jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Badriah Alamer | Arunachalam Sagadevan | Mohammad Bodiuzzaman | Kathiravan Murugesan | Salman Alsharif | Ren‐Wu Huang | Atanu Ghosh | M. Naveen | Chunwei Dong | Saidkhodzha Nematulloev | Jun Yin | Aleksander Shkurenko | Mutalifu Abulikemu | Xinglong Dong | Yu Han | Mohamed Eddaoudi | Magnus Rueping | Osman M. Bakr
Source: Journal of the American Chemical Society (article, 2024-05-30)
Field: Materials Science — Materials Chemistry

Planar Core and Macrocyclic Shell Stabilized Atomically Precise Copper Nanocluster Catalyst for Efficient Hydroboration of C–C Multiple Bond Atomically precise metal nanoclusters (NCs) have become an important class of catalysts due to their catalytic activity, high surface area, and tailored active sites. However, the design and development of bond-forming reaction catalysts based on copper NCs are still in their early stages. Herein, we report the synthesis of an atomically precise copper nanocluster with a planar core and unique shell, [Cu<sub>45</sub>(TBBT)<sub>29</sub>(TPP)<sub>4</sub>(C<sub>4</sub>H<sub>11</sub>N)<sub>2</sub>H<sub>14</sub>]<sup>2+</sup> (<b>Cu<sub>45</sub></b>) (TBBT: 4-<i>tert</i>-butylbenzenethiol; TPP: triphenylphosphine), in high yield via a one-pot reduction method. The resulting structurally well-defined <b>Cu<sub>45</sub></b> is a highly efficient catalyst for the hydroboration reaction of alkynes and alkenes. Mechanistic studies show that a single-electron oxidation of the in situ-formed ate complex enables the hydroboration via the formation of boryl-centered radicals under mild conditions. This work demonstrates the promise of tailored copper nanoclusters as catalysts for C-B heteroatom bond-forming reactions. The catalysts are compatible with a wide range of alkynes and alkenes and functional groups for producing hydroborated products. Chemistry ; Hydroboration ; Copper ; Planar ; Core (optical fiber) ; Catalysis ; Shell (structure) ; Nanotechnology ; Polymer chemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Asymmetric Hydrogenation and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Monika Chaudhary | Priyamvada Singh | Gajendra Singh | Brijesh Rathi
Source: ACS Omega (article, 2024-01-13)
Field: Materials Science — Materials Chemistry

Structural Features of Carbon Dots and Their Agricultural Potential Carbon dots (CDs) have drawn attention due to their enticing physical, chemical, and surface properties. Besides, good conductivity, low toxicity, environmental friendliness, simple synthetic routes, and comparable optical properties are advantageous features of CDs. Further, recently, CDs have been explored for biological systems, including plants. Among biological systems, only plants form the basis for sustainability and life on Earth. In this Review, we reviewed suitable properties and applications of CDs, such as promoting the growth of agricultural plants, disease resistance, stress tolerance, and target transportation. Summing up the available studies, we believe that the applications of CDs are yet to be explored significantly for innovation and technology-based agriculture. Sustainability ; Agriculture ; Nanotechnology ; Carbon fibers ; Environmental science ; Biochemical engineering ; Natural resource economics ; Computer science ; Materials science ; Engineering ; Ecology ; Biology Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications
Authors: Peng Gao | Davide Masato
Source: Micromachines (review, 2024-06-12)
Field: Materials Science — Biomaterials

The Effects of Nucleating Agents and Processing on the Crystallization and Mechanical Properties of Polylactic Acid: A Review Polylactic acid (PLA) is a biobased, biodegradable, non-toxic polymer widely considered for replacing traditional petroleum-based polymer materials. Being a semi-crystalline material, PLA has great potential in many fields, such as medical implants, drug delivery systems, etc. However, the slow crystallization rate of PLA limited the application and efficient fabrication of highly crystallized PLA products. This review paper investigated and summarized the influence of formulation, compounding, and processing on PLA's crystallization behaviors and mechanical performances. The paper reviewed the literature from different studies regarding the impact of these factors on critical crystallization parameters, such as the degree of crystallinity, crystallization rate, crystalline morphology, and mechanical properties, such as tensile strength, modulus, elongation, and impact resistance. Understanding the impact of the factors on crystallization and mechanical properties is critical for PLA processing technology innovations to meet the requirements of various applications of PLA. Polylactic acid ; Crystallization ; Crystallinity ; Materials science ; Ultimate tensile strength ; Compounding ; Crystallization of polymers ; Polymer ; Composite material ; Chemical engineering ; Engineering biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Bone Tissue Engineering Materials
