2 were measured using this chemosensor. Besides, the proposed chemosensor demonstrated remarkable selectivity by checking some other insecticides with similar and different molecular structures to pirimicarb, such as diazinon, deltamethrin, and chlorpyrifos. Pirimicarb ; Molecularly imprinted polymer ; Polymer ; Detection limit ; Materials science ; Fourier transform infrared spectroscopy ; Scanning electron microscope ; Adsorption ; Molecular imprinting ; Chemistry ; Analytical Chemistry (journal) ; Nuclear chemistry ; Chromatography ; Selectivity ; Chemical engineering ; Pesticide ; Organic chemistry Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Antibiotics Pharmacokinetics and Efficacy
Authors: Hind A. AL Salihi | Raghad R. Mahdi | Ahmed A. Al‐Amiery | Waleed Khalid Al‐Azzawi | Abdul Amir H. Kadhum
Source: Starch - Stärke (review, 2024-02-06)
Field: Materials Science — Materials Chemistry

Exploring the Efficacy of Polysaccharides as Green Corrosion Inhibitors: A Comprehensive Review Abstract Corrosion threatens materials in diverse industries, necessitating sustainable corrosion inhibitors. Polysaccharides, abundant natural polymers, emerge as eco‐friendly corrosion inhibitors. This review explores polysaccharides' efficacy, mechanisms, and applications. It introduces the significance of corrosion and the vital role of inhibitors, positioning polysaccharides as promising green solutions. The exploration covers polysaccharide diversity, sources, and eco‐friendly attributes. Corrosion mechanisms are detailed, setting the stage for understanding inhibition strategies. Polysaccharides, with unique adsorption and film‐forming properties, are effective inhibitors, elucidated through electrochemical studies. Influential factors like pH, temperature, and concentration effects, along with practical applicability considerations, are examined. Real‐world implementations across industries underscore polysaccharides' versatility, often surpassing traditional inhibitors. Despite challenges, this review outlines their promising role, addressing concerns and proposing future directions. Polysaccharides emerge as eco‐friendly alternatives, illuminating inhibitive properties, mechanisms, and practical applications, guiding continued research for sustainable corrosion prevention. Corrosion ; Polysaccharide ; Biochemical engineering ; Environmentally friendly ; Nanotechnology ; Materials science ; Chemistry ; Engineering ; Biology ; Metallurgy ; Ecology ; Organic chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Magnesium Oxide Properties and Applications
Authors: Hongjuan Chen | Zilong Tang | Yewen Yang | Yuanqiang Hao | Wansong Chen
Source: Molecules (article, 2024-05-27)
Field: Materials Science — Materials Chemistry

Recent Advances in Photoswitchable Fluorescent and Colorimetric Probes In recent years, significant advancements have been made in the research of photoswitchable probes. These probes undergo reversible structural and electronic changes upon light exposure, thus exhibiting vast potential in molecular detection, biological imaging, material science, and information storage. Through precisely engineered molecular structures, the photoswitchable probes can toggle between "on" and "off" states at specific wavelengths, enabling highly sensitive and selective detection of targeted analytes. This review systematically presents photoswitchable fluorescent and colorimetric probes built on various molecular photoswitches, primarily focusing on the types involving photoswitching in their detection and/or signal response processes. It begins with an analysis of various molecular photoswitches, including their photophysical properties, photoisomerization and photochromic mechanisms, and fundamental design concepts for constructing photoswitchable probes. The article then elaborates on the applications of these probes in detecting diverse targets, including cations, anions, small molecules, and biomacromolecules. Finally, it offers perspectives on the current state and future development of photoswitchable probes. This review aims to provide a clear introduction for researchers in the field and guidance for the design and application of new, efficient fluorescent and colorimetric probes. Photochromism ; Nanotechnology ; Photoisomerization ; Fluorescence ; Photoswitch ; Molecular switch ; Chemistry ; Materials science ; Molecule ; Photochemistry ; Physics ; Optics ; Isomerization Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques