jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Meihong Wu | Hui He
Source: Food Materials Research (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Recent advances on surface enhanced Raman spectroscopy in safety assessment and quality control of meat and meat products With the continuous development of spectroscopy technology, surface enhanced Raman spectroscopy (SERS) has been widely used as a fast and sensitive analysis method for the qualitative and quantitative analysis of trace analytes in foods. At present, SERS has been widely used in various fields such as food safety, materials, and biomedicine. However, the advances of SERS in meat safety and quality detection have not been summarized. In this review, the development history and detection principles of SERS are introduced and the advantages and potential of SERS application in the field of meat safety and quality detection evaluated. Then, two classical SERS detection modes were compared, namely labeled detection and label-free detection, in terms of the advantages, disadvantages, and application scopes. Furthermore, the specific applications of SERS in detecting bacteria, viruses, veterinary drug residues, food additives, illegal additives, and biotoxins in meat and meat products were presented. In addition, the development of SERS in meat adulteration and freshness identification are summarized. The prospects of the future development of SERS in meat safety and quality assessment will likely involve multiple method integrations, new material development, and artificial intelligence. It is expected that this review will not only provide a comprehensive summary and exploration of SERS in meat safety and quality assessment but also shed light on the future innovation and continued development of SERS in the food and meat industry. Quality (philosophy) ; Raman spectroscopy ; Quality assessment ; Food science ; Materials science ; Business ; Chemistry ; Engineering ; Physics ; Reliability engineering ; Evaluation methods ; Optics Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Alberto Castellano-Soria | Rosalía López‐Méndez | A. Espinosa | Cecilia Granados‐Miralles | M. Varela | Pilar Marín | E. Navarro | Jesús López‐Sánchez
Source: Materials Today Chemistry (article, 2024-06-05)
Field: Materials Science — Biomaterials

Modulating the magnetic properties of Fe3C/C encapsulated core/shell nanoparticles for potential prospects in biomedicine In the pursuit of alternative and less invasive medical treatments, magnetic nanoparticles (NPs) have gained significant relevance. Iron carbides NPs stand out for their higher saturation magnetizations compared to iron oxides, while maintaining a suitable biocompatibility. In this work, high control is achieved over the composition and morphology of Fe 3 C/C encapsulated core/shell nanoparticles through fine-tuning of the sol-gel synthesis parameters. Specifically, the impact of decreasing each surfactant concentration added, n t , the same both for oleylamine (ON) and oleic acid (OA), has been explored. A minimum value for such parameter denoted by n t,min. was required to produce pure Fe 3 C@C NP-composites. For n t < 4 mmol, some minor α-Fe impurities arise, and the effective carburization becomes unstable due to insufficient carbon. The magnetic properties of the materials prepared were optimized by reducing the excess carbon from surfactants, resulting in saturation magnetization values of 86 emu/g. (for pure Fe 3 C at n t = 5 mmol) and 102 emu/g (for Fe 3 C and <2 % w.t. of α-Fe impurity at n t = 4 mmol). In view of this, several cytotoxicity studies for different Fe 3 C@C samples were conducted, exhibiting excellent biocompatibility in cell-based assays, which could lead to potential application at the forefront of biomedical fields. • Highly magnetic Fe 3 C/C core/shell nanoparticles obtained by a novel sol-gel approach. • Surfactant limits for magnetic optimization for pure Fe 3 C/C nanoparticles. • High biocompatibility of Fe 3 C/C nanoparticles with potentiality in bio-plications. Biocompatibility ; Oleylamine ; Materials science ; Impurity ; Nanoparticle ; Chemical engineering ; Carbide ; Saturation (graph theory) ; Nanotechnology ; Pulmonary surfactant ; Carbon fibers ; Metallurgy ; Chemistry ; Composite material ; Organic chemistry Nanoparticle-Based Drug Delivery ; Magnetic Properties and Synthesis of Ferrites ; Magnetic properties of thin films
Authors: D. Nolasco-Altamirano | C. S. Romero-Nuñez | A. Alonso-Sotolongoza | J.F. Benavente | Ricardo García‐Salcedo | Olivia Amanda García‐Garduño | J. Zárate‐Medina | V. Correcher | T. Rivera Montalvo
Source: arXiv (Cornell University) (preprint, 2024-06-03)
Field: Materials Science — Materials Chemistry

Kinetic Parameters analysis of GdAlO$_3$ based on thermoluminescent phenomenon {We herein report on the calculation of thermoluminescence (TL) kinetic parameters determined from the TL emission of synthetic GdAlO3 (GAO) phosphors prepared by the co-precipitation method. The sample, characterized by means of X-ray diffraction with an orthorhombic phase structure (space group Pnma (62), shows complex glow curves consisting of at least four groups of components peaked at 100, 140, 240, and 290 °C where the two lower overlapped temperature peaks are difficult to identify using the $T_M-T_{stop}$. The coexistence of a continuum in the trap distribution (linked to the lower temperature peaks) and a discrete trap system (associated with the components at temperatures higher than 200 °C) can be distinguished. The estimation of the TL kinetic parameters is performed using GlowFit, TLAnal, the spreadsheet Origin, Computing Glow Curve Deconvolution (CGCD), and various heating rate (VHR) methods. However, only CGCD appears as the suitable technique for such purpose since it provides information on the TL physical process supported by mathematical models based on a linear combination of functions related to the First Order Kinetic approach. Phenomenon ; Thermoluminescence ; Physics ; Nuclear physics ; Quantum mechanics ; Irradiation Luminescence Properties of Advanced Materials ; Catalytic Processes in Materials Science ; Pigment Synthesis and Properties
Authors: Chenglong Qiu | Jianfa Chen | Feicheng Huan | Shengwei Deng | Zihao Yao | Shibin Wang | Jianguo Wang
Source: ACS Omega (article, 2024-07-15)
Field: Materials Science — Materials Chemistry

Curing and Cross-Linking Processes in the Poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran/Toluene Diisocyanate/Trimethylolpropane System: A Density Functional Theory and Accelerated ReaxFF Molecular Dynamics Investigation The physical and chemical properties of solid propellant are influenced by the composition and structure of the binder, with its network structure being formed through curing and cross-linking reactions. Therefore, understanding the mechanisms of these reactions is crucial. In this study, we investigated the curing and cross-linking mechanisms of poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT), toluene diisocyanate (TDI), and trimethylolpropane (TMP) using a combination of density functional theory (DFT) calculations and accelerated ReaxFF molecular dynamics (MD) simulations. DFT calculations revealed that the steric effect of the -CH<sub>3</sub> group in TDI exerts a significant influence on the curing reaction between TDI and PBT. Additionally, in the cross-linking process, the energy barrier for TDI reacting with TMP was found to be much lower than that for TDI reacting with the PBT-TDI intermediate. Subsequently, we conducted competing reaction processes of TMP/TDI-PBT-TDI cross-linking and TDI-PBT-TDI self-cross-linking using accelerated MD simulations within the fitted ReaxFF framework. The results showed that the successful frequency of TMP/TDI-PBT-TDI cross-linking was substantially higher than that of TDI-PBT-TDI self-cross-linking, consistent with the energy barrier results from DFT calculations. These findings deepen our understanding of the curing and cross-linking mechanisms of the PBT system, providing valuable insights for the optimization and design of solid propellants. Oxetane ; Trimethylolpropane ; Toluene ; Polymer chemistry ; Tetrahydrofuran ; Curing (chemistry) ; Molecular dynamics ; Toluene diisocyanate ; Materials science ; Chemistry ; Organic chemistry ; Computational chemistry ; Polyurethane Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Chemical Reactions and Mechanisms
Authors: S. Natchathra | G. Indramahalakshmi | B. Kavitha
Source: Water Science & Technology (article, 2024-11-06)
Field: Materials Science — Materials Chemistry

