jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Éliane Espuche
Source: Polymer Testing (article, 2023-06-16)
Field: Materials Science — Polymers and Plastics

Nanocomposites for gas barrier applications: Governing factors, single and coupled effects, new routes to optimise the function properties The objectives of this feature paper are to analyse, from our work results, gas barrier properties of nanocomposites made from different nanofiller types and synthesis routes. An overview of the governing parameters will be made and it will be shown how these different parameters can be adapted or combined to optimise these functional properties. It will also be demonstrated the interest of modelling approaches (going from analytical to numerical 3D finite element modelling) when used in complementarity with experimental studies for a better understanding of the transport mechanisms involved as for the determination of the most suitable morphologies for a given function property level. The interest of exploiting gas transport as a tool to probe the materials, especially the interphases, will also be highlighted. Finally new development routes under investigation will be given. Materials science ; Complementarity (molecular biology) ; Nanocomposite ; Function (biology) ; Finite element method ; Biochemical engineering ; Nanotechnology ; Computer science ; Engineering ; Structural engineering Polymer Nanocomposites and Properties ; Advanced ceramic materials synthesis ; Silicone and Siloxane Chemistry
Authors: Jie Hou | Xiaohong Zhang | Ying Guo | Ruizhi Zhang | Meng Guo
Source: Scientific Reports (article, 2023-05-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design of electromagnetic metasurface using two dimensional crystal nets Metasurfaces are of great interest as they exhibit unique electromagnetic properties. Currently, metasurface design focuses on generating new meta-atoms and their combinations. Here a topological database, reticular chemistry structure resource (RCSR), is introduced to bring a new dimension and more possibilities for metasurface design. RCSR has over 200 two-dimensional crystal nets, among which 72 are identified as suitable for metasurface design. Using a simple metallic cross as the metaatom, 72 metasurfaces are constructed from the atom positions and lattice vectors of the crystal nets templates. The transmission curves of all the metasurfaces are calculated using the finite-difference time-domain method. The calculated transmission curves have good diversity, showing that the crystal nets approach is a new engineering dimension for metasurface design. Three clusters are found for the calculated curves using the K-means algorithm and principal component analysis. The structure-property relationship between metasurface topology and transmission curve is investigated, but no simple descriptor has been found, indicating that further work is still needed. The crystal net design approach developed in this work can be extended to three-dimensional design and other types of metamaterials like mechanical materials. Metamaterial ; Topology (electrical circuits) ; Lattice (music) ; Crystal (programming language) ; Computer science ; Physics ; Optics ; Mathematics ; Acoustics Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Molecular Communication and Nanonetworks
Authors: Yipeng Peng | Rigelesaiyin Ji | Thanh G. Phan | Xiang Chen | Ning Zhang | Shuozhi Xu | Ashraf Bastawros | Liming Xiong
Source: Crystals (article, 2023-08-17)
Field: Materials Science — Metals and Alloys

Effect of a Long-Range Dislocation Pileup on the Atomic-Scale Hydrogen Diffusion near a Grain Boundary in Plastically Deformed bcc Iron In this paper, we present concurrent atomistic-continuum (CAC) simulations of the hydrogen (H) diffusion along a grain boundary (GB), nearby which a large population of dislocations are piled up, in a plastically deformed bi-crystalline bcc iron sample. With the microscale dislocation slip and the atomic structure evolution at the GB being simultaneously retained, our main findings are: (i) the accumulation of tens of dislocations near the H-charged GB can induce a local internal stress as high as 3 GPa; (ii) the more dislocations piled up at the GB, the slower the H diffusion ahead of the slip–GB intersection; and (iii) H atoms diffuse fast behind the pileup tip, get trapped within the GB, and diffuse slowly ahead of the pileup tip. The CAC simulation-predicted local H diffusivity, Dpileup−tip, and local stresses, σ, are correlated with each other. We then consolidate such correlations into a mechanics model by considering the dislocation pileup as an Eshelby inclusion. These findings will provide researchers with opportunities to: (a) characterize the interplay between plasticity, H diffusion, and crack initiation underlying H-induced cracking (HIC); (b) develop mechanism-based constitutive rules to be used in diffusion–plasticity coupling models for understanding the interplay between mechanical and mass transport in materials at the continuum level; and (c) connect the atomistic deformation physics of polycrystalline materials with their performance in aqueous environments, which is currently difficult to achieve in experiments. Grain boundary ; Microscale chemistry ; Materials science ; Dislocation ; Plasticity ; Condensed matter physics ; Atomic units ; Crystallite ; Slip (aerodynamics) ; Hydrogen ; Chemical physics ; Crystallography ; Metallurgy ; Composite material ; Physics ; Thermodynamics ; Chemistry ; Microstructure Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties ; Fusion materials and technologies
Authors: Aleksey Kudreyko | Vladimir G. Chigrinov
Source: Crystals (article, 2023-12-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optical Biosensing of Polarized Light Interactions between liquid crystal molecules and target analytes open up various biosensing applications for quick screening and point-of-care applications. In this review, we categorized biosensors by type, depending on the liquid crystal mesophase, and considered several applications for the detection of biomolecules, point-of-care diagnostics and environmental monitoring. We also discuss interactions between polarized light and target pathogens dispersed in biological fluids, which result in the change of the polarization state. An array of the Stokes parameters can be compared with the pattern, and a proper pathogen can be manifested. We suggest that a combination of a micropolarizer array and a complementary metal oxide semiconductor sensor is an optimal setup for the detection of pathogens. Herein, we discuss the working principles of liquid crystal biosensors and their fabrication principles. In addition, relevant theoretical and practical issues related to liquid crystal biosensors are outlined. In general, this review gives an in-depth survey of the research on liquid crystal-based sensors, making it easier for researchers to locate their niche and make contributions to this subject from multiple viewpoints. Biosensor ; Nanotechnology ; Liquid crystal ; Biomolecule ; Mesophase ; Materials science ; Optoelectronics Liquid Crystal Research Advancements ; Photonic and Optical Devices ; Lipid Membrane Structure and Behavior
Authors: Hao Wang | Chaobo Dong | Yaliang Gui | Jiachi Ye | Salem Altaleb | Martin Thomaschewski | Behrouz Movahhed Nouri | Bhimgoud Patil | Hamed Dalir | Volker J. Sorger
Source: arXiv (Cornell University) (preprint, 2023-05-15)
Field: Materials Science — Materials Chemistry

Self-powered Broadband Photodetector on Flexible Substrate from Visible to Near Infrared Wavelength Van der Waals (vdWs) heterostructures assembled by stacking 2D crystal layers have proven to be a new material platform for high-performance optoelectronic applications such as thin film transistors, photodetectors, and emitters. Here, we demonstrate a novel device with strain tuning capabilities using MoS2/Sb2Te3 vdWs p-n heterojunction devices designed for photodetection in the visible to near-infrared spectrum. The heterojunction devices exhibit remarkable characteristics, such as a low dark current in the range of a few picoamperes and a high photoresponsivity of 0.12 A/W. Furthermore, the proposed devices exhibit exceptional tunability when subjected to a compressive strain of up to 0.3%. By introducing strain at the interface of the heterojunction, the materials bandgap is affected resulting in a significant change in the band structure of the heterojunction. This leads to a change in the detectors optical absorption characteristics improving the responsivity of the device. The proposed strain-induced engineering of the electronic and optical properties of the stacked 2D crystal materials allows tuning of the optoelectronic performance of vdWs devices for high-performance and low-power consumption applications for applications like wearable sensors and flexible electro-optic circuits. Optoelectronics ; Materials science ; Photodetector ; Heterojunction ; Responsivity ; Stacking ; Photodetection ; Substrate (aquarium) ; Infrared ; Band gap ; Visible spectrum ; Optics 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Thermoelectric Materials and Devices
Authors: Sören Rust | Werner Pauer
Source: Journal of Polymer Research (article, 2023-05-30)
Field: Chemistry — Organic Chemistry

Formulation and process determined fouling prediction for the continuous emulsion co polymerisation of vinyl acetate Abstract Fouling is challenging for the industrial implementation of continuous emulsion polymerisations. A requirement for the development of successful anti-fouling concepts is an in-depth understanding of the processes involved in fouling and the knowledge of the main influencing factors. In this work, an experiment-based strategy was developed for the quantification of fouling trends and in order to calculate the expected fouling intensities during the continuous emulsion polymerisation of vinyl acetate copolymers. These, then, can be correlated with the direct process parameters temperature, initiator and emulsifier content and comonomer ratio. The expected fouling tendency for formulations could be determined in the investigated range with an accuracy of ± 15% referred to experimental validations. Comonomer ; Vinyl acetate ; Fouling ; Materials science ; Emulsion polymerization ; Emulsion ; Chemical engineering ; Work (physics) ; Process (computing) ; Copolymer ; Process engineering ; Polymer chemistry ; Thermodynamics ; Composite material ; Chemistry ; Polymer ; Computer science ; Membrane ; Engineering Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties
Authors: Rahmatullah Kazimi | Deepika Saxena
Source: Plant Science Today (review, 2023-04-14)
Field: Materials Science — Biomaterials

