jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anne-Sophie Høgh Mahler | Maria Lemming | Antonio Jaime-Azuara | Thomas Helmer Pedersen | Mogens Hinge
Source: Waste Management (article, 2024-11-22)
Field: Materials Science — Polymers and Plastics

Chemical recycling of polymer contaminated poly(ethylene terephthalate) by neutral hydrolysis Plastic recycling is gaining traction to reduce the demand for fossil resources for plastic production. Poly(ethylene terephthalate) (PET), mainly used in the packaging and textile sectors, is often isolated in the sinking fraction during the density-based separation of mixed plastic waste streams. The heterogeneity of the sinking fraction makes direct mechanical recycling of PET impossible. Therefore, neutral hydrolysis of PET was investigated in the presence of other polymer contaminants to study their impact on the neutral hydrolysis of PET. PA6, PC, POM, and PVC were found to decompose during hydrolysis, whereas ABS, PMMA and a mixture of PE, PP and PS was chemically inert during the hydrolysis treatment. The subsequent BHET synthesis with excess ethylene glycol was performed directly on a mix of the polymer contaminated hydrolysis products or a hydrolyzed post-consumer plastic waste fraction. BHET was successfully formed in the plethora of decomposition products in the synthesis, and a subsequent recrystallization recovered the BHET in high purity with only water being used as solvent. This demonstrated a robust method to handle PET fractions in mixed plastic waste that can be applied without purification prior to BHET synthesis - enabling chemical recycling of PET. Abbreviations: ABS, Poly(acetonitrile-butadiene-styrene); ATR-FTIR, Attenuated Total Reflectance Fourier Transformed Infrared Spectroscopy; BC, Bis(2-Hydroxyethyl) terephthalate crystals; BHET, Bis(2-Hydroxyethyl) terephthalate; DMSO, Deuterated dimethyl sulfoxide; DSC, Differential Scanning Calorimetry; EG, Ethylene glycol; <sup>1</sup>H NMR, Proton Nuclear Magnetic Resonance; H<sub>m</sub>, Melting enthalpy; Oligo, Oligomers; PA6, Polyamide 6; PC, Polycarbonate; PE, Polyethylene; PET, Poly(ethylene terephthalate); PMMA, Poly(methyl methacrylate); POM, Polyoxymethylene; PP, Polypropylene; PS, Polystyrene; P, Purity; PVC, Poly(vinyl chloride); rpm, Revolutions per minute; SPHP, Solid Phase Hydrolysis Product; Ti(IV)OBu, Titanium(IV) butoxide; T<sub>m</sub>, Melting temperature; TPA, Terephthalic acid; Wt, Weight; Y, Solid Phase Hydrolysis Product yield; Y<sub>t</sub>, Bis(2-Hydroxyethyl) terephthalate yield; ν, IR stretching mode; δ, IR bending mode; ω, IR wagging mode. Hydrolysis ; Polymer ; Ethylene ; Poly ethylene ; Contamination ; Chemistry ; Polymer chemistry ; Organic chemistry ; Materials science ; Catalysis Polymer Science and PVC ; Recycling and Waste Management Techniques ; Microplastics and Plastic Pollution
Authors: Anas Ahmed | Noorfidza Yub Harun | Sharjeel Waqas | Ushtar Arshad | Syed Ali Ghalib
Source: ACS Omega (article, 2024-06-03)
Field: Chemistry — Analytical Chemistry

Optimization of Operational Parameters Using Artificial Neural Network and Support Vector Machine for Bio-oil Extracted from Rice Husk Bio-oil production from rice husk, an abundant agricultural residue, has gained significant attention as a sustainable and renewable energy source. The current research aims to employ artificial neural network (ANN) and support vector machine (SVM) modeling techniques for the optimization of operating parameters for bio-oil extracted from rice husk ash (RHA) through pyrolysis. ANN and SVM methods are employed to model and optimize the operational conditions, including temperature, heating rate, and feedstock particle size, to enhance the yield and quality of bio-oil. Additionally, ANN modeling is utilized to create a predictive model for bio-oil properties, allowing for the efficient optimization of pyrolysis conditions. This research provides valuable insights into the production and properties of bio-oil from RHA. By harnessing the capabilities of ANN and SVM, this research not only aids in understanding the intricate relationships between process variables and bio-oil properties but also provides a means to systematically enhance the production process. The predictive results obtained from the ANN were found to be good when compared with the SVM. Several models with different numbers of neurons have been trained with different transfer functions. <i>R</i> values for the training, validation, and test phases are around 1.0, i.e., 0.9981, 0.9976, and 0.9978, respectively. The overall <i>R</i>-value was 0.9960 for the proposed network. The findings were considered acceptable, as the overall <i>R</i>-value was close to 1.0. The optimized operational parameters contribute to the efficient conversion of RHA into bio-oil, thereby promoting the use of this sustainable resource for renewable energy production. This approach aligns with the growing emphasis on reducing the environmental impact of traditional fossil fuels and advancing the utilization of alternative and environmentally friendly energy sources. Husk ; Artificial neural network ; Support vector machine ; Artificial intelligence ; Pattern recognition (psychology) ; Computer science ; Machine learning ; Biological system ; Biology ; Botany Spectroscopy and Chemometric Analyses ; Biodiesel Production and Applications ; Edible Oils Quality and Analysis
Authors: Massimo Bocus | Sander Vandenhaute | Véronique Van Speybroeck
Source: Angewandte Chemie International Edition (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy Unraveling the nature of adsorbed olefins in zeolites is crucial to understand numerous zeolite-catalyzed processes. A well-grounded theoretical description critically depends on both an accurate determination of the potential energy surface (PES) and a reliable account of entropic effects at operating conditions. Herein, we propose a transfer learning approach to perform random phase approximation (RPA) quality enhanced sampling molecular dynamics simulations, thereby approaching chemical accuracy on both the determination and exploration of the PES. The proposed methodology is used to investigate isobutene adsorption in H-SSZ-13 as prototypical system to estimate the relative stability of physisorbed olefins, carbenium ions and surface alkoxide species (SAS) in Brønsted-acidic zeolites. We show that the tert-butyl carbenium ion formation is highly endothermic and no entropic stabilization is observed compared to the physisorbed complex within H-SSZ-13. Hence, its predicted concentration and lifetime are negligible, making a direct experimental observation unlikely. Yet, it remains a shallow minimum on the free energy surface over the whole considered temperature range (273-873 K), being therefore a short-lived reaction intermediate rather than a transition state species. Chemistry ; Adsorption ; Zeolite ; Endothermic process ; Potential energy surface ; Chemical physics ; Ion ; Computational chemistry ; Catalysis ; Physical chemistry ; Molecule ; Organic chemistry Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions
Authors: Gyurin Kim | Doeun Kim | S. Ko | Jang‐Hwan Han | Juhwan Kim | Joo Hwan Ko | Young Min Song | Hyeon‐Ho Jeong
Source: Microsystems & Nanoengineering (article, 2024-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Programmable directional color dynamics using plasmonics Adaptive multicolor filters have emerged as key components for ensuring color accuracy and resolution in outdoor visual devices. However, the current state of this technology is still in its infancy and largely reliant on liquid crystal devices that require high voltage and bulky structural designs. Here, we present a multicolor nanofilter consisting of multilayered 'active' plasmonic nanocomposites, wherein metallic nanoparticles are embedded within a conductive polymer nanofilm. These nanocomposites are fabricated with a total thickness below 100 nm using a 'lithography-free' method at the wafer level, and they inherently exhibit three prominent optical modes, accompanying scattering phenomena that produce distinct dichroic reflection and transmission colors. Here, a pivotal achievement is that all these colors are electrically manipulated with an applied external voltage of less than 1 V with 3.5 s of switching speed, encompassing the entire visible spectrum. Furthermore, this electrically programmable multicolor function enables the effective and dynamic modulation of the color temperature of white light across the warm-to-cool spectrum (3250 K-6250 K). This transformative capability is exceptionally valuable for enhancing the performance of outdoor optical devices that are independent of factors such as the sun's elevation and prevailing weather conditions. Materials science ; Plasmon ; Dichroic glass ; Optoelectronics ; Structural coloration ; Wafer ; Optics ; Transmission (telecommunications) ; Lithography ; Color filter array ; Nanotechnology ; Computer science ; Physics ; Color gel ; Photonic crystal ; Telecommunications Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Optical Wireless Communication Technologies
