jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kendall Lilly | Meichen Wang | Asuka A. Orr | Sarah E. Bondos | Timothy D. Phillips | Phanourios Tamamis
Source: Industrial & Engineering Chemistry Research (article, 2024-09-06)
Field: Materials Science — Materials Chemistry

β-Lactoglobulin Enhances Clay and Activated Carbon Binding and Protection Properties for Cadmium and Lead The removal of heavy metals from wastewater remains a challenge due to the limitations of current remediation methods. This study aims to develop multicomponent composites as inexpensive and environmentally friendly sorbents with enhanced capture of cadmium (Cd) and lead (Pb). The composites are based on calcium montmorillonite (CM) and activated carbon (AC) because of their proven effectiveness as sorbents for diverse toxins in environmental settings. In this study, we used a combination of computational and experimental methods to delineate that β-lactoglobulin enhances CM and AC binding and protection properties for Cd and Pb. Modeling and molecular dynamics simulations investigated the formation of material systems formed by CM and AC in complex with β-lactoglobulin and predicted their capacity to bind heavy metal ions at neutral pH conditions. Our simulations suggest that the enhanced binding properties of the material systems are attributed to the presence of several binding pockets formed by β-lactoglobulin for the two heavy metal ions. At neutral pH conditions, divalent Cd and Pb shared comparable binding propensities in all material systems, with the former being consistently higher than the latter. To validate the interactions depicted in simulations, two ecotoxicological models (<i>L. minor</i> and <i>H. vulgaris</i>) were exposed to Cd, Pb, and a mixture of the two. The inclusion of CM-lactoglobulin (β-lactoglobulin amended CM) and AC-lactoglobulin (β-lactoglobulin amended AC) at 0.05-0.2% efficiently and dose-dependently reduced the severe toxicity of metals and increased the growth parameters. This high efficacy of protection shown in the ecotoxicological models may result from the numerous possible interaction pockets of the β-lactoglobulin-amended materials depicted in simulations. The ecotoxicological models support the agreement with computations. This study serves as a proof of concept on how computations in tandem with experiments can be used in the design of multicomponent clay- and carbon-based sorbent amended systems with augmented functionalities for particular toxins. Cadmium ; Environmental remediation ; Chemistry ; Metal ; Metal ions in aqueous solution ; Divalent ; Montmorillonite ; Chemical engineering ; Adsorption ; Activated carbon ; Molecular dynamics ; Wastewater ; Lead (geology) ; Heavy metals ; Environmental chemistry ; Inorganic chemistry ; Contamination ; Physical chemistry ; Organic chemistry ; Environmental engineering ; Computational chemistry ; Environmental science ; Geology Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity ; Adsorption and biosorption for pollutant removal
Authors: Todsapol Kajornprai | Jiradet Sringam | Anucha Seejuntuek | Dechmongkhon Kaewsuwan | Nuntaporn Kamonsutthipaijit | Sirinart Chio‐Srichan | Nitinat Suppakarn | Tatiya Trongsatitkul
Source: Journal of Polymer Science (article, 2024-10-23)
Field: Materials Science — Biomaterials

Crystal Evolution of Amorphous Poly(lactic acid) During Simultaneous Multi‐step Tensile Deformation and Annealing ABSTRACT The cold‐crystallization and crystal evolution of amorphous poly(lactic acid) (PLA) are analyzed during multistep tensile deformation and annealing at 70°C using in situ synchrotron wide‐angle X‐ray scattering (WAXS) measurements. The 2D‐WAXS diffraction pattern reveals that the PLA crystalline structure forms perpendicular to the draw direction. The annealing process lets to a rearrangement of the crystalline structure, while the stretching causes crystal contraction. Both WAXS and FTIR analyses confirm that the crystals developed through stretching and annealing are in the α′‐form. The crystallinity of PLA increases with higher deformation strains and longer annealing times. The orientation degree of both crystalline and amorphous phases of PLA, as indicated by the Hermans orientation factor and dichroic ratio of 956 cm −1 band (evaluated by WAXS and polarized FTIR analysis, respectively) also increase. The enhanced cold‐crystallization ability of PLA is attributed to the synergistic effect of tensile deformation and annealing, rather than either technique alone. The unusual crystallization phenomenon observed during multistep tensile deformation coupled with annealing provides valuable insights into the crystallization and crystal evolution of PLA. Annealing (glass) ; Amorphous solid ; Ultimate tensile strength ; Materials science ; Lactic acid ; Deformation (meteorology) ; Composite material ; Crystallography ; Chemical engineering ; Chemistry ; Geology ; Bacteria ; Engineering biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Bone Tissue Engineering Materials
Authors: Margarita Reit | N. Krug | Jan‐Christoph Zarges | Hans‐Peter Heim
Source: Biopolymers (article, 2024-12-06)
Field: Materials Science — Biomaterials

Evaluation of the Activation Energy for Pyrolytic Degradation of Poly‐L‐Lactide (<scp>PLA</scp>) During Artificially Accelerated Aging In the course of this study, the pyrolytic degradation characteristics of three poly(lactic acid) (PLA) types were investigated under inert conditions using dynamic thermogravimetric analysis (TGA) across the temperature range of 23°C-600°C with four heating rates. Specifically, the activation energy and its implications were determined at different stages of degradation. For this purpose, a comparative analysis of various isoconversional methods, including Kissinger, Flynn-Wall-Ozawa (FWO), Friedman, and Kissinger-Akahira-Sunnose (KAS) was undertaken to evaluate the reliability of each. The results indicate a decrease in thermal stability, indicated by a shift of the derived mass loss curves to lower temperatures, as confirmed by an increased water content and decreased crystallinity of the test specimen during aging. The study also highlights that if crystallinity and moisture content increase moderately, the thermal degradation curves remain unchanged. Additionally, kinetic analyses using mentioned models indicate a multi-step degradation process of PLA. The activation energy fluctuates with the conversion rate, suggesting complex underlying kinetics. These findings emphasize the need for dynamic adjustment of predictive models for material lifespan. The three PLA types were characterized by Differential Scanning Calorimetry (DSC), moisture absorption measurement and Gel permeation chromatography (GPC). Crystallinity ; Activation energy ; Differential scanning calorimetry ; Thermogravimetric analysis ; Gel permeation chromatography ; Chemistry ; Degradation (telecommunications) ; Pyrolytic carbon ; Lactide ; Chemical engineering ; Polymer chemistry ; Kinetics ; Thermal stability ; Polymer ; Pyrolysis ; Organic chemistry ; Polymerization ; Thermodynamics ; Crystallography biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Bone Tissue Engineering Materials
Authors: Sheng-Yu Lin | Naveed Ahmad | Chung‐Feng Jeffrey Kuo
Source: Polymers (article, 2024-02-07)
Field: Chemistry — Organic Chemistry

Study of Synthesis of Dual-Curing Thermoplastic Polyurethane Hot-Melt Adhesive and Optimization by Using Gray Relational Analysis to Apply in Fabric Industry to Solve Seamless Bonding Issues People wear clothes for warmth, survival and necessity in modern life, but in the modern era, eco-friendliness, shortened production times, design and intelligence also matter. To determine the relationship between data series and verify the proximity of each data series, a gray relational analysis, or GRA, is applied to textiles, where seamless bonding technology enhances the bond between components. In this study, a polyurethane prepolymer, 2-hydroxyethyl acrylate (2-HEA) as an end-capping agent and n-octyl acrylate (ODA) as a photoinitiator were used to synthesize a dual-curing polyurethane hot-melt adhesive. Taguchi quality engineering and a gray relational analysis were used to discuss the influence of different mole ratios of NCO:OH and the effect of the molar ratio of the addition of octyl decyl acrylate on the mechanical strength. The Fourier transform infrared spectroscopy (FTIR) results showed the termination of the prepolymer's polymerization reaction and the C=O peak intensity at 1730 cm<sup>-1</sup>, indicating efficient bonding to the main chain. Advanced Polymer Chromatography (APC) was used to investigate the high-molecular-weight (20,000-30,000) polyurethane polymer bonded with octyl decyl acrylate to achieve a photothermosetting effect. The thermogravimetric analysis (TGA) results showed that the thermal decomposition temperature of the polyurethane hot-melt adhesive also increased, and they showed the highest pyrolysis temperature (349.89 °C) for the polyhydric alcohols. Furthermore, high peel strength (1.68 kg/cm) and shear strength (34.94 kg/cm<sup>2</sup>) values were detected with the dual-cure photothermosetting polyurethane hot-melt adhesive. The signal-to-noise ratio was also used to generate the gray relational degree. It was observed that the best parameter ratio of NCO:OH was 4:1 with five moles of monomer. The Taguchi quality engineering method was used to find the parameters of single-quality optimization, and then the gray relation calculation was used to obtain the parameter combination of multi-quality optimization for thermosetting the polyurethane hot-melt adhesive. The study aims to meet the requirements of seamless bonding in textile factories and optimize experimental parameter design by setting target values that can effectively increase production speed and reduce processing time and costs as well. Adhesive ; Curing (chemistry) ; Thermoplastic ; Materials science ; Composite material ; Polyurethane ; Gray (unit) ; Grey relational analysis ; Thermoplastic polyurethane ; Polymer science ; Computer science ; Process engineering ; Mathematics ; Engineering Photopolymerization techniques and applications ; Epoxy Resin Curing Processes ; Polymer composites and self-healing
Authors: Anca Peter | Lucica Maria Pop | Leonard Mihaly Cozmuța | Camelia Nicula | Anca Mihaly Cozmuța | Goran Dražić | Klára Magyari | Marieta Mureșan-Pop | Milica Todea | Lucian Baia
Source: Food Chemistry X (article, 2024-11-30)
Field: Materials Science — Biomaterials

Beeswax-poly(vinyl alcohol) composite films for bread packaging The study aimed to improve the barrier characteristics of polyvinyl alcohol (PVA) film by adding beeswax (BW) and glycerin and by heat treatment in order to become a potential suitable material for bread packaging. XRD, FTIR and XPS showed new cross-links between PVA and beeswax demonstrating the composite nature of the film. TGA-DTA showed that glycerin reduced the dehydration and that the beeswax improved theirs thermal stability. The best PVA-beeswax film formula has water vapor permeability (WVP) only 7.5 times higher than that of polyethylene (PE), while PVA is 29 times more permeable. The correlation coefficients, linear (MLR) and stepwise (SR) regression modelling showed a direct correlation between WVP, solubility in food simulants, swelling capacity and biodegradability. Principal Component Analysis (PCA) demonstrated that the analyzed films have different behavior from PE, and among them the most similar is that of the PVA with 2 g of beeswax and no glycerin sample. This film type also showed efficiency in bread packaging. Vinyl alcohol ; Beeswax ; Composite number ; Materials science ; Alcohol ; Composite material ; Polymer science ; Chemistry ; Organic chemistry ; Wax ; Polymer Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites
Authors: Jiřina Vontorová | Petr Mohyla | Kateřina Kreislová
Source: Coatings (article, 2024-04-17)
Field: Materials Science — Materials Chemistry

Quality of Zinc Coating Formed on Structural Steel by Hot-Dip Galvanizing after Surface Contamination This paper deals with the evaluation of the surface of structural steel whose samples were deliberately contaminated with transparent spray primer, adhesive label glue, and welding sprays prior to hot-dip galvanizing. The galvanized samples were studied by optical microscopy, GDOES, adhesion tests, and condensation humidity tests. The effect of surface contamination on the quality of the zinc coating was found to be significant. In some cases, the zinc coating is damaged (after contamination with welding sprays), in others, it is completely absent (after contamination with spray primer or adhesive label glue). Galvanization ; Contamination ; Coating ; Materials science ; Metallurgy ; Zinc ; Primer (cosmetics) ; GLUE ; Adhesive ; Welding ; Adhesion ; Composite material ; Layer (electronics) ; Chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Material Properties and Failure Mechanisms
Authors: Maria Patrice Lajom | Joseph Paul Remigio | Edwin R. Arboleda | Rhen John Rey Sacala
Source: Journal of Engineering and Sustainable Development (article, 2024-07-01)
Field: Chemistry — Analytical Chemistry

Design and Development of Eggplant Fruit and Shoot Borer (Leucinodes Orbonalis) Detector Using Near-Infrared Spectroscopy An Eggplant Fruit and Shoot Borer (EFSB) is a disease that affects the entirety of the eggplant fruit if not detected. Hence, a detector was proposed in the form of a handheld gun. It was designed and developed to non-invasively classify eggplant fruits that are non-infested and infested with EFSB. Using an Arduino Nano as its microcontroller and a near-infrared spectroscopy (NIRS) module, insect infestation is determined and displayed through its OLED display. Measured reflectance data through the NIRS module of the detector is then stored inside a MicroSD module for further use. Since the prototype was developed for online monitoring, portability was given of utmost importance, pattering the design in the form of a handheld gun, inside of which was powered by a 9V rechargeable battery. The 3D-printed chassis of the detector houses the aforementioned components and modules, alongside with switches for power and near-infrared detection. Through Support Vector Machine (SVM), the classifier model was trained and developed using Jupyter and was extracted as a C++ code for the Arduino Nano module. Compared with a farmer's traditional performance in terms of accuracy, precision, and speed, the prototype performed better with an accuracy of 84%, precision of 72.83%, and an average speed of 9.736 seconds. Detector ; Computer science ; Microcontroller ; Support vector machine ; Computer hardware ; Environmental science ; Artificial intelligence ; Telecommunications Spectroscopy and Chemometric Analyses ; Date Palm Research Studies
Authors: Vanessa Labet | Antoine Geoffroy-Neveux | M. E. Alikhani
Source: Journal of Molecular Modeling (article, 2024-10-04)
Field: Chemistry — Physical and Theoretical Chemistry

How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field Proton ; Delocalized electron ; Chemical physics ; Chemistry ; Intermolecular force ; Topology (electrical circuits) ; Electric field ; Crystallography ; Physics ; Molecular physics ; Molecule ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Molecular Junctions and Nanostructures ; Porphyrin and Phthalocyanine Chemistry
Authors: Yanru Yin | Mengmeng Jiang | Lianhua Tian
Source: Heliyon (article, 2024-01-20)
Field: Materials Science — Materials Chemistry

Novel phosphor GdY2SbO7 co-dope with Eu3+ and Bi3+ for optical thermometer A series of GdY<sub>2</sub>SbO<sub>7</sub>:Bi<sup>3+</sup>, Eu<sup>3+</sup> phosphors were prepared using the conventional solid-state reaction. In this study, the photoluminescence properties and temperature sensitivity of the samples were investigated. When Bi<sup>3+</sup> and Eu<sup>3+</sup> were codoped into GdY<sub>2</sub>SbO<sub>7</sub>, the intensity of Bi<sup>3+</sup> decreased with increasing Eu<sup>3+</sup> concentration, indicating a potential energy transfer from Bi<sup>3+</sup> to Eu<sup>3+</sup>. To examine the temperature sensitivity of the sample, its emission spectrum was investigated in the range of 300-500 K. Based on different temperature dependences of Bi<sup>3+</sup> and Eu<sup>3+</sup>, the relative sensitivity (<i>S</i><sub>r</sub>) and absolute sensitivity (<i>S</i><sub>a</sub>) of the samples were calculated using the fluorescence intensity ratio (FIR) and thermochromic methods. In FIR modes, <i>S</i><sub>r</sub> based on I<sub>Eu</sub><sup>3+</sup>/I<sub>Bi</sub><sup>3+</sup> reached 1.26 % K<sup>-1</sup> at 500 K, while <i>S</i><sub>r</sub> on double excitation method reached 1.36 % K<sup>-1</sup> at 340 K. In addition, according to the thermochromic properties of GdY<sub>2</sub>SbO<sub>7</sub>:Bi<sup>3+</sup>, Eu<sup>3+</sup> phosphor, the temperature-sensing ability of the sample was investigated, and <i>S</i><sub>r</sub> reached a maximum value of 0.5996 % K<sup>-1</sup> at 300 K. Phosphor ; Thermometer ; Materials science ; Analytical Chemistry (journal) ; Optoelectronics ; Chemistry ; Physics ; Chromatography ; Thermodynamics Luminescence Properties of Advanced Materials ; Gas Sensing Nanomaterials and Sensors ; Radiation Detection and Scintillator Technologies
Authors: Kenza Elhachemi | Habib Khellafi | Mostefa Bendouba | Abdelkader Djebli
Source: Materials Research Express (article, 2024-07-01)
Field: Materials Science — Biomaterials

Quantification of Young's modulus of kaolin, sodalite and nanocomposite based polycaprolactone/sodalite using atomic force microscopy Abstract The mechanical properties of clays, zeolite, and nanocomposite reinforced by these minerals are unique regarding their states and functions. Nevertheless, it is difficult to acknowledge the degrees of mechanical properties because of the nano-size of these materials and the broad distribution of these properties. This study aims to the quantification of Young’s modulus of three materials, namely kaolin, sodalite, and nanocomposite PCL/sodalite using the atomic force microscope (AFM). The Oliver-Pharr and Hertz models are considered for this quantification. The values of these modulus ranging from 11.19 to 69.15 GPa for the Oliver-Pharr model and 10.89 to 127.09 GPa for Hertz model (kaolin). On the other side, the Young’s modulus of sodalite varies between 69.02 and 12.01 GPa for the Hertz and the Oliver-Pharr models (sodalite). This modulus for nanocomposite ranges from 1.75 to 6.66 GPa and 1.63 to 45.36 GPa for the cited models, This research presents a simple and easy way to calculate this modulus without resorting to Nano-indentation. Moreover, this technique was also used to investigate the morphology of these materials. Therefore, it was deduced that the mechanical and morphological properties of the studied materials are completely different, especially nanocomposites, even though they have the same origin, which is kaolinite. Sodalite ; Nanocomposite ; Atomic force microscopy ; Materials science ; Polycaprolactone ; Composite material ; Modulus ; Crystallography ; Chemical engineering ; Chemistry ; Nanotechnology ; Zeolite ; Polymer ; Organic chemistry ; Engineering ; Catalysis Clay minerals and soil interactions ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Mehmet Emin Ergün | Rıfat Kurt | Ahmet Can | İsmail Özlüsoylu | Evren Ersoy Kalyoncu
Source: Polymers (article, 2024-09-04)
Field: Materials Science — Polymers and Plastics

Optimized Eco-Friendly Foam Materials: A Study on the Effects of Sodium Alginate, Cellulose, and Activated Carbon This study focuses on optimizing the physical and mechanical properties of foam materials produced with the addition of sodium alginate as the matrix, and cellulose and activated carbon as fillers. Foam materials, valued for their lightweight and insulation properties, are typically produced from synthetic polymers that pose environmental risks. To mitigate these concerns, this study investigates the potential of natural, biodegradable polymers. Various foam formulations were tested to evaluate their density, compression modulus, and thermal conductivity. The results indicated that an increase in activated carbon content enhanced thermal stability, as indicated by higher Ti% and Tmax% values. Additionally, a higher concentration of sodium alginate and activated carbon resulted in higher foam density and compressive modulus, while cellulose exhibited a more intricate role in the material's behavior. In the optimal formula, where the sum of the component percentages totals 7.6%, the percentages (e.g., 0.5% sodium alginate, 5% cellulose, and 2.1% activated carbon) are calculated based on the weight/volume (<i>w</i>/<i>v</i>) ratio of each component in the water used to prepare the foam mixture. These results indicate that natural and biodegradable polymers can be used to develop high-performance, eco-friendly foam materials. Sodium alginate ; Cellulose ; Environmentally friendly ; Activated carbon ; Carbon nanofoam ; Materials science ; Chemical engineering ; Sodium ; Waste management ; Composite material ; Chemistry ; Adsorption ; Organic chemistry ; Porosity ; Metallurgy Polymer composites and self-healing ; biodegradable polymer synthesis and properties ; Polymer Foaming and Composites
Authors: Chao Jiang | Jicheng Guo | David Andersson | Daniel Schwen | Chris J. Benmore | Nathaniel C. Hoyt | B.W. Spencer
Source: Journal of Molecular Liquids (article, 2024-04-29)
Field: Materials Science — Materials Chemistry

Predicting thermophysical properties of molten salts in the MgCl2-NaCl-KCl-LiCl system with a shell-model potential Eutectic system ; Chemistry ; Ternary operation ; Thermodynamics ; Molten salt ; Molecular dynamics ; Pair potential ; Interatomic potential ; Inorganic chemistry ; Computational chemistry ; Alloy ; Organic chemistry Thermal Expansion and Ionic Conductivity ; Ionic liquids properties and applications ; Advanced Battery Materials and Technologies