Significance of chitosan foliar spraying on the growth and yield of vegetable crop under protected cultivation: A Review Chitosan is a naturally occurring substance that is manufactured industrially from crab shells. It has been used as a better material for improving vegetable growth and yields, as well as a protective mechanism against fungi, bacteria and viruses. Because of its excellent biocompatibility, biodegradability and bioactivity, the biopolymer "Chitosan" has generated a lot of interest for its potential wide application in agriculture. Chitosan acts as an inducer in many species of plants. It not only works by triggering the immune system of plants, but it also enhances crop yields. Chitosan increased plant efficacy in reducing the negative effect of adverse circumstances as well as plant growth. The main objective of this review paper is to synthesize the most recent literature on the influence of chitosan foliar spraying on the development and yield properties of various vegetables, as well as to foster academic collaboration.. For instance, 100 ppm level of foliar spraying of chitosan have effects on the average plant height, medium number of leaves, area of leaves, the content of chlorophyll and fruits weight of tomato plant growth parameters, whereas chitosan at 4 mL per litre improved the minerals situation in cucumber and this substance also significantly lowered the damaging Powdery mildew in okra. This study demonstrates the beneficial effect of foliar spraying chitosan in conjunction with other chemical substances on plants. The current research has been done for future studies aimed at improving the foliar application of chitosan for horticultural production, particularly vegetable yield and growth. Chitosan ; Yield (engineering) ; Powdery mildew ; Crop ; Agronomy ; Horticulture ; Plant growth ; Chemistry ; Biology ; Food science ; Materials science Nanocomposite Films for Food Packaging ; Plant Growth Enhancement Techniques
Authors: Nicolas Folastre | Junhao Cao | Gozde Oney | Sunkyu Park | Arash Jamali | Christian Masquelier | Laurence Croguennec | M. Véron | E.F. Rauch | Arnaud Demortière
Source: Research Square (preprint, 2023-12-13)
Field: Materials Science — Surfaces, Coatings and Films

Adaptive Diffraction Image Registration for 4D-STEM to optimize ACOM Pattern Matching Computer science ; Orientation (vector space) ; Diffraction ; Gaussian ; Pixel ; Artificial intelligence ; Materials science ; Pattern recognition (psychology) ; Optics ; Mathematics ; Physics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Geophysical and Geoelectrical Methods
Authors: Pegah Ghiasvandnia | Milad Sheydaei | Milad Edraki
Source: Food Science and Engineering Research (article, 2023-04-03)
Field: Chemistry — Analytical Chemistry

Evaluation of toxic metals content and microbial contamination of parsley (Petroselinum crispum) prepared from local farms in Kushal and Layalestan regions (Lahijan city, north of Iran Toxic metals are one of the important environmental contaminants that have been created for humans with the development of societies. These toxic metals with high stability and accumulative properties can cause many problems. Due to the low price of parsley (Petroselinum crispum) and the high use of it by local people (North of Iran) in their meals, this study evaluated the contamination of parsley. Therefore, the amount of toxic metals including arsenic (As), cadmium (Cd), lead (Pb), and mercury (Hg) in parsley prepared from local farms in Kushal and Layalestan regions (Lahijan city, North Iran) was evaluated. On the other hand, bacteria and fungi, which are also known as pathogens, are harmful to human health. Hence, all samples were evaluated for microbial contamination (total microbial count). For this purpose, three samples of parsley were prepared from each region (local farm), and the content of toxic metals and microbial contamination was investigated. The results showed that the samples of a farm had toxic metals and microbial contamination beyond the standard due to its proximity to the main road and the mine. Contamination ; Heavy metals ; Environmental science ; Chemistry ; Environmental chemistry ; Biology ; Ecology Heavy Metals in Plants
Authors: Hossein Zargarnezhad | Dennis Wong | C.N. Catherine Lam | Edouard Asselin
Source: ChemRxiv (preprint, 2023-10-18)
Field: Materials Science — Materials Chemistry

Long-term performance of epoxy-based coatings: Hydrothermal exposure We examined the effects of prolonged exposure to high temperature and water on epoxy-based powder barrier coatings applied to steel panels, which are commonly used in many industrial applications including oil & gas pipelines. The coatings’ performance was evaluated over 85 weeks at 65°C using deionized water. We also compared the mass transport properties of free-standing coating films with the barrier performance of the coated steel panels. This research lays the groundwork for predicting cumulative damage and time-dependent barrier performance of defect-free coating systems. Despite the fact that these coating systems are intended for decades of in-service use, we found that degradation effects caused by permeant sorption within the coatings can be detected as early as 8 weeks in the ageing process. The first 200 days of exposure emerged as critical for underlying corrosion reactions, marking the completion of epoxy network degradation and the onset of a steady state in mass transport mechanisms. Despite the protective barrier coatings, we observed readily occurring under-coating oxidation of the steel substrate after 182 days, as confirmed by cross-sectional and focused ion beam milling analysis. We also analyzed the adhesion strength of the coated panels over time. The epoxy-based coating’s pull-off strength declines rapidly due to water-induced plasticization, but the adhesion properties of the epoxy network show a slight recovery due to secondary cross-linking by Type II bound water. This study underscores the complexity associated with predicting the time-to-failure for epoxy coating systems. However, the data and analyses provided herein offer valuable insights into the implications of extreme exposure conditions, aiding in the construction of lifetime predictions using a stochastic process. In real-world scenarios, pipelines undergo various fluctuations in parameters like temperature and humidity, potentially leading to failure. A deterministic physical/chemical model under simplified conditions can serve as input for the probability distribution function of future failure events. Epoxy ; Coating ; Materials science ; Composite material ; Degradation (telecommunications) ; Corrosion ; Plasticizer ; Focused ion beam ; Ion ; Chemistry Corrosion Behavior and Inhibition ; Structural Integrity and Reliability Analysis ; Concrete Corrosion and Durability
Authors: Ahmed K. B. Aljohani | Waheed Ali Zaki El Zaloa | Mohamed Alswah | Mohamed A. Seleem | Mohamed M. Elsebaei | Ashraf H. Bayoumi | Ahmed El-morsy | Mohammed Almaghrabi | Aeshah A. Awaji | Ali Hammad | Marwa Alsulaimany | Hany E. A. Ahmed
Source: International Journal of Molecular Sciences (article, 2023-10-09)
Field: Chemistry — Organic Chemistry

Development of Novel Class of Phenylpyrazolo[3,4-d]pyrimidine-Based Analogs with Potent Anticancer Activity and Multitarget Enzyme Inhibition Supported by Docking Studies Phenylpyrazolo[3,4-<i>d</i>]pyrimidine is considered a milestone scaffold known to possess various biological activities such as antiparasitic, antifungal, antimicrobial, and antiproliferative activities. In addition, the urgent need for selective and potent novel anticancer agents represents a major route in the drug discovery process. Herein, new aryl analogs were synthesized and evaluated for their anticancer effects on a panel of cancer cell lines: MCF-7, HCT116, and HePG-2. Some of these compounds showed potent cytotoxicity, with variable degrees of potency and cell line selectivity in antiproliferative assays with low resistance. As the analogs carry the pyrazolopyrimidine scaffold, which looks structurally very similar to tyrosine and receptor kinase inhibitors, the potent compounds were evaluated for their inhibitory effects on three essential cancer targets: EGFR<sup>WT</sup>, EGFR<sup>T790M</sup>, VGFR2, and Top-II. The data obtained revealed that most of these compounds were potent, with variable degrees of target selectivity and dual EGFR/VGFR2 inhibitors at the IC<sub>50</sub> value range, i.e., 0.3-24 µM. Among these, compound <b>5i</b> was the most potent non-selective dual EGFR/VGFR2 inhibitor, with inhibitory concentrations of 0.3 and 7.60 µM, respectively. When <b>5i</b> was tested in an MCF-7 model, it effectively inhibited tumor growth, strongly induced cancer cell apoptosis, inhibited cell migration, and suppressed cell cycle progression leading to DNA fragmentation. Molecular docking studies were performed to explore the binding mode and mechanism of such compounds on protein targets and mapped with reference ligands. The results of our studies indicate that the newly discovered phenylpyrazolo[3,4-<i>d</i>]pyrimidine-based multitarget inhibitors have significant potential for anticancer treatment. Docking (animal) ; Chemistry ; Pyrimidine ; Biochemistry ; Growth inhibition ; Antiparasitic ; Enzyme ; Cell growth ; Cytotoxicity ; Cell cycle checkpoint ; Drug discovery ; Cell cycle ; Stereochemistry ; In vitro ; Apoptosis Synthesis and biological activity ; Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms
Authors: A. A. El-Saady | M.M. El-Nahass | N. Roushdy | Dalia M. Abdel Basset | A.A.M. Farag
Source: SN Applied Sciences (article, 2023-10-13)
Field: Materials Science — Polymers and Plastics

Fabrication, electrical performance analysis and photovoltaic characterization of β-H2Pc/p-Si heterojunction for solar cell device applications Abstract The aim of this study was to explore the potential of nanocrystalline β-metal-free phthalocyanine (β-H 2 Pc) in optoelectronics, particularly for the creation of a β-H 2 Pc/p-Si heterojunction. With a focus on photovoltaic performance, the present work aimed to assess its thermal stability, crystalline structure, optical characteristics, electrical behavior, and applicability in optoelectronic applications. We successfully fabricated a β-H 2 Pc/p-Si heterojunction at room temperature using a conventional high-vacuum thermal evaporation method, offering a practical approach for integrating these materials into electronic devices. Thermal gravimetric Assessment (TGA) confirmed β-H 2 Pc’s remarkable thermal stability up to 470 °C, which holds significant promise for high-temperature applications. Transmission Electron Microscopy (TEM) revealed the nanocrystalline nature of the deposited β-H 2 Pc, which is crucial for the structural integrity of advanced electronic devices. The absorption coefficient spectrum exhibited distinct absorption bands attributed to π–π * excitations, with electronic transitions identified and characterized by a 1.51 eV onset band gap and a 2.74 eV fundamental optical energy gap, highlighting its potential in optoelectronic applications. The current–voltage characteristics of the β-H 2 Pc/p-Si heterojunction displayed a diode-like behavior at various temperatures, with excellent rectifying properties. Photovoltaic behavior under illumination showed a power conversion efficiency of 1.1%, emphasizing its promise for renewable energy applications and future optoelectronic devices. Materials science ; Nanocrystalline material ; Optoelectronics ; Heterojunction ; Photovoltaic system ; Band gap ; Solar cell ; Thermal stability ; Diode ; Nanotechnology ; Chemistry ; Electrical engineering Transition Metal Oxide Nanomaterials ; Semiconductor materials and interfaces ; Thin-Film Transistor Technologies
Authors: Jichao Li | Songang Peng | Zhi Jin | He Tian | Ting Wang | Xueyang Peng
Source: Crystals (article, 2023-10-16)
Field: Materials Science — Materials Chemistry

The Effect of a Vacuum Environment on the Electrical Properties of a MoS2 Back-Gate Field Effect Transistor Adsorption of gas molecules on the surface of two-dimensional (2D) molybdenum disulfide (MoS2) can significantly affect its carrier transport properties. In this letter, we investigated the effect of a vacuum environment on the electrical properties of a back-gate MoS2 FET. Benefiting from the reduced scattering centers caused by the adsorbed oxygen and water molecules in a vacuum, the current Ion/Ioff ratio of back-gate MoS2 field effect transistor increased from 1.4 × 106 to 1.8 × 107. In addition, the values of field effect carrier mobility were increased by more than four times, from 1 cm2/Vs to 4.2 cm2/Vs. Furthermore, the values of subthreshold swing could be decreased by 30% compared with the sample in ambient air. We demonstrate that the vacuum process can effectively remove absorbates and improve device performances. Molybdenum disulfide ; Field-effect transistor ; Transistor ; Materials science ; Subthreshold swing ; Adsorption ; Ion ; Field effect ; Subthreshold conduction ; Molecule ; Optoelectronics ; Electron mobility ; Analytical Chemistry (journal) ; Chemistry ; Electrical engineering ; Voltage ; Physical chemistry 2D Materials and Applications ; Advanced Memory and Neural Computing ; Nanowire Synthesis and Applications