Authors: Tao Hai | Ali Basem | Asˈad Alizadeh | Kamal Sharma | Dheyaa J. Jasim | Husam Rajab | Abdelkader Mabrouk | Lioua Kolsi | Wajdi Rajhi | Hamid Maleki | Narinderjit Singh Sawaran Singh
Source: Scientific Reports (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Integrating artificial neural networks, multi-objective metaheuristic optimization, and multi-criteria decision-making for improving MXene-based ionanofluids applicable in PV/T solar systems Optimization of thermophysical properties (TPPs) of MXene-based nanofluids is essential to increase the performance of hybrid solar photovoltaic and thermal (PV/T) systems. This study proposes a hybrid approach to optimize the TPPs of MXene-based Ionanofluids. The input variables are the MXene mass fraction (MF) and temperature. The optimization objectives include three TPPs: specific heat capacity (SHC), dynamic viscosity (DV), and thermal conductivity (TC). In the proposed hybrid approach, the powerful group method of data handling (GMDH)-type ANN technique is used to model TPPs in terms of input variables. The obtained models are integrated into the multi-objective particle swarm optimization (MOPSO) and multi-objective thermal exchange optimization (MOTEO) algorithms, forming a three-objective optimization problem. In the final step, the TOPSIS technique, one of the well-known multi-criteria decision-making (MCDM) approaches, is employed to identify the desirable Pareto points. Modeling results showed that the developed models for TC, DV, and SHC demonstrate a strong performance by R-values of 0.9984, 0.9985, and 0.9987, respectively. The outputs of MOPSO revealed that the Pareto points dispersed a broad range of MXene MFs (0-0.4%). However, the temperature of these optimal points was found to be constrained within a narrow range near the maximum value (75 °C). In scenarios where TC precedes other objectives, the TOPSIS method recommended utilizing an MF of over 0.2%. Alternatively, when DV holds greater importance, decision-makers can opt for an MF ranging from 0.15 to 0.17%. Also, when SHC becomes the primary concern, TOPSIS advised utilizing the base fluid without any MXene additive. Multi-objective optimization ; TOPSIS ; Particle swarm optimization ; Mathematical optimization ; Pareto principle ; Computer science ; Range (aeronautics) ; Photovoltaic system ; Artificial neural network ; Optimization problem ; Mathematics ; Materials science ; Artificial intelligence ; Engineering ; Operations research MXene and MAX Phase Materials ; Solar-Powered Water Purification Methods ; Membrane Separation Technologies
Authors: Minseok Choi | Junkyeong Park | Jehyeon Shin | Harit Keawmuang | Hongyoon Kim | Jooyeong Yun | Junhwa Seong | Junsuk Rho
Source: npj Nanophotonics (review, 2024-08-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Realization of high-performance optical metasurfaces over a large area: a review from a design perspective Abstract Remarkable advancements have been made in the design of optical metasurfaces in recent years, particularly in compact designs. However, for their practical integration into diverse optical systems, there is a pressing need for metasurfaces to transition toward larger areas without compromising their performance. From a design perspective, efforts in the design process must focus on reducing computational costs and enhancing performance in larger areas. In this review, we introduce diverse optical analyses applicable to wide areas, including the modification of boundary conditions, fast multipole methods, coupled mode theory, and neural network–based approaches. In addition, inverse design methods based on the adjoint method or deep learning, which are suitable for large-scale designs, are described. Numerous fast and accurate simulation methods make it possible to assess optical properties over large areas at a low cost, whereas diverse inverse design methods hold promise for high performance. By concurrently addressing both the essential aspects of designing large-area metasurfaces, we comprehensively discuss various approaches to develop metasurfaces with high performance over expansive regions. Finally, we outline additional challenges and prospects for realizing mass-produced high-performance metasurfaces, unlocking their full potential for optical applications. Realization (probability) ; Perspective (graphical) ; Computer science ; Systems engineering ; Engineering ; Electronic engineering ; Computer architecture ; Artificial intelligence ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Adam Shearer | Maziar Montazerian | Binghui Deng | Jessica J. Sly | John C. Mauro
