jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Danijela Šuput | Lato Pezo | Slađana Rakita | Nedeljka Spasevski | Ružica Tomičić | Nevena Hromiš | Senka Popović
Source: Coatings (article, 2024-01-11)
Field: Materials Science — Biomaterials

Camelina sativa Oilseed Cake as a Potential Source of Biopolymer Films: A Chemometric Approach to Synthesis, Characterization, and Optimization In this work, the possibility of obtaining biopolymer films from Camelina sativa oilseed cake (CSoC) at different parameters of the synthesis process was investigated. The pH (values 8, 10, and 12), the temperature (60, 80, and 100 °C), and the concentration of the cake in the film-forming suspension (3, 4, and 5%) were varied. The films obtained were characterized by studying the mechanical, barrier, physico-chemical, structural, and biological properties (antioxidant and antimicrobial). The results showed moderate mechanical properties, indicating the application of these biopolymer materials as coatings. Low values of water vapor permeability (5.1–12.26 g/m2h) and very low transmission in the UV range (less than 2%) indicate good barrier properties. FTIR analysis confirmed the films’ composite structures: peaks related to proteins, polysaccharides, lipids, and cellulose were detected. The biological activity of the obtained CSoC films was pronounced so that they could be used for active packaging. All films have high antioxidant activity, which is more pronounced in samples synthesized at pH 8. The films possess antibacterial properties against S. aureus, while some had an inhibitory effect on S. typhimurium. Standard score analysis showed that the film sample synthetized at pH = 10, temperature = 100 °C, and concentration = 5% had optimal investigated properties. Biopolymer ; Camelina ; Camelina sativa ; Materials science ; Cellulose ; Chemical engineering ; Polysaccharide ; Fourier transform infrared spectroscopy ; Antioxidant ; Chemistry ; Food science ; Composite material ; Organic chemistry ; Polymer Nanocomposite Films for Food Packaging ; Plant Surface Properties and Treatments ; Natural Fiber Reinforced Composites
Authors: Jude A. Okolie | Keon Moradi | Brooke E. Rogachuk | Bala Nagaraju Narra | Chukwuma C. Ogbaga | Patrick U. Okoye | Adekunle Akanni Adeleke
Source: BioEnergy Research (article, 2024-12-02)
Field: Materials Science — Materials Chemistry

Data-Driven Framework for the Techno-Economic Assessment of Sustainable Aviation Fuel from Pyrolysis Abstract The aviation sector plays a vital role in global transportation, economic growth, and social integration. However, its rapid expansion has led to increased emissions. Sustainable aviation fuel (SAF) provides a promising solution by offering a clean-burning, renewable alternative to conventional jet fuel. SAF can be produced through various processes and feedstocks, significantly reducing the aviation industry’s environmental footprint. Fast pyrolysis (FP) presents a cost-effective and scalable approach for SAF production due to its low-cost feedstocks, rapid reaction times, and simpler technology. However, estimating the economic viability of FP for SAF production is complex and labor-intensive, requiring detailed process models and numerous assumptions. Furthermore, determining the relationship between feedstock properties and the minimum selling price (MSP) of the fuel can be challenging. To address these challenges, this study developed a data-driven framework for the preliminary estimation of SAF's MSP from FP. Synthetic data was generated using Generative Adversarial Networks (GAN) and Variational Autoencoders (VAE), and hyperparameter optimization was performed using Grid Search to enhance model accuracy and predictions. Five surrogate models were evaluated: linear regression, gradient boost regression (GBR), random forest (RF), extreme boost regression (XGBoost), and elastic net. Among these, GBR and RF showed the most promise, based on metrics such as R 2 , RMSE, and MAE for both original and synthetic datasets. Specifically, GBR achieved a Train R 2 of 0.9999 and a Test R 2 of 0.9277, while RF recorded Train and Test R 2 scores of 0.9789 and 0.9255, respectively. The use of data from the VAE further improved model accuracy. Additionally, a publicly accessible graphical user interface was developed, enabling researchers to estimate the MSP of SAF based on biomass properties, plant capacity, and location. Aviation ; Pyrolysis ; Aviation biofuel ; Environmental science ; Environmental economics ; Biofuel ; Natural resource economics ; Bioenergy ; Waste management ; Biochemical engineering ; Aerospace engineering ; Engineering ; Economics Graphite, nuclear technology, radiation studies ; Thermochemical Biomass Conversion Processes ; Nuclear and radioactivity studies
Authors: Umar Rashid | Leonardo Medrano Sandonas | Elarbi Chatir | Zakaria Ziani | PA Sreelakshmi | Saioa Cobo | Rafael Gutiérrez | Gianaurelio Cuniberti | Veerabhadrarao Kaliginedi
Source: Journal of the American Chemical Society (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Mapping the Extended Ground State Reactivity Landscape of a Photoswitchable Molecule at a Single Molecular Level Photoswitchable molecules with structural flexibility can exhibit a complex ground state potential energy landscape due to the accessibility of multiple metastable states at merely low energy barriers. However, conventional bulk analytical techniques are limited in their ability to probe these metastable ground states and their relative energies. This is partially due to the difficulty of inducing changes in small molecules in their ground state, as they do not respond to external stimuli, such as mechanical force, unless they are incorporated into larger polymer networks. This hinders the understanding of ground-state reactivity and the associated dynamics. In this study, we leverage the "perturb-probe" capability of the single molecular break junction technique to explore the ground state 6π electrocyclization of a dithienylethene (DTE) derivative, a process traditionally achieved through electro- or photochromism. Our findings reveal that this reaction can also be triggered by mechanical force and an oriented electric field at the single-molecule level via ground state dynamics. We demonstrated that external perturbations could control the ground state reaction dynamics and steer the reaction trajectories away from constraints imposed by typical excited state dynamics. This strategy will thus offer access to a whole new dimension of single molecular electromechanical conversions and extend our knowledge of the ground state potential energy surface available to molecules under external force fields. Ground state ; Metastability ; Chemistry ; Photochromism ; Chemical physics ; Excited state ; Energy landscape ; Potential energy ; Reaction dynamics ; Molecule ; Molecular dynamics ; Potential energy surface ; Surface hopping ; Nanotechnology ; Computational chemistry ; Atomic physics ; Photochemistry ; Physics ; Materials science Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Junctions and Nanostructures
Authors: Hongshan Wang | Xueting Pan | Shilie Pan | Junjie Li
Source: Inorganic Chemistry Frontiers (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chemical modulation of A <sup>I</sup> RE <sup>III</sup> C <sup>IV</sup> QVI4 family compounds for band gap and optical anisotropy enhancement By introducing [AgS 3 ] and [NaQ 6 ] (Q = S, Se) into the A I RE III C IV QVI4 family, four new RE-based chalcogenides with wide band gaps and large birefringence have been rationally designed and fabricated. Band gap ; Physics ; Anisotropy ; Birefringence ; Crystallography ; Modulation (music) ; Materials science ; Optoelectronics ; Optics ; Chemistry Crystal Structures and Properties ; Organometallic Compounds Synthesis and Characterization ; Chalcogenide Semiconductor Thin Films
Authors: Mingfen Zhang | Shunjian Xu | Fabrizio Valenza | Xiangzhao Zhang | Guiwu Liu | Guanjun Qiao
Source: Journal of Advanced Ceramics (article, 2024-11-07)
Field: Materials Science — Ceramics and Composites

Advances in reactive air wetting and brazing of engineering ceramics The reactive air brazing (RAB) process of ceramics was developed in the early 2000s because high-temperature electrochemical devices, such as solid oxide fuel cells (SOFCs), gas separators, reformers, and ion transport membrane systems, are increasingly emerging. Accordingly, the reactive air wetting (RAW) and RAB of oxide ceramics have been investigated. Starting from the introduction of the advantages of the RAB process, the thermal expansion coefficients (TECs) of related materials, and the estimation of the TECs of Ag-based composite fillers, the RAW and RAB of ceramics are reviewed by classifying the employed ceramic materials, which mainly include yttria-stabilized zirconia (YSZ), perovskite oxides, Al<sub>2</sub>O<sub>3</sub>, and nonoxide ceramics. In particular, the RAW and RAB processes, interfacial microstructures, reaction products, and joint reliability (including joint strength, fracture energy, gas tightness, and high-temperature aging resistance) are highlighted for understanding interfacial behavior and joint performance and developing application-oriented brazing technology. Finally, some helpful conclusions are drawn after summarizing the RAB of oxide ceramics. The prospects for RAB of SiC and high-entropy oxide ceramics are proposed after summarizing the RAB of oxide and nonoxide ceramics, and several aspects are proposed for promoting the development and application of RAB technology. Brazing ; Wetting ; Structural material ; Ceramic ; Materials science ; Metallurgy ; Forensic engineering ; Composite material ; Engineering Advanced ceramic materials synthesis ; Advancements in Solid Oxide Fuel Cells ; Concrete and Cement Materials Research
Authors: Rayani da Silva Nunes | Victor Magno Paiva | Sanair Massafra de Oliveira | Clara Muniz Almeida | Matheus Gabriel de Oliveira | Joyce R. Araújo | Bráulio S. Archanjo | Natasha Midori Suguihiro | Eliane D’Elia
Source: ACS Omega (article, 2024-12-12)
Field: Materials Science — Materials Chemistry

Sugar Cane (<i>Saccharum officinarum</i> L.) Waste Synthesized Si,N,S-Carbon Quantum Dots as High-Performance Corrosion Inhibitors for Mild Steel in Hydrochloric Acid This work reports the obtention of Si,N,S-CQDs from sugar cane bagasse and their inhibitory action on the mild steel corrosion in 1 mol L<sup>-1</sup> HCl solution. The CQDs were successfully obtained and characterized by X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, Dynamic light scattering, Raman, and UV-vis techniques, also showing endogenous self-doping. The anti-corrosive activity of CQDs was investigated by gravimetric tests, potentiodynamic polarization curves, electrochemical impedance measurements, atomic force microscopy, and scanning electron microscopy. The electrochemical results show that the CQDs present a predominant inhibitory action on the cathodic process, presenting inhibition efficiency of 82, 89, 91, and 94% for 15, 25, 50, and 100 ppm, respectively. Gravimetric tests varying temperature demonstrate that the inhibitor functions through physical adsorption and remains effective for up to 72 h, exhibiting corrosion efficiency of 80.2, 93.2, 96.3, and 97.8% at 15, 25, 50, and 100 ppm concentrations, respectively, after 72 h of immersion. Dynamic light scattering and zeta potential measurements indicate that agglomerations of CQDs play a crucial role in inhibiting corrosion. These results show an excellent alternative for using sugar cane bagasse to produce CQDs and its application as a corrosion inhibitor, valuing agricultural waste and simultaneously solving industry problems. Saccharum officinarum ; Sugar ; Hydrochloric acid ; Sugar cane ; Corrosion ; Cane ; Carbon steel ; Carbon fibers ; Chemistry ; Materials science ; Agronomy ; Metallurgy ; Biology ; Food science ; Composite material ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: Festus Ben
Source: Environmental Science and Pollution Research (review, 2024-11-29)
Field: Materials Science — Biomaterials

Valorization of Manihot esculenta peel from environmental pollutant to sustainable engineering solutions for a cleaner future As efforts intensify to address the environmental impact of agricultural waste, the valorization of Manihot esculenta peel (MEP) for sustainable engineering applications presents a unique opportunity to repurpose this class of agricultural waste to achieve environmental sustainability development goals while promoting socio-economic development of this pollutant. The inherent properties of MEP, such as its richness in carbohydrates and cellulose, make it a useful raw material for producing biofuels, bioethanols, biocomposites, and other sustainable engineering materials. Its resilience to adverse environmental conditions also makes MEP well-suited for cultivation in diverse agroecological settings, further enhancing its appeal as a sustainable resource. While existing review articles provide valuable insights into Manihot esculenta peel utilization across various industries, they often overlook the comprehensive valorization of Manihot esculenta for sustainable engineering applications, creating a notable knowledge gap. Through a systematic examination of innovative approaches documented in the literature, this research seeks to bridge this gap by elucidating strategies for repurposing cassava waste into valuable engineering materials to mitigate environmental pollution and promote sustainable resource utilization. By synthesizing existing research and identifying key research gaps, this study advances the understanding of Manihot esculenta peel's potential as a sustainable material and facilitates the transition toward greener engineering practices. Sustainability ; Sustainable agriculture ; Agriculture ; Environmental science ; Business ; Natural resource economics ; Environmental planning ; Ecology ; Economics Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites
Authors: Andrea Locaspi | Oğuzhan Akin | Daniël Withoeck | Mohammadhossein Havaei | Alessio Frassoldati | Luna Pratali Maffei | Matteo Pelucchi | Marco Mehl | Robin John Varghese | Kevin M. Van Geem | Tiziano Faravelli
Source: Chemical Engineering Journal (article, 2024-10-22)
Field: Materials Science — Polymers and Plastics

A lumped kinetic model and experimental investigation of poly(ethylene terephthalate) condensed-phase pyrolysis • Unsorted PET in waste thermochemical recycling forms char and alters product yields. • First quantitative kinetic model for PET condensed-phase thermal degradation. • Critical evaluation of molecular and radical pathways by gas-phase analogies. • Experimental investigation by GCxGC-MS/FID, RGA, TGA, and elemental analyses. • Model validation on mass-loss profiles, gas and tar distribution, char composition. In a circular economy perspective, plastic waste (PW) is a valuable source of chemicals and energy vectors. Understanding the effect of poly(ethylene terephthalate) (PET) in thermochemical valorisation of complex and contaminated PW mixtures requires definition of suitable kinetic models. This work proposes a condensed-phase semi-detailed kinetic model for PET pyrolysis based on a consolidated functional group approach already validated for other polymers. The reaction network is built considering studies on thermal degradation of PET, model compounds, and small gas-phase esters. Reaction pathways proposed in the scientific literature are critically assessed through analogy with high accuracy gas-phase calculation and are complemented by new proposed pathways. The resulting model couples molecular and radical mechanism and consists of 85 gas and liquid species with 700 liquid-phase reactions, being suitable for CFD simulations of PW pyrolysis upon further reduction. This work also presents new experimental data including TG analysis coupled with GC × GC speciation measurements and elemental characterization of the solid residue. The model is validated by comparison with the new experimental data and a comprehensive set of literature data in terms of characteristic degradation times and detailed product yields. The present work expands the relevant data available for chemistry models development and extends the CRECK kinetic framework for thermochemical recycling of PW mixtures. The proposed kinetic model is attached as Supplementary material and freely available as an open GitHub repository. Pyrolysis ; Kinetic energy ; Ethylene ; Poly ethylene ; Phase (matter) ; Materials science ; Chemical engineering ; Thermodynamics ; Chemistry ; Organic chemistry ; Catalysis ; Physics ; Engineering Polymer crystallization and properties ; Thermochemical Biomass Conversion Processes ; Fiber-reinforced polymer composites
Authors: Panagiotis N. Kechagiopoulos | James K. Rogers | Pierre-André Maitre | Alan J. McCue | Marcus N. Bannerman
Source: Plasma Chemistry and Plasma Processing (article, 2024-09-10)
Field: Materials Science — Materials Chemistry

Non-Oxidative Coupling of Methane via Plasma-Catalysis Over M/γ-Al2O3 Catalysts (M = Ni, Fe, Rh, Pt and Pd): Impact of Active Metal and Noble Gas Co-Feeding Abstract Plasma-catalysis has attracted significant interest in recent years as an alternative for the direct upgrading of methane into higher-value products. Plasma-catalysis systems can enable the electrification of chemical processes; however, they are highly complex with many previous studies even reporting negative impacts on methane conversion. The present work focuses on the non-oxidative plasma-catalysis of pure methane in a Dielectric Barrier Discharge (DBD) reactor at atmospheric pressure and with no external heating. A range of transition and noble metals (Ni, Fe, Rh, Pt, Pd) supported on γ-Al 2 O 3 are studied, complemented by plasma-only and support-only experiments. All reactor packings are investigated either with pure methane or co-feeding of helium or argon to assess the role of noble gases in enhancing methane activation via energy transfer mechanisms. Electrical diagnostics and charge characteristics from Lissajous plots, and electron temperature and collision rates calculations via BOLSIG+ are used to support the findings with the aim of elucidating the impact of both active metal and noble gas on the reaction pathways and activity. The optimal combination of Pd catalyst and Ar co-feeding achieves a substantial improvement over non-catalytic pure methane results, with C 2+ yield rising from 30% to almost 45% at a concurrent reduction of energy cost from 2.4 to 1.7 $$\:\text{M}\text{J}\:{\text{m}\text{o}\text{l}}_{\text{C}{\text{H}}_{4}}^{-1}$$ and from 9 to 4.7 $$\:\text{M}\text{J}\:\text{m}\text{o}{\text{l}}_{{\text{C}}_{2+}}^{-1}$$ . Pd, along with Pt, further displayed the lowest coke deposition rates among all packings with overall stable product composition during testing. Catalysis ; Oxidative coupling of methane ; Noble metal ; Methane ; Chemistry ; Plasma ; Inorganic chemistry ; Metal ; Rhodium ; Coupling (piping) ; Materials science ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Plasma Applications and Diagnostics
Authors: Arne Schobert | Jan Berges | Erik G. C. P. van Loon | Michael A. Sentef | Sergey Brener | Mariana Rossi | Tim O. Wehling
Source: SciPost Physics (article, 2024-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion-in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS _2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> , 1T-TiSe _2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> , 1H-NbS _2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> , and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS _2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> we report classical and path integral replica exchange MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition. Anharmonicity ; Ab initio ; Charge density wave ; Charge density ; Lattice (music) ; Electron ; Molecular dynamics ; Physics ; Ab initio quantum chemistry methods ; Condensed matter physics ; Molecular physics ; Atomic physics ; Quantum mechanics ; Molecule Organic and Molecular Conductors Research ; Electronic and Structural Properties of Oxides ; High-pressure geophysics and materials
Authors: Yue Liu | Taimei Cai | Sen Chen | Tao Wen | Hailong Peng
Source: Journal of Pharmaceutical Analysis (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

CeFe nanofibrous carbon nanozyme integrated with smartphone for the point-of-care testing of norfloxacin in water The overuse of antibiotics has led to the severe contamination of water bodies, posing a considerable hazard to human health. Therefore, the development of an accurate and rapid point-of-care testing (POCT) platform for the quantitative detection of antibiotics is necessary. In this study, Cerium oxide (CeO<sub>2</sub>) and Ferrosoferric oxide (Fe<sub>3</sub>O<sub>4</sub>) nanoparticles were simultaneously encapsulated into N-doped nanofibrous carbon microspheres to form of a novel nanozyme (CeFe-NCMzyme) with a porous structure, high surface area, and N-doped carbon material properties, leading to a considerable enhancement of the peroxidase (POD)-like activity compared with that of the CeO<sub>2</sub> or Fe<sub>3</sub>O<sub>4</sub> nanoparticles alone. The POD-like activity of CeFe-NCMzyme can be quenched using L-Cysteine (Cys) and subsequently restored by the addition of a quinolone antibiotic (norfloxacin, NOR). Therefore, CeFe-NCMzyme was used as a colorimetric sensor to detect NOR via an "On-Off" model of POD-like activity. The sensor possessed a wide linear range of 0.05-20.0 μM (<i>R</i> <sup>2</sup> = 0.9910) with a detection limit of 35.70 nM. Furthermore, a smartphone-assisted POCT platform with CeFe-NCMzyme was fabricated for quantitative detection of NOR based on RGB analysis. With the use of the POCT platform, a linear range of 0.1-20.0 μM and a detection limit of 54.10 nM were obtained. The spiked recoveries in the water samples were ranged from 97.73% to 102.01%, and the sensor exhibited good accuracy and acceptable reliability. This study provides a portable POCT platform for the on-site and quantitative monitoring of quinolone antibiotics in real samples, particularly in resource-constrained settings. Chemistry ; Norfloxacin ; Point-of-care testing ; Point (geometry) ; Carbon fibers ; Nanotechnology ; Biochemistry ; Antibiotics ; Pathology ; Algorithm ; Computer science Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors