jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Totka Dodevska | Dobrin Hadzhiev | Ivan G. Shterev
Source: Journal of Electrochemical Science and Engineering (review, 2024-10-26)
Field: Chemistry — Analytical Chemistry

A brief review on recent high-performance platforms for electrochemical sensing of azo dye Allura Red (E129): food safety and pharmaceutical applications Artificial dyes are increasingly widespread, especially in foodstuffs and pharmaceutical products as an industry marketing strategy to attract consumers. Consumption of the synthetic azo dye Allura Red (AR) has potential risks to human health and can cause several adverse health effects such as genotoxicity, carcinogenicity, attention deficit hyperactivity disorder, allergic and asthmatic diseases in children. The limited number of electrochemical sensing platforms for AR successfully applied for safety assessment of foods, beverages, and drug formulations testifies that the food and pharmaceutical matrices present significant analytical challenges and there is still a need to amplify the analytical performances of these systems. The authors intensively reviewed recent papers (mainly since 2019) emphasizing electrode engineering, strategies for electrochemical signal amplification, and analytical applications in food and drug control. A critical discussion on the latest interesting innovations and perspectives of the most promising electrochemical tools for AR electro­analysis is presented. The challenges and limitations in the design of electrochemical sensors for AR analysis are also discussed with a view to providing new directions for future research and development of sustainable sensing devices, paving the way for advancements in this field. Business ; Food safety ; Nanotechnology ; Chemistry ; Materials science ; Food science Dye analysis and toxicity
Authors: Bin Guo | Jing Zhang | Lin He | Xinyuan Zhou | K. Xing | David James Young | Hong‐Xi Li
Source: Catalysts (article, 2024-12-03)
Field: Chemistry — Inorganic Chemistry

Transition-Metal-Catalyzed C(sp3)–H Alkylation of Methyl Heteroarenes with Alcohols Transition-metal-catalyzed C(sp3)-H bond functionalization is a useful transformation for the construction of C–C bonds. A versatile and easy-to-perform protocol in this respect is the C-alkylation of methyl heteroarenes with alcohols using auto-transfer hydrogenative (ATH) reactions. Various transition metal catalysts based on Ir, Pt, Ru, Ni, Co, Fe and Mn have been employed for the construction of chain-elongated alkyl-substituted heterocyclic compounds using this chemistry. Water is the only byproduct and the starting alcohols are less toxic, readily available, more easily handled and more atom-economical substrates than their halogen counterparts. This review details recent advances in this synthetic methodology, describing the scope, reaction mechanism, chemo-selectivity and applications. Alkylation ; Catalysis ; Chemistry ; Transition metal ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions
Authors: M.D. Quispe | Jesús D. Trigo | Luís Serrano | Jorge Luis Huere-Peña | Edgar Carlos Quispe Peña | Miguel Beruete
Source: Journal of the Textile Institute (article, 2024-04-03)
Field: Chemistry — Analytical Chemistry

Classification of South American Camelid and goat fiber samples based on fourier transform infrared spectroscopy and machine learning Some animal fibers are considerably cheaper than others. Hence the existence of counterfeit products, which are detrimental to legitimate producers and consumers alike. Fourier-Transform Infrared (FTIR) spectroscopy can extract a characteristic waveform from fibers that can be later used for classification. However, visually inspecting such waveforms is imprecise. Previous research has complemented FTIR with other mathematical or physical methods to improve accuracy. In parallel, Artificial Intelligence (AI) is an emerging field that could be helpful in this domain. The objective of this work is therefore to develop and validate two machine learning models, namely, Deep Neural Networks (DNN) and Support Vector Machine (SVM) to classify spectra of fibers by species. The spectra are acquired using an FTIR spectrometer in Attenuated Total Reflectance (ATR) mode (FTIR-ATR). Camelid (alpaca: n 51, llama: n 50, vicua: n 50) and goat (mohair: n 35 and cashmere: n 20) samples were evaluated, from which 1236 FTIR-ATR spectra were obtained. Some visual differences were observed between the spectra of the different species. Accuracies up to 96.75% and 95.12% were obtained when evaluating the DNN and SVM models. Furthermore, an accuracy of 97.8% was obtained when evaluating the FTIR-ATR spectra of South American Camelids (SAC) fibers with DNN, and 97.2% when evaluating them with SVM. A 100% accuracy was obtained when evaluating the FTIR-ATR spectra of vicua fibers with both models. No significant differences were found (p-value 0.368) by comparing the number of hits against the total number of alpaca, llama, vicua, mohair and cashmere fibers using DNN. As per the results, it seems that DNN is more accurate than SVM. In conclusion, FTIR-ATR spectrometry techniques combined with machine learning models are a reliable alternative for the identification of SAC and goats through the spectrum of their fibers. Fourier transform infrared spectroscopy ; Fourier transform ; Fiber ; Infrared ; Spectroscopy ; Infrared spectroscopy ; Materials science ; Artificial intelligence ; Environmental science ; Pattern recognition (psychology) ; Computer science ; Mathematics ; Chemistry ; Physics ; Composite material ; Optics ; Mathematical analysis Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Meat and Animal Product Quality
Authors: Caio Carvalho dos Santos | Adriana A. Almeida | Sandra H. Pulcinelli | Celso V. Santilli
Source: ACS Applied Materials & Interfaces (review, 2024-06-05)
Field: Materials Science — Materials Chemistry

Relevance of Specific Surface of Mixed Oxide Derived from Layered Double Hydroxides on the Rheological Properties and Porosity of Cement Pastes Cement-based products are the synthetic materials most used by humans, with consequent environmental impacts. One strategy that can assist in mitigating the adverse environmental effects of these materials involves the incorporation of multifunctional nanostructured additives. The objective of this work was to demonstrate the efficacy of incorporating mixed oxides (MO) derived from layered double hydroxides (LDH) to control the rheology and porosity of cement-based matrices. Thermal aging of LDH enabled the preparation of MO with different specific surface areas (SSA) for incorporation in different amounts in Portland cement. A low proportion of MO and low SSA increased workability by 22%. In contrast, a high proportion of MO and high SSA led to a 2.4-fold acceleration of cement consolidation and a 36.9% decrease of the porosity of the composite. These features could be attributed to additive-matrix interactions, with the LDH memory effect playing key roles in the cement crystal seed process and in competition for the absorption of free water within the cement paste. Therefore, the unprecedent results obtained suggest that the quantity and SSA of MO are key parameters to fine-tune the paste rheology and structure of hidrated cement. The MO materials showed easy adaptability and excellent potential for use as multifunctional additives in the production of eco-friendly, high-performance cement paste formulations with controllable properties according to the desired application. Materials science ; Rheology ; Porosity ; Layered double hydroxides ; Cement ; Composite material ; Oxide ; Chemical engineering ; Metallurgy ; Hydroxide Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research
Authors: Zhelin Li | Rami Mrad | Runxian Jiao | Guan Huang | Jun Shan | S. N. G. Chu | Yuanping Chen
Source: iScience (article, 2024-12-20)
Field: Materials Science — Materials Chemistry

Generative design of crystal structures by point cloud representations and diffusion model Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable materials, we present a framework for the generation of synthesizable materials leveraging a point cloud representation to encode intricate structural information. At the heart of this framework lies the introduction of a diffusion model as its foundational pillar. To gauge the efficacy of our approach, we employed it to reconstruct input structures from our training datasets, rigorously validating its high reconstruction performance. Furthermore, we demonstrate the profound potential of point cloud-based crystal diffusion (PCCD) by generating materials, emphasizing their synthesizability. Our research stands as a noteworthy contribution to the advancement of materials design and synthesis through the cutting-edge avenue of generative design instead of conventional substitution or experience-based discovery. Generative grammar ; Point cloud ; Generative model ; Diffusion ; Point (geometry) ; Cloud computing ; Cognitive science ; Computer science ; Statistical physics ; Physics ; Psychology ; Geometry ; Mathematics ; Artificial intelligence ; Thermodynamics Machine Learning in Materials Science ; Manufacturing Process and Optimization
Authors: Alberto Álvarez‐Fernández | Jon Maiz
Source: RSC Applied Polymers (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Advancements in polymer nanoconfinement: tailoring material properties for advanced technological applications This perspective highlights key challenges and opportunities in the rapidly evolving field of confined polymers and their practical applications, with special focus on those related to optoelectronic and thermoelectric devices. Materials science ; Nanotechnology Polymer Nanocomposites and Properties ; Lubricants and Their Additives ; Electron and X-Ray Spectroscopy Techniques
Authors: Fahimeh Ahmadi | Raouf El-Mallawany | Stefanos Papanikolaou | Panagiotis G. Asteris
Source: Scientific Reports (article, 2024-07-05)
Field: Materials Science — Ceramics and Composites

Prediction of optical properties of rare-earth doped phosphate glasses using gene expression programming The progression of optical materials and their associated applications necessitates a profound comprehension of their optical characteristics, with the Judd-Ofelt (JO) theory commonly employed for this purpose. However, the computation of JO parameters (Ω<sub>2</sub>, Ω<sub>4</sub>, Ω<sub>6</sub>) entails wide experimental and theoretical endeavors, rendering traditional calculations often impractical. To address these challenges, the correlations between JO parameters and the bulk matrix composition within a series of Rare-Earth ions doped sulfophosphate glass systems were explored in this research. In this regard, a novel soft computing technique named genetic expression programming (GEP) was employed to derive formulations for JO parameters and bulk matrix composition. The predictor variables integrated into the formulations consist of JO parameters. This investigation demonstrates the potential of GEP as a practical tool for defining functions and classifying important factors to predict JO parameters. Thus, precise characterization of such materials becomes crucial with minimal or no reliance on experimental work. Computer science ; Genetic programming ; Rendering (computer graphics) ; Gene expression programming ; Computation ; Doping ; Comprehension ; Materials science ; Theoretical computer science ; Biological system ; Algorithm ; Artificial intelligence ; Optoelectronics ; Biology Glass properties and applications ; Luminescence Properties of Advanced Materials ; Phase-change materials and chalcogenides
Authors: P. Noudem | D. Fouejio | C. D. D. Mveme | S. S. Zekeng
Source: Royal Society Open Science (article, 2024-07-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study Using density functional theory, we have studied the intrinsic properties of styrene. First, we determine the optimized structures, structural parameters and thermodynamic properties to make our simulations more realistic to experimental results and check the stability. Second, we investigate optoelectronic, electronic and global descriptors, transport properties of holes and electrons, natural bond orbital analysis, absorption and fluorescence properties. Finally, we study nonlinear optical (NLO) properties: first- and second-order hyperpolarizability, second and third-order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, electro-optical Pockel effect, direct current Kerr effects and quadratic refractive index. The bandgap energy <i>E</i> <sub>g</sub> = 5.146 eV and dielectric constant <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>ε</mml:mi></mml:mrow> <mml:mrow><mml:mi>r</mml:mi></mml:mrow> </mml:msub> <mml:mo>=</mml:mo> <mml:mn>3.062</mml:mn></mml:math> show that styrene is a good insulator with an average electric field value of 4.43 × 10<sup>8</sup> Vm<sup>-1</sup>. Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 and 0.295 eV, respectively, show that styrene is more favourable to hole transport than electron transport. Styrene is transparent with linear refractive index <i>n</i> = 1.750 and quadratic <i>n</i> <sub>2</sub> = 1.748 × 10<sup>-20</sup> m<sup>2</sup> W<sup>-1</sup>. At the NLO, styrene has a non-zero value of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>β</mml:mi></mml:mrow> <mml:mrow><mml:mi>H</mml:mi> <mml:mi>R</mml:mi> <mml:mi>S</mml:mi></mml:mrow> </mml:msub> <mml:mi></mml:mi> <mml:mo>,</mml:mo></mml:math> which confirms the existence of first-order NLO activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization. Density functional theory ; Polymer ; Monomer ; Nonlinear optical ; Materials science ; Nonlinear system ; Styrene ; Optoelectronics ; Functional polymers ; Copolymer ; Computational chemistry ; Chemistry ; Composite material ; Physics ; Quantum mechanics Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Organic Electronics and Photovoltaics
Authors: Lozane Hamze | Emmanuelle Suard | O. Joubert | Éric Quarez
Source: Solid State Ionics (article, 2024-09-19)
Field: Materials Science — Materials Chemistry

Synthesis and temperature dependence of the crystal structure of proton conductor BaZr0.1Ce0.7Y0.1Yb0.1O3-δ (BZCYYb1711) by combined neutron and X-ray diffraction Proton conductor ; Proton ; Neutron diffraction ; Conductor ; Crystallography ; Diffraction ; X-ray ; Materials science ; Crystal (programming language) ; Neutron ; Chemistry ; Crystal structure ; Analytical Chemistry (journal) ; Physics ; Physical chemistry ; Nuclear physics ; Optics ; Chromatography Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Magnetic and transport properties of perovskites and related materials
Authors: Hafiz Saqib Ali | Sam P. de Visser
Source: Chemistry - A European Journal (article, 2024-02-19)
Field: Chemistry — Inorganic Chemistry

QM/MM Study Into the Mechanism of Oxidative C=C Double Bond Cleavage by Lignostilbene‐α,β‐Dioxygenase The enzymatic biosynthesis of fragrance molecules from lignin fragments is an important reaction in biotechnology for the sustainable production of fine chemicals. In this work we investigated the biosynthesis of vanillin from lignostilbene by a nonheme iron dioxygenase using QM/MM and tested several suggested proposals via either an epoxide or dioxetane intermediate. Binding of dioxygen to the active site of the protein results in the formation of an iron(II)-superoxo species with lignostilbene cation radical. The dioxygenase mechanism starts with electrophilic attack of the terminal oxygen atom of the superoxo group on the central C=C bond of lignostilbene, and the second-coordination sphere effects in the substrate binding pocket guide the reaction towards dioxetane formation. The computed mechanism is rationalized with thermochemical cycles and valence bond schemes that explain the electron transfer processes during the reaction mechanism. Particularly, the polarity of the protein and the local electric field and dipole moments enable a facile electron transfer and an exergonic dioxetane formation pathway. Exergonic reaction ; Chemistry ; Dioxetane ; Dioxygenase ; Bond cleavage ; Electron transfer ; Electrophile ; Stereochemistry ; Photochemistry ; Double bond ; Ferredoxin ; Organic chemistry ; Catalysis ; Enzyme Metal-Catalyzed Oxygenation Mechanisms ; Biochemical and biochemical processes ; Free Radicals and Antioxidants
Authors: Chengfeng Wang | Bofan Liu | Pengxu Wei | Kepei Xie | Yu Chen | Meifeng Wang | Xiaoqing Du | Dongchu Chen
Source: ACS Omega (article, 2024-04-19)
Field: Materials Science — Biomaterials

Optimization of Mg–Al Layered Double Hydroxide Film Preparation and Corrosion Resistance Study on AZ91D Mg Alloy by Multivariate Polynomial Regression Fitting Layered double hydroxide (LDH) films have received extensive attention for their unique physical barrier function and ion exchange properties, which make them promising candidates for corrosion protection of magnesium alloys. In this paper, we used the multiple polynomial regression fitting method to establish a regression equation for the electrochemical corrosion resistance with the reaction temperature (<i>T</i>), pH, and reaction time (<i>t</i>) of the Mg-Al LDH film on the AZ91D magnesium alloy. The goodness of fit, confidence, and residual analyses confirmed the high accuracy of the model equation. According to the calculation using the fmincon function, the best corrosion resistance of the prepared samples could be achieved when the parameters are <i>T</i> = 135 °C, pH = 12.0, and <i>t</i> = 15 h. Then, the experimental results showed that the corrosion current density (<i>I</i><sub>corr</sub>) of the obtained LDH film under the above conditions could be 1.07 × 10<sup>-7</sup> A/cm<sup>2</sup>, approximately 3 orders of magnitude lower than the magnesium alloy substrate, after immersion in a 3.5 wt % NaCl solution for 180 h, the surface structure of the LDH film did not change significantly, and the <i>I</i><sub>corr</sub> was still 2 orders of magnitude higher than that of the magnesium alloy substrate. Hence, a synergistic effect equation for the reaction temperature, pH, and reaction time on the corrosion resistance of the LDH film on a magnesium alloy surface prepared by the hydrothermal method was obtained. Moreover, using this equation, we obtained an LDH film with good corrosion resistance and durability, providing theoretical guidance for optimizing the process of preparing the LDH film by the hydrothermal method in practical applications. Corrosion ; Hydroxide ; Multivariate statistics ; Alloy ; Materials science ; Polynomial ; Polynomial regression ; Regression analysis ; Metallurgy ; Chemical engineering ; Mathematics ; Statistics ; Engineering ; Mathematical analysis Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Layered Double Hydroxides Synthesis and Applications
Authors: Neda Askarzadeh | Zahra Sherafat | Mahsa Sani | Negar Azarpira
Source: Polymers for Advanced Technologies (article, 2024-12-01)
Field: Materials Science — Biomaterials

Development of Hybrid Polyvinylidene Fluoride‐Barium Titanate/Polyvinyl Alcohol‐Hydroxyapatite Co‐Electrospun Piezoelectric Scaffold as a Stimulator for Bone Tissue Regeneration ABSTRACT Nowadays, piezoelectric composites have attracted greatly significant interest in the field of bone tissue engineering. Polyvinylidene fluoride (PVDF) exhibits the highest piezoelectric properties among polymers and enables the fabrication of biocompatible, biodegradable, and hydrophilic scaffolds that reveal satisfactory mechanical, biological, and piezoelectric characteristics. The present study developed PVDF‐barium titanate (BT)/polyvinyl alcohol‐hydroxyapatite (HA) scaffolds with differing PVDF/PVA ratios through co‐electrospinning techniques. Comprehensive analyses of their physical, mechanical, and biological properties were conducted. The resulting scaffolds displayed a uniform, bead‐free morphology, comprising PVDF and PVA fibers containing BT and HA, respectively. Wettability, mechanical, and piezoelectric properties were estimated using a contact angle goniometer, tensile test, and piezometer. The addition of BT and HA improved the hydrophilicity of the final scaffolds. On the other hand, the addition of PVA slightly reduced the overall mechanical strength; however, this reduction was not statistically significant. Additionally, BT and HA enhanced the piezoelectric performance, while PVA contributed to a decrease in these properties. Among the fabricated composites, the PBT4‐PH20 (60‐40) exhibited superior wettability and piezoelectric characteristics alongside acceptable mechanical strength. In vitro evaluations indicated that this composite demonstrated enhanced biodegradability and bioactivity compared to the others, effectively supporting cell attachment, proliferation, and promoting calcium mineralization. Given these promising results, the PBT4‐PH20 (60‐40) composite has strong potential as a scaffold for bone regeneration applications. Materials science ; Barium titanate ; Polyvinylidene fluoride ; Polyvinyl alcohol ; Piezoelectricity ; Composite material ; Scaffold ; Bone tissue ; Regeneration (biology) ; Chemical engineering ; Biomedical engineering ; Polymer ; Ceramic Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Graphene and Nanomaterials Applications