Source: International Journal of Ceramic Engineering & Science (article, 2024-01-04)
Field: Materials Science — Ceramics and Composites

Zirconia‐containing glass‐ceramics: From nucleating agent to primary crystalline phase Abstract This article reviews promising studies on the design, manufacturing, microstructure, properties, and applications of glass‐ceramics containing ZrO 2 and relevant glass‐ceramic matrix composites. After the addition of ZrO 2 to a glass‐ceramic composition, it can persist in the residual glassy phase, facilitate nucleation, and/or precipitate as ZrO 2 or another zirconate crystalline phase. Also, ZrO 2 ‐reinforced or ZrO 2 ‐toughened glass‐ceramics can be designed as composites. In this article, the term “ZrO 2 ‐containing glass‐ceramics” encompasses all these scenarios in which ZrO 2 is present. Such glass‐ceramics offer a wide range of applications in modern industries, including but not limited to architecture, optics, dentistry, medicine, and energy. Since S. Donald Stookey's discovery of glass‐ceramics in the early 1950s, the most important scientific efforts reported in the literature are reviewed. ZrO 2 is commonly added to glass‐ceramics to promote nucleation. As a result, the role of ZrO 2 in structural modification of residual glass and stimulating the nucleation in glass‐ceramic is first discussed. ZrO 2 can also be designed into the main crystalline phase of glass‐ceramics, contributing achieving super high fracture toughness above 4 MPa·m 0.5 . Experimental and computational studies are reviewed in detail to elucidate how the transformation toughening and other mechanisms help to achieve such high values of fracture toughness. Sintered and glass‐ceramic matrix composites also show promise, where ZrO 2 contributes to improved stability and mechanical properties. Finally, we hope this article will provoke interest in glass‐ceramic materials in both the scientific and industrial communities so that their tremendous technological potential in developing, for example, tough, thermally stable, transparent, and biologically compatible materials can be realized more widely. Materials science ; Ceramic ; Nucleation ; Fracture toughness ; Composite material ; Microstructure ; Cubic zirconia ; Glass-ceramic ; Phase (matter) ; Toughness Advanced ceramic materials synthesis ; Glass properties and applications ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Negin Gooran | Kari Kopra
Source: International Journal of Molecular Sciences (article, 2024-02-01)
Field: Chemistry — Physical and Theoretical Chemistry

Fluorescence-Based Protein Stability Monitoring—A Review Proteins are large biomolecules with a specific structure that is composed of one or more long amino acid chains. Correct protein structures are directly linked to their correct function, and many environmental factors can have either positive or negative effects on this structure. Thus, there is a clear need for methods enabling the study of proteins, their correct folding, and components affecting protein stability. There is a significant number of label-free methods to study protein stability. In this review, we provide a general overview of these methods, but the main focus is on fluorescence-based low-instrument and -expertise-demand techniques. Different aspects related to thermal shift assays (TSAs), also called differential scanning fluorimetry (DSF) or ThermoFluor, are introduced and compared to isothermal chemical denaturation (ICD). Finally, we discuss the challenges and comparative aspects related to these methods, as well as future opportunities and assay development directions. Folding (DSP implementation) ; Protein stability ; Protein folding ; Biomolecule ; Fluorescence ; Chemistry ; Computational biology ; Biophysics ; Stability (learning theory) ; Biological system ; Nanotechnology ; Computer science ; Biochemical engineering ; Biochemistry ; Biology ; Materials science ; Physics ; Machine learning ; Engineering thermodynamics and calorimetric analyses ; Protein purification and stability ; Mass Spectrometry Techniques and Applications
Authors: Xeniya Terzapulo | Aiym Kassenova | Rostislav Bukasov