Authors: Fateme Momen Eslamieh-ei | Mansour Mashreghi | Maryam Moghaddam Matin
Source: Cancer Nanotechnology (article, 2024-04-05)
Field: Materials Science — Biomaterials

Advancing colorectal cancer therapy with biosynthesized cobalt oxide nanoparticles: a study on their antioxidant, antibacterial, and anticancer efficacy Abstract Background Colorectal cancer (CRC) ranks as the third most common cancer globally and the second leading cause of cancer-related mortality. Traditional chemotherapy, while effective, often results in significant side effects, highlighting the need for more efficient cancer therapies. Recent advancements in nanotechnology have led to the development of strategies that aim to minimize toxicity to normal cells by more precise targeting of cancer cells. In this context, cobalt oxide nanoparticles (Co 3 O 4 NPs) have shown promising anticancer potential. Our study focuses on evaluating the antioxidant, antibacterial, and anticancer properties of Co 3 O 4 NPs synthesized using Vibrio sp. VLC, a bioluminescent bacterium. Results XRD and FTIR analyses confirmed the successful synthesis of Co 3 O 4 NPs, which displayed spherical morphology with an average diameter of 60 nm. The nanoparticles demonstrated significant antioxidant and antibacterial activities. The MTT assay indicated that the NPs caused dose- and time-dependent toxicity against CT26 cells, while exhibiting relatively lower toxicity towards normal cells. In vivo experiments further confirmed the significant tumor suppressive effects in BALB/c mice, with minimal side effects on the liver, spleen, and kidney tissues compared to the widespread toxicity of cisplatin. Conclusion This study verifies the successful synthesis of Co 3 O 4 NPs and their potent antioxidant, antibacterial, and anticancer activities. The biosynthesized Co 3 O 4 NPs represent a promising targeted method for CRC therapy. However, further research is needed to elucidate their mechanism of action and also their application in the clinical phase. Graphical Abstract Colorectal cancer ; Nanoparticle ; Cobalt ; Nanotechnology ; Cancer therapy ; Cancer ; Materials science ; Antioxidant ; Medicine ; Cancer research ; Pharmacology ; Chemistry ; Internal medicine ; Biochemistry ; Metallurgy Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: Bhavya Jaksani | Ruchi Chauhan | Switi Dattatraya Kshirsagar | Abhilash Rana | Ujjwal Pal | Ajay K. Singh
Source: Chemical Communications (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

A MOF-derived CuO/TiO<sub>2</sub> photocatalyst for methanol production from CO<sub>2</sub> reduction in an AI-assisted continuous flow reactor A CuO/TiO<sub>2</sub> hybrid heterostructure was successfully engineered from copper metal-organic frameworks (MOFs) using a two-step process involving solvothermal synthesis and calcination. By precisely controlling the CuO loading, this synergistic composite exhibited exceptional performance in photocatalytic CO<sub>2</sub> reduction. Notably, AI-assisted continuous flow experimentation achieved a record-breaking methanol production rate of 2.3 mol g<sup>-1</sup> h<sup>-1</sup> without the need for sacrificial agents. Photocatalysis ; Methanol ; Reduction (mathematics) ; Continuous flow ; Flow (mathematics) ; Production (economics) ; Chemical engineering ; Materials science ; Process engineering ; Chemistry ; Catalysis ; Biochemical engineering ; Organic chemistry ; Mechanics ; Engineering ; Mathematics ; Physics Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Copper-based nanomaterials and applications
Authors: Junfeng Chen | Vittal Bhat | Craig J. Hawker
Source: Journal of the American Chemical Society (article, 2024-03-15)
Field: Chemistry — Organic Chemistry

High-Throughput Synthesis, Purification, and Application of Alkyne-Functionalized Discrete Oligomers The development of synthetic oligomers as discrete single molecular entities with accurate control over the number and nature of functional groups along the backbone has enabled a variety of new research opportunities. From fundamental studies of self-assembly in materials science to understanding efficacy and safety profiles in biology and pharmaceuticals, future directions are significantly impacted by the availability of discrete, multifunctional oligomers. However, the preparation of diverse libraries of discrete and stereospecific oligomers remains a significant challenge. We report a novel strategy for accelerating the synthesis and isolation of discrete oligomers in a high-throughput manner based on click chemistry and simplified bead-based purification. The resulting synthetic platform allows libraries of discrete polyether oligomers to be prepared and the impact of variables such as chain length, number, and nature of side chain functionalities and molecular dispersity on antibacterial behavior examined. Significantly, discrete oligomers were shown to exhibit enhanced activity with lower toxicity compared with traditional disperse samples. This work provides a practical and scalable methodology for nonexperts to prepare libraries of multifunctional discrete oligomers and demonstrates the advantages of discrete materials in biological applications. Dispersity ; Chemistry ; Oligomer ; Combinatorial chemistry ; Alkyne ; Nanotechnology ; Scalability ; Throughput ; Click chemistry ; Side chain ; Polymer ; Computer science ; Organic chemistry ; Materials science ; Catalysis Click Chemistry and Applications ; Chemical Synthesis and Analysis ; RNA Interference and Gene Delivery
Authors: Jesús Manuel Jáquez-Muñoz | Citlalli Gaona-Tiburcio | Ce Tochtli Méndez-Ramírez | Cynthia Martínez-Ramos | Miguel Ángel Baltazar-Zamora | Griselda Santiago-Hurtado | Francisco Estupiñán-López | Laura Landa-Ruiz | Demetrio Nieves-Mendoza | Facundo Almeraya-Calderón
Source: Materials (article, 2024-08-12)
Field: Materials Science — Materials Chemistry

Electrochemical Noise Analysis: An Approach to the Effectivity of Each Method in Different Materials Corrosion deterioration of materials is a major problem affecting economic, safety, and logistical issues, especially in the aeronautical sector. Detecting the correct corrosion type in metal alloys is very important to know how to mitigate the corrosion problem. Electrochemical noise (EN) is a corrosion technique used to characterize the behavior of different alloys and determine the type of corrosion in a system. The objective of this research is to characterize by EN technique different aeronautical alloys (Al, Ti, steels, and superalloys) using different analysis methods such as time domain (visual analysis, statistical), frequency domain (power spectral density (PSD)), and frequency-time domain (wavelet decomposition, Hilbert Huang analysis, and recurrence plots (RP)) related to the corrosion process. Optical microscopy (OM) is used to observe the surface of the tested samples. The alloys were exposed to 3.5 wt.% NaCl and H<sub>2</sub>SO<sub>4</sub> solutions at room temperature. The results indicate that HHT and recurrence plots are the best options for determining the corrosion type compared with the other methods due to their ability to analyze dynamic and chaotic systems, such as corrosion. Corrosion processes such as passivation and localized corrosion can be differentiated when analyzed using HHT and RP methods when a passive system presents values of determinism between 0.5 and 0.8. Also, to differentiate the passive system from the localized system, it is necessary to see the recurrence plot due to the similarity of the determinism value. Noise impedance (Z<sub>n</sub>) is one of the best options for determining the corrosion kinetics of one system, showing that Ti CP2 and Ti-6Al-4V presented 742,824 and 939,575 Ω·cm<sup>2</sup>, while R<sub>n</sub> presented 271,851 and 325,751 Ω·cm<sup>2</sup>, being the highest when exposed to H<sub>2</sub>SO<sub>4</sub>. Corrosion ; Electrochemical noise ; Materials science ; Passivation ; Noise (video) ; Frequency domain ; Dielectric spectroscopy ; Time domain ; Metallurgy ; Electrochemistry ; Computer science ; Electrode ; Composite material ; Chemistry Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Xiaonan Wang | Jinfeng Yang | Penghua Ying | Zheyong Fan | Jin Zhang | Huarui Sun
Source: Journal of Applied Physics (article, 2024-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dissimilar thermal transport properties in <i>κ</i>-<i>Ga</i>2O3 and <i>β</i>-<i>Ga</i>2O3 revealed by homogeneous nonequilibrium molecular dynamics simulations using machine-learned potentials The lattice thermal conductivity (LTC) of Ga2O3 is an important property due to the challenge in the thermal management of high-power devices. In this work, we develop machine-learned neuroevolution potentials (NEPs) for single-crystalline β−Ga2O3 and κ−Ga2O3 and demonstrate their accuracy in modeling thermal transport properties. Combining NEP-driven homogeneous non-equilibrium molecular dynamics simulations with tensor analysis, we determine the spatial distributions of LTCs for two Ga2O3 crystals, showing dissimilar thermal behaviors. Specifically, β−Ga2O3 shows isotropic thermal transport properties, with the LTCs along [100], [010], and [001] directions being predicted to be 10.3±0.2, 19.9±0.2, and 12.6±0.2 W/(m K), respectively, consistent with previous experimental measurements. For κ−Ga2O3, our predictions suggest nearly isotropic thermal transport properties, with the LTCs along [100], [010], and [001] being estimated to be 4.5±0.1, 3.9±0.1, and 4.0±0.1 W/(m K). The reduced LTC of κ−Ga2O3 vs β−Ga2O3 stems from its restricted low-frequency phonons up to 5 THz. Furthermore, we find that the β phase exhibits a typical temperature dependence slightly stronger than ∼T−1, whereas the κ phase shows a weaker temperature dependence, ranging from ∼T−0.5 to ∼T−0.7. Isotropy ; Phonon ; Molecular dynamics ; Thermal ; Non-equilibrium thermodynamics ; Lattice (music) ; Thermal conductivity ; Condensed matter physics ; Homogeneous ; Materials science ; Phase (matter) ; Physics ; Thermodynamics ; Optics ; Quantum mechanics Ga2O3 and related materials ; ZnO doping and properties ; Thermal Expansion and Ionic Conductivity
Authors: Unarine Rambau | Nndivhaleni Anox Masevhe | Amidou Samie
Source: Inorganics (article, 2024-01-24)
Field: Materials Science — Materials Chemistry

Green Synthesis of Gold and Copper Nanoparticles by Lannea discolor: Characterization and Antibacterial Activity Green synthesis using plant extracts has emerged as an eco-friendly, clean, and viable alternative to chemical and physical approaches. Herein, the leaf, stem, and root extracts of Lannea discolor were utilized as a reducing and stabilizing agent in synthesizing gold (AuNPs) and copper (CuNPs) nanoparticles. The formation of AuNPs and CuNPs, confirmed by their color change, was characterized by UV-Vis spectroscopy (UV-Vis), scanning electron microscopy analysis, and energy-dispersive X-ray (SEM-EDX), transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FTIR), coupled with minimum inhibitory concentration (MIC) antibacterial assays. Gold nanoflowers (AuNFs), NPs, and CuNPs peaked at wavelengths of 316, 544, and 564 nm, respectively. TEM showed unexpected nanoflowers (30–97 nm) in the leaf extracts and spherical NPs (10–33 nm; 9.3–37.5) from stem and root extracts, while spherical CuNPs (20–104 nm) were observed from all the extracts. EDX confirmed the presence of metal salts, and FTIR revealed stable capping agents. AuNPs and NFs from L. discolor extracts showed appreciable antibacterial activity against Staphylococcus aureus (ATCC 25923), Escherichia coli (ATCC 25922), Pseudomonas aeruginosa (ATCC 27853), Klebsiella pneumoniae (ATCC 700603), and Bacillus subtilis (ATCC 6633) when compared to the plant extracts. At the same time, none was observed from the CuNPs. These AuNPs and CuNPs are particularly appealing in various biomedical and conductivity manufacturing applications due to their shapes and sizes and economical and environmentally friendly production. To our knowledge, this is the first study of the synthesis of gold and copper nanoparticles from L. discolor. Antibacterial activity ; Copper ; Colloidal gold ; Characterization (materials science) ; Chemistry ; Nanoparticle ; Nanotechnology ; Traditional medicine ; Materials science ; Bacteria ; Organic chemistry ; Biology ; Medicine Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Joanna Drwęska | Kornel Roztocki | Agnieszka Janiak
Source: Chemical Communications (review, 2024-12-05)
Field: Chemistry — Inorganic Chemistry

Advances in chemistry of CALF-20, a metal–organic framework for industrial gas applications The metal-organic framework CALF-20 is a super-stable adsorbent utilised for carbon dioxide capture and storage in cement plants. Furthermore, recent findings suggest its potential for various gas-related applications. In this brief review, we summarise ten years of research on CALF-20, emphasising its historical background and key findings. We discuss its flexibility, stability, processability, and tunability, detailing how these properties contribute to advancements in CALF-20 chemistry. We believe that this information will provide a better understanding of CALF-20 and assist in evaluating the potential of both novel and existing materials for gas-related applications. Chemistry ; Nanotechnology ; Environmental chemistry ; Combinatorial chemistry ; Materials science Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Phase Equilibria and Thermodynamics