Phytomediated synthesis of WO3 nanoparticles using <i>Solanum lycopersicum</i> fruit extract for enhanced photocatalytic activity of 2,4-dichlorophenol In the present study, bio-citric acid/tungsten oxide (WO<sub>3</sub>) (BCAWO) nanoparticles (NPs) were prepared by using <i>Solanum lycopersicum</i> fruit extract as a reducing as well as a capping agent. The photocatalysts were characterized by UV-vis diffuse reﬂectance spectroscopy, powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectrometry (EDS), high-resolution transmission electron microscopy, and photoluminescence spectroscopy techniques. Diffraction peaks in the XRD spectrum were identified as the crystal planes of crystalline tungsten oxide. The BCAWO had an average size of 23.14 nm. For W-O bonds, the Fourier transform infrared spectrum displays the vibrational peak at 671.23 cm<sup>-1</sup>. A prominent absorption band was observed at 268 nm, indicating the 1.2 eV bandgap. Under xenon (Xe) lamp irradiation, the synthesized BCAWO nanoparticles showed notable photocatalytic degradation of 2,4-dichlorophenol (2,4-DCP), with a degradation rate of 96%. With BCAWO concentrations of 2.5 g/L, pH of 4, reaction period of 180 min, and 2,4 DCP concentration of 10 mg/L, the degradation of 2,4-DCP had the highest efficacy, 96%. The degradation of phenols in wastewater may be facilitated by using the green WO<sub>3</sub> nanoparticles as a photocatalyst, according to the results. Solanum ; Nanoparticle ; 2,4-Dichlorophenol ; Photocatalysis ; Chemical engineering ; Chemistry ; Materials science ; Nuclear chemistry ; Nanotechnology ; Horticulture ; Biology ; Biochemistry ; Catalysis ; Engineering ; Paleontology Advanced Nanomaterials in Catalysis ; TiO2 Photocatalysis and Solar Cells ; Advanced Photocatalysis Techniques
Authors: Atta Ul Haq | Marius Buerkle | Bruno Alessi | Vladimír Švrček | Paul Maguire | Davide Mariotti
Source: Nanoscale Horizons (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Cluster-doping in silicon nanocrystals Creating tin-alloyed silicon nanocrystals with tailored bandgap values is a significant challenge, primarily because a substantial concentration of tin is essential to observe useful changes in the electronic structure. However, high concentration of Sn leads to instability of the silicon-tin nanocrystals. This work introduces a completely new approach to doping and the modification of the electronic structure of nanoparticles by incorporating few-atom clusters in nanocrystals, deviating from isolated atom doping or attempting alloying. This approach is exemplified <i>via</i> a combined theoretical and experimental study on tin (Sn) 'cluster-doping' of silicon (Si) nanocrystals, motivated by the opportunities offered by the Si-Sn system with tailored band energy. First-principles modelling predicts two noteworthy outcomes: a considerably smaller bandgap of these nanocrystals even with a modest concentration of tin compared to an equivalent-sized pure silicon nanocrystal and an unexpected decrease in the bandgap of nanocrystals as the diameter of nanocrystals increases, contrary to the typical quantum confined behaviour. Experimental verification using atmospheric pressure microplasma synthesis confirms the stability of these nanocrystals under ambient conditions. The plasma-synthesised nanocrystals exhibited the predicted atypical size-dependent behaviour of the bandgap, which ranged from 1.6 eV for 1.4 nm mean diameter particles to 2.4 eV for 2.2 nm mean diameter particles. Cluster (spacecraft) ; Doping ; Nanocrystal ; Materials science ; Silicon ; Nanotechnology ; Optoelectronics ; Computer science ; Computer network Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Manuel Längle | Barbara Maria Mayer | Jacob Madsen | Diana Propst | Arixin Bo | Clara Kofler | Vinzent Hana | Clemens Mangler | Toma Susi | Jani Kotakoski
Source: arXiv (Cornell University) (preprint, 2024-04-10)
Field: Materials Science — Materials Chemistry

Defect-engineering hexagonal boron nitride using low-energy Ar+ irradiation Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is associated with point defects, so far no conclusive correlation between the spectra and specific defects has been demonstrated. Here, we prepare atomically clean suspended hBN samples and subject them to low-energy ion irradiation. The samples are characterized before and after irradiation via automated scanning transmission electron microscopy imaging to assess the defect concentrations and distributions. We find an intrinsic defect concentration of ca. 0.03/nm2 (with ca. 55% boron and 8% nitrogen single vacancies, 20% double vacancies and 16% more complex vacancy structures). To be able to differentiate between these and irradiation-induced defects, we create a significantly higher (but still moderate) concentration of defects with the ions (0.30/nm2), and now find ca. 55% boron and 12% nitrogen single vacancies, 14% double vacancies, and 18% more complex vacancy structures. The results demonstrate that already the simplest irradiation provides selectivity for the defect types, and open the way for future experiments to explore changing the selectivity by modifying the irradiation parameters. Hexagonal boron nitride ; Irradiation ; Materials science ; Boron nitride ; Boron ; Hexagonal crystal system ; Nitride ; Low energy ; Radiochemistry ; Chemical engineering ; Nanotechnology ; Crystallography ; Chemistry ; Engineering ; Atomic physics ; Physics ; Nuclear physics ; Graphene ; Organic chemistry Diamond and Carbon-based Materials Research ; Boron and Carbon Nanomaterials Research ; Graphene research and applications
Authors: Jose Martinez-Trespalacios | Daniel E. Polo-Herrera | Tamara Félix-Massa | Samuel P. Hernández‐Rivera | Joaquín Hernández‐Fernández | Fredy Colpas‐Castillo | John R. Castro-Suárez
Source: Molecules (article, 2024-07-28)
Field: Chemistry — Analytical Chemistry

QCL Infrared Spectroscopy Combined with Machine Learning as a Useful Tool for Classifying Acetaminophen Tablets by Brand The development of new methods of identification of active pharmaceutical ingredients (API) is a subject of paramount importance for research centers, the pharmaceutical industry, and law enforcement agencies. Here, a system for identifying and classifying pharmaceutical tablets containing acetaminophen (AAP) by brand has been developed. In total, 15 tablets of 11 brands for a total of 165 samples were analyzed. Mid-infrared vibrational spectroscopy with multivariate analysis was employed. Quantum cascade lasers (QCLs) were used as mid-infrared sources. IR spectra in the spectral range 980-1600 cm<sup>-1</sup> were recorded. Five different classification methods were used. First, a spectral search through correlation indices. Second, machine learning algorithms such as principal component analysis (PCA), support vector classification (SVC), decision tree classifier (DTC), and artificial neural network (ANN) were employed to classify tablets by brands. SNV and first derivative were used as preprocessing to improve the spectral information. Precision, recall, specificity, F1-score, and accuracy were used as criteria to evaluate the best SVC, DEE, and ANN classification models obtained. The IR spectra of the tablets show characteristic vibrational signals of AAP and other APIs present. Spectral classification by spectral search and PCA showed limitations in differentiating between brands, particularly for tablets containing AAP as the only API. Machine learning models, specifically SVC, achieved high accuracy in classifying AAP tablets according to their brand, even for brands containing only AAP. Infrared spectroscopy ; Acetaminophen ; Spectroscopy ; Quantum cascade laser ; Materials science ; Chemistry ; Chromatography ; Cascade ; Medicine ; Physics ; Pharmacology ; Organic chemistry Spectroscopy and Chemometric Analyses ; Analytical Chemistry and Chromatography ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Shobhna Singh | Jerome Lloyd | Felix Flicker
Source: Physical Review X (article, 2024-07-10)
Field: Materials Science — Materials Chemistry

Hamiltonian Cycles on Ammann-Beenker Tilings We provide a simple algorithm for constructing Hamiltonian graph cycles (visiting every vertex exactly once) on a set of arbitrarily large finite subgraphs of aperiodic two-dimensional Ammann-Beenker (AB) tilings. Using this result, and the discrete scale symmetry of AB tilings, we find exact solutions to a range of other problems which lie in the complexity class NP-complete for general graphs. These include the equal-weight traveling salesperson problem, providing, for example, the most efficient route a scanning tunneling microscope tip could take to image the atoms of physical quasicrystals with AB symmetries; the longest path problem, whose solution demonstrates that collections of flexible molecules of any length can adsorb onto AB quasicrystal surfaces at density one, with possible applications to catalysis; and the three-coloring problem, giving ground states for the <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mi>q</a:mi></a:math>-state Potts model (<c:math xmlns:c="http://www.w3.org/1998/Math/MathML" display="inline"><c:mi>q</c:mi><c:mo>≥</c:mo><c:mn>3</c:mn></c:math>) of magnetic interactions defined on the planar dual to AB, which may provide useful models for protein folding. Published by the American Physical Society 2024 Hamiltonian (control theory) ; Mathematics Quasicrystal Structures and Properties ; Cellular Automata and Applications ; Graph theory and applications
Authors: Harry N. Thomas | Duncan F. Wass | Caroline A. Offiler | Keith Whiston | Andrew J. Logsdail
Source: Catalysis Science & Technology (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

First principles investigation of manganese catalyst structure and coordination in the <i>p</i>-xylene oxidation process The oxidation of p -xylene to terephtalic acid is important for the production of polyethylene terephthalate (PET). This work investigates the coordination of the Mn catalyst species under operating conditions. Catalysis ; Manganese ; p-Xylene ; Oxidation process ; Polyethylene terephthalate ; Process (computing) ; Chemistry ; o-Xylene ; Work (physics) ; Xylene ; Coordination polymer ; Chemical engineering ; Inorganic chemistry ; Polymer chemistry ; Materials science ; Organic chemistry ; Polymer ; Computer science ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Syed Javed
Source: Journal of Composites Science (article, 2024-12-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effective Multi-Layered Structure Design with Carbon-Based Hybrid Polymer Nanocomposites Using Evolutionary Algorithms Electromagnetic wave-absorbing materials (EMAMs) and structures are crucial in aerospace and electronic communications due to their ability to absorb electromagnetic waves. The development of materials that are lightweight, sustainable, and cost-effective, exhibiting high-performance absorption across a broad frequency spectrum, is therefore important. However, homogeneous electromagnetic absorbing materials require assistance to meet all these criteria. Therefore, developing multi-layer absorbing coatings is essential for enhancing performance. The present study uses 21 different composites of varying weight fractions of polypropylene, graphene nanoplatelets, and multiwall carbon nanotubes nanocomposites to develop multi-layer absorbing materials and optimize their performance. These multi-layer carbon polymer nanocomposites were meticulously constructed using evolutionary algorithms like Non-sorted Genetic Algorithm-II and Particle Swarm Optimization to achieve ultra-broadband electromagnetic wave absorption capabilities. Among the designed electromagnetic absorbing materials, a two-layer model, i.e., 1.5 wt% MWCNT/PP/epoxy with a thickness of 1.052 mm and 2.7% GNP/PP/epoxy with a thickness of 4.456 mm totaling 5.506 mm, was identified as optimal using NSGA-II. The structure has exhibited exceptional absorption performance with a minimum reflection loss of −21 dB and a qualified bandwidth extending to 4.2 GHz. PSO validated and optimized this structure, confirming NSGA-II’s efficiency and effectiveness in quickly obtaining optimal solutions. This broadband absorber design combines the structure design and material functioning through additive manufacturing, allowing it to absorb well over a wide frequency range. Materials science ; Carbon nanotube ; Broadband ; Nanocomposite ; Graphene ; Reflection loss ; Particle swarm optimization ; Bandwidth (computing) ; Aerospace ; Absorption (acoustics) ; HFSS ; Optimal design ; Epoxy ; Composite material ; Electromagnetic radiation ; Computer science ; Nanotechnology ; Optics ; Composite number ; Algorithm ; Telecommunications ; Aerospace engineering ; Physics ; Antenna (radio) ; Engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Advanced Energy Technologies and Civil Engineering Innovations