Source: International Journal of Molecular Sciences (article, 2024-02-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Immunoassays: Analytical and Clinical Performance, Challenges, and Perspectives of SERS Detection in Comparison with Fluorescent Spectroscopic Detection Immunoassays (IAs) with fluorescence-based detection are already well-established commercialized biosensing methods, such as enzyme-linked immunosorbent assay (ELISA) and lateral flow immunoassay (LFIA). Immunoassays with surface-enhanced Raman spectroscopy (SERS) detection have received significant attention from the research community for at least two decades, but so far they still lack a wide clinical commercial application. This review, unlike any other review that we have seen, performs a three-dimensional performance comparison of SERS IAs vs. fluorescence IAs. First, we compared the limit of detection (LOD) as a key performance parameter for 30 fluorescence and 30 SERS-based immunoassays reported in the literature. We also compared the clinical performances of a smaller number of available reports for SERS vs. fluorescence immunoassays (FIAs). We found that the median and geometric average LODs are about 1.5-2 orders of magnitude lower for SERS-based immunoassays in comparison to fluorescence-based immunoassays. For instance, the median LOD for SERS IA is 4.3 × 10<sup>-13</sup> M, whereas for FIA, it is 1.5 × 10<sup>-11</sup> M. However, there is no significant difference in average relative standard deviation (RSD)-both are about 5-6%. The analysis of sensitivity, selectivity, and accuracy reported for a limited number of the published clinical studies with SERS IA and FIA demonstrates an advantage of SERS IA over FIA, at least in terms of the median value for all three of those parameters. We discussed common and specific challenges to the performances of both SERS IA and FIA, while proposing some solutions to mitigate those challenges for both techniques. These challenges include non-specific protein binding, non-specific interactions in the immunoassays, sometimes insufficient reproducibility, relatively long assay times, photobleaching, etc. Overall, this review may be useful for a large number of researchers who would like to use immunoassays, but particularly for those who would like to make improvements and move forward in both SERS-based IAs and fluorescence-based IAs. Detection limit ; Fluorescence ; Immunoassay ; Chromatography ; Analyte ; Chemistry ; Relative standard deviation ; Surface-enhanced Raman spectroscopy ; Analytical Chemistry (journal) ; Nanotechnology ; Raman spectroscopy ; Materials science ; Medicine ; Optics ; Raman scattering ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Henry Webel | Lili Niu | Annelaura Bach Nielsen | Marie Locard‐Paulet | Matthias Mann | Lars Juhl Jensen | Simon Rasmussen
Source: Nature Communications (article, 2024-06-26)
Field: Chemistry — Spectroscopy

Imputation of label-free quantitative mass spectrometry-based proteomics data using self-supervised deep learning Imputation techniques provide means to replace missing measurements with a value and are used in almost all downstream analysis of mass spectrometry (MS) based proteomics data using label-free quantification (LFQ). Here we demonstrate how collaborative filtering, denoising autoencoders, and variational autoencoders can impute missing values in the context of LFQ at different levels. We applied our method, proteomics imputation modeling mass spectrometry (PIMMS), to an alcohol-related liver disease (ALD) cohort with blood plasma proteomics data available for 358 individuals. Removing 20 percent of the intensities we were able to recover 15 out of 17 significant abundant protein groups using PIMMS-VAE imputations. When analyzing the full dataset we identified 30 additional proteins (+13.2%) that were significantly differentially abundant across disease stages compared to no imputation and found that some of these were predictive of ALD progression in machine learning models. We, therefore, suggest the use of deep learning approaches for imputing missing values in MS-based proteomics on larger datasets and provide workflows for these. Imputation (statistics) ; Computer science ; Proteomics ; Mass spectrometry ; Computational biology ; Artificial intelligence ; Missing data ; Chromatography ; Machine learning ; Chemistry ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Machine Learning in Bioinformatics
Authors: Xiangyu Zhou | Xiaoyu Zhou | Longli Zhou | Ming Jia | Ying Xiong
Source: Foods (review, 2024-06-26)
Field: Materials Science — Materials Chemistry

Nanofillers in Novel Food Packaging Systems and Their Toxicity Issues <b>Background</b>: Environmental concerns about petroleum-based plastic packaging materials and the growing demand for food have inspired researchers and the food industry to develop food packaging with better food preservation and biodegradability. Nanocomposites consisting of nanofillers, and synthetic/biopolymers can be applied to improve the physiochemical and antimicrobial properties and sustainability of food packaging. <b>Scope and approach</b>: This review summarized the recent advances in nanofiller and their applications in improved food packaging systems (e.g., nanoclay, carbon nanotubes), active food packaging (e.g., silver nanoparticles (Ag NPs), zinc oxide nanoparticles (ZnO NPs)), intelligent food packaging, and degradable packaging (e.g., titanium dioxide nanoparticles (e.g., TiO<sub>2</sub> NPs)). Additionally, the migration processes and related assessment methods for nanofillers were considered, as well as the use of nanofillers to reduce migration. The potential cytotoxicity and ecotoxicity of nanofillers were also reviewed. <b>Key findings</b>: The incorporation of nanofillers may increase Young's modulus (YM) while decreasing the elongation at break (EAB) (y = -1.55x + 1.38, R<sup>2</sup> = 0.128, r = -0.358, <i>p</i> = 0.018) and decreasing the water vapor (WVP) and oxygen permeability (OP) (y = 0.30x - 0.57, R<sup>2</sup> = 0.039, r = 0.197, <i>p</i> = 0.065). Meanwhile, the addition of metal-based NPs could also extend the shelf-life of food products by lowering lipid oxidation by an average of approx. 350.74% and weight loss by approx. 28.39% during the longest storage period, and significantly increasing antibacterial efficacy against <i>S. aureus</i> compared to the neat polymer films (<i>p</i> = 0.034). Moreover, the migration process of nanofillers may be negligible but still requires further research. Additionally, the ecotoxicity of nanofillers is unclear, as the final distribution of nanocomposites in the environment is unknown. <b><i>Conclusions</i></b>: Nanotechnology helps to overcome the challenges associated with traditional packaging materials. Strong regulatory frameworks and safety standards are needed to ensure the appropriate use of nanocomposites. There is also a need to explore how to realize the economic and technical requirements for large-scale implementation of nanocomposite technologies. Food packaging ; Nanocomposite ; Materials science ; Active packaging ; Nanoparticle ; Food industry ; Ecotoxicity ; Nanotechnology ; Oxygen permeability ; Shelf life ; Chitosan ; Carbon nanotube ; Biodegradation ; Chemistry ; Food science ; Chemical engineering ; Organic chemistry ; Toxicity ; Oxygen Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Wenliang Li | Shuai Qi | Jiamei Yu
Source: Small (review, 2024-08-08)
Field: Chemistry — Inorganic Chemistry

Recent Advances of Carbon Capture in Metal–Organic Frameworks: A Comprehensive Review The excessive emission of greenhouse gases, which leads to global warming and alarms the world, has triggered a global campaign for carbon neutrality. Carbon capture and sequestration (CCS) technology has aroused wide research interest as a versatile emission mitigation technology. Metal-organic frameworks (MOFs), as a new class of high-performance adsorbents, hold great potential for CO<sub>2</sub> capture from large point sources and ambient air due to their ultra-high specific surface area as well as pore structure. In recent years, MOFs have made great progress in the field of CO<sub>2</sub> capture and separation, and have published a number of important results, which have greatly promoted the development of MOF materials for practical carbon capture applications. This review summarizes the most recent advanced research on MOF materials for carbon capture in various application scenarios over the past six years. The strategies for enhancing CO<sub>2</sub> selective adsorption and separation of MOFs are described in detail, along with the development of MOF-based composites. Moreover, this review also systematically summarizes the highly concerned issues of MOF materials in practical applications of carbon capture. Finally, future research on CO<sub>2</sub> capture by MOF materials is prospected. Metal-organic framework ; Greenhouse gas ; Nanotechnology ; Carbon capture and storage (timeline) ; Carbon fibers ; Environmental science ; Carbon sequestration ; Materials science ; Adsorption ; Climate change ; Carbon dioxide ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport