jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Leonardo G. Engler | Naiara C. Farias | Janaína da Silva Crespo | Noel Gately | Ian Major | Romina Pezzoli | Declan M. Devine
Source: Polymers (article, 2023-06-29)
Field: Materials Science — Biomaterials

Designing Sustainable Polymer Blends: Tailoring Mechanical Properties and Degradation Behaviour in PHB/PLA/PCL Blends in a Seawater Environment Biodegradable polyesters are a popular choice for both packaging and medical device manufacture owing to their ability to break down into harmless components once they have completed their function. However, commonly used polyesters such as poly(hydroxybutyrate) (PHB), poly(lactic acid) (PLA), and polycaprolactone (PCL), while readily available and have a relatively low price compared to other biodegradable polyesters, do not meet the degradation profiles required for many applications. As such, this study aimed to determine if the mechanical and degradation properties of biodegradable polymers could be tailored by blending different polymers. The seawater degradation mechanisms were evaluated, revealing surface erosion and bulk degradation in the blends. The extent of degradation was found to be dependent on the specific chemical composition of the polymer and the blend ratio, with degradation occurring via hydrolytic, enzymatic, oxidative, or physical pathways. PLA presents the highest tensile strength (67 MPa); the addition of PHB and PCL increased the flexibility of the samples; however, the tensile strength reduced to 25.5 and 18 MPa for the blends 30/50/20 and 50/25/25, respectively. Additionally, PCL presented weight loss of up to 10 wt.% and PHB of up to 6 wt.%; the seawater degradation in the blends occurs by bulk and surface erosion. The blending process facilitated the flexibility of the blends, enabling their use in diverse industrial applications such as medical devices and packaging. The proposed methodology produced biodegradable blends with tailored properties within a seawater environment. Additionally, further tests that fully track the biodegradation process should be put in place; incorporating compatibilizers might promote the miscibility of different polymers, improving their mechanical properties and biodegradability. Polycaprolactone ; Materials science ; Polyester ; Degradation (telecommunications) ; Biodegradation ; Ultimate tensile strength ; Polymer ; Biodegradable polymer ; Hydrolytic degradation ; Polymer blend ; Seawater ; Chemical engineering ; Composite material ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Microplastics and Plastic Pollution
Authors: Hsiuying Wang
Source: Heliyon (article, 2023-12-10)
Field: Materials Science — Materials Chemistry

Beneficial medicinal effects and material applications of rose Rose is a beautiful and fragrant plant with a variety of medicinal and substance uses. Various parts of rose such as fruits, flowers, leaves, and bark can be used in various product development, including cosmetics, food, pharmaceuticals, and engineering. The medical benefits of roses include the treatment of inflammation, diabetes, dysmenorrhea, depression, stress, seizures, and aging. Rose water is precious beauty water for skin care and has antibacterial effects on various microbiota. The surface of a rose petal exhibits a hierarchical structure comprising microscale papillae, with each papilla further featuring intricate nanofolds. With this structural feature, rose petals have high water contact angles together with antagonistic wetting properties. The hierarchical structures of rose petals were shown to have anti-reflection and light-harvesting abilities, which have the potential to be materials for various electronic products. Rose petals are an excellent biomimetic/bioinspired material that can be applied to the popular material graphene. This paper reviews the medical function and material application of roses. During the COVID-19 pandemic, medical materials or food shortages have become a global issue. Natural biomaterials could be a good alternative. Roses, with so many benefits, definitely deserve more exploration and promotion. Petal ; Cosmetics ; Rose (mathematics) ; Traditional medicine ; Nanotechnology ; Materials science ; Medicine ; Biology ; Botany ; Horticulture Nanoparticles: synthesis and applications ; Skin Protection and Aging ; Nanocomposite Films for Food Packaging
Authors: A. Barbato | Annalisa Apicella | Francesca Malvano | Paola Scarfato | Loredana Incarnato
Source: Polymers (article, 2023-10-05)
Field: Materials Science — Biomaterials

High-Barrier, Biodegradable Films with Polyvinyl Alcohol/Polylactic Acid + Wax Double Coatings: Influence of Relative Humidity on Transport Properties and Suitability for Modified Atmosphere Packaging Applications Polyvinyl alcohol (PVOH) exhibits outstanding gas-barrier properties, which favor its use as a biodegradable, high-barrier coating on food-packaging films, possibly in combination with modified atmospheres. Nonetheless, its high sensitivity to water can result in a severe loss of barrier properties, significantly limiting its applications with fresh foods and in high-humidity conditions. In this work, the water vapor (P<sub>WV</sub>) and oxygen permeability (PO<sub>2</sub>) of high-barrier biodegradable films with PVOH/PLA + wax double coatings were extensively characterized in a wide range of relative humidity (from 30 to 90%), aimed at understanding the extent of the interaction of water with the wax and the polymer matrices and the impact of this on the permeation process. What is more, a mathematical model was applied to the P<sub>WV</sub> data set in order to assess its potential to predict the permeability of the multilayer films by varying storage/working relative humidity (RH) conditions. The carbon dioxide permeability (PCO<sub>2</sub>) of the films was further evaluated, and the corresponding permselectivity values were calculated. The study was finally augmented through modified atmosphere packaging (MAP) tests, which were carried out on double-coated films loaded with 0 and 5% wax, and UV-Vis analyses. The results pointed out the efficacy of the PLA + wax coating layer in hampering the permeation of water molecules, thus reducing PVOH swelling, as well as the UV-shielding ability of the multilayer structures. Moreover, the MAP tests underlined the suitability of the double-coated films for being used as a sustainable alternative for the preservation of foods under modified atmospheres. Materials science ; Relative humidity ; Wax ; Polyvinyl alcohol ; Polylactic acid ; Permeation ; Coating ; Composite material ; Chemical engineering ; Water vapor ; Food packaging ; Polymer ; Paraffin wax ; Membrane ; Organic chemistry ; Chemistry Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: Lipeng Hu | Bingcai Duan | Tu Lyu | Nan Lin | Chaohua Zhang | Fusheng Liu | Junqin Li | Matthias Wuttig | Yuan Yu
Source: Advanced Functional Materials (article, 2023-01-31)
Field: Materials Science — Materials Chemistry

In Situ Design of High‐Performance Dual‐Phase GeSe Thermoelectrics by Tailoring Chemical Bonds Abstract Composite engineering favors high thermoelectric performance by tuning the carrier and phonon transport. Herein, orthorhombic and rhombohedral dual‐phase GeSe are designed in situ by tailoring chemical bonds. Atom probe tomography verifies the coexistence of a covalently bonded orthorhombic phase and a metavalently bonded rhombohedral phase in GeSe‐InTe alloys. The production of the rhombohedral phase simultaneously increases the carrier concentration, the carrier mobility, the band degeneracy, and the density‐of‐states effective mass due to the reduced formation energy of cation vacancies and the improved crystal symmetry. These attributes are beneficial to a high‐power factor. In addition, the thermal conductivity can be significantly reduced due to the intrinsically strong lattice anharmonicity of the metavalently bonded phase, the interfacial acoustic phonon mismatch across different bonding mechanisms, and the phonon scattering at vacancy‐solute clusters. Moreover, the metavalently bonded phase embraces higher solubility of dopants that enables the further optimization of properties by Cd‐Ag doping, resulting in a zT of 0.95 at 773 K as well as enhanced strength and ductility in dual‐phase Ge 0.94 Cd 0.03 Ag 0.03 Se(InTe) 0.15 . This work indicates that in situ design of dual‐phase composites by tailoring chemical bonds is an effective method for enhancing the thermoelectric and mechanical properties of GeSe and other p ‐bonded chalcogenides. Materials science ; Thermoelectric effect ; Thermoelectric materials ; Orthorhombic crystal system ; Dopant ; Chemical physics ; Density functional theory ; Phonon ; Phonon scattering ; Phase (matter) ; Chemical bond ; Electron mobility ; Condensed matter physics ; Doping ; Thermal conductivity ; Crystal structure ; Crystallography ; Composite material ; Computational chemistry ; Optoelectronics ; Thermodynamics ; Organic chemistry Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Jingnan Zhang | Siqi Zhao | Linte Li | Baohua Kong | Haotian Liu
Source: Foods (article, 2023-03-28)
Field: Materials Science — Materials Chemistry

High Internal Phase Emulsions Stabilized by Pea Protein Isolate Modified by Ultrasound Combined with pH-Shifting: Micromorphology, Rheology, and Physical Stability In this study, the interfacial behavior of high internal phase emulsions (HIPEs), stabilized by ultrasound combined with pH-shifting modified pea protein isolate (MPPI), was investigated, and its emulsification process and stabilization mechanism were discussed. The effects of MPPI concentration on the micromorphology, droplet size, rheology, and stability of HIPEs were investigated. As the MPPI concentration increased, the appearance of HIPEs gradually changed from a relatively fluid state to a plastic solid-like state with detailed texture. There occurred a gradual decrease in droplet size, the cohering of an orderly and tight arrangement, in addition to the formation of a bilayer elastic interface layer. The macro- and microrheological assessments confirmed that the apparent viscosity, storage modulus, elasticity index, and macroscopic viscosity index increased gradually. Furthermore, it was demonstrated that 5 wt% MPPI-stabilized HIPEs had the potential to be used as 3D printing inks. Stability evaluation showed that the TURBISCAN stability index decreased and centrifugal stability increased. The appearance and microstructure remained highly stable after heating at 80 °C for 30 min and storage at 4 ℃ for 90 days. These findings confirm that MPPI improves the rheological behavior and stability of HIPEs by modulating the interfacial adsorption and network structure. Rheology ; Viscosity ; Materials science ; Microstructure ; Phase (matter) ; Chemical engineering ; Elasticity (physics) ; Elastic modulus ; Chemistry ; Composite material ; Organic chemistry Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Microencapsulation and Drying Processes
Authors: Mengqi Liu | Weijin Chen | Guangwei Hu | Shanhui Fan | Demetrios N. Christodoulides | Changying Zhao | Cheng‐Wei Qiu
Source: Physical review. B./Physical review. B (article, 2023-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spectral phase singularity and topological behavior in perfect absorption Perfect absorbers, which can achieve total absorption of all incoming energy, have been extensively studied in the last decades for various important technologies in general wave systems. Here, we show that perfect absorption (PA) is generically associated with topological spectral phase singularity (SPS), carrying conserved and tunable quantized topological invariants in spectral space. The order of topological invariant $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{v}$ depends on the number of degenerate outgoing channels. Two commonly studied absorbers, mirror-backed and all-dielectric structures, are reexamined from a topological perspective to reveal the generation, evolution, and annihilation of SPSs with $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{v}=\ifmmode\pm\else\textpm\fi{}1$ or even high orders (i.e., $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{v}=\ifmmode\pm\else\textpm\fi{}2,\ifmmode\pm\else\textpm\fi{}4$). A strategy based on charge conservation of SPSs to design dual-band perfect absorbers has been established. Our findings establish the topological origin of the robust existence of PA. More broadly, in this letter, we highlight topology as the fundamental property of conventional scattering behaviors. This insight could lead to opportunities in applications such as biosensing, topological metasurfaces, and micro/nano thermal radiation. Topology (electrical circuits) ; Singularity ; Physics ; Topological quantum number ; Annihilation ; Order (exchange) ; Mathematics ; Quantum mechanics ; Combinatorics ; Geometry Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Thermal Radiation and Cooling Technologies
Authors: Shubin Zhang | Meixue Zong | Yiqing Liu | Zhiyong Wu | Jinwen Lv | Zhengji Xu
Source: Laser & Photonics Review (article, 2023-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Independent Dual‐Band Bound States in the Continuum Supported by Double Asymmetric Periodic Gratings in Germanium‐Based Structure Abstract Bound states in the continuum (BIC) are localized states coexisting with extended waves in the continuum spectrum and have infinite lifetimes without emitting radiation. In practice, symmetry‐protected BIC are usually extended to quasi‐BIC by breaking symmetry is commonly employed. A new strategy to realize the dual‐band BIC on an all‐dielectric metasurface is proposed and experimentally proved. This strategy is based on two inverse‐guided modes supported by the double asymmetric periodic gratings (dual‐APGs). In the normal incidence condition, the guided modes are bounded as radiation‐free dark states due to the symmetric incident field and the symmetric structural geometry. By importing symmetry breaking in adjacent gratings or gaps, the guided modes are coupled with radiation mode and converted into resonance states with a high Q‐factor. These two BICs modes supported by air gaps and gratings can be controlled independently. In addition, experimental observation and verification based on the non‐etching fabrication technology in the mid‐infrared band are also implemented. This work provides a new method for the realization and tuning of dual‐frequency BICs, the obtained high Q‐factor independent bi‐quasi BICs have potential applications in nonlinear optics, multi‐mode laser, and optical sensing. Physics ; Optics ; Dielectric ; Bound state ; Guided-mode resonance ; Radiation ; Realization (probability) ; Bounded function ; Rotational symmetry ; Inverse ; Grating ; Quantum mechanics ; Diffraction grating ; Mathematics ; Geometry ; Mathematical analysis Metamaterials and Metasurfaces Applications ; Optical Coatings and Gratings ; Advanced Antenna and Metasurface Technologies
Authors: Fernando Arteaga-Cardona | Noopur Jain | Radian Popescu | Dmitry Busko | Eduard Madirov | Bernardo A. Arús | Dagmar Gerthsen | Annick De Backer | Sara Bals | Oliver T. Bruns | Andriy Chmyrov | Sandra Van Aert | Bryce S. Richards | Damien Hudry
Source: Nature Communications (article, 2023-07-25)
Field: Materials Science — Materials Chemistry

Preventing cation intermixing enables 50% quantum yield in sub-15 nm short-wave infrared-emitting rare-earth based core-shell nanocrystals Short-wave infrared (SWIR) fluorescence could become the new gold standard in optical imaging for biomedical applications due to important advantages such as lack of autofluorescence, weak photon absorption by blood and tissues, and reduced photon scattering coefficient. Therefore, contrary to the visible and NIR regions, tissues become translucent in the SWIR region. Nevertheless, the lack of bright and biocompatible probes is a key challenge that must be overcome to unlock the full potential of SWIR fluorescence. Although rare-earth-based core-shell nanocrystals appeared as promising SWIR probes, they suffer from limited photoluminescence quantum yield (PLQY). The lack of control over the atomic scale organization of such complex materials is one of the main barriers limiting their optical performance. Here, the growth of either homogeneous (α-NaYF<sub>4</sub>) or heterogeneous (CaF<sub>2</sub>) shell domains on optically-active α-NaYF<sub>4</sub>:Yb:Er (with and without Ce<sup>3+</sup> co-doping) core nanocrystals is reported. The atomic scale organization can be controlled by preventing cation intermixing only in heterogeneous core-shell nanocrystals with a dramatic impact on the PLQY. The latter reached 50% at 60 mW/cm<sup>2</sup>; one of the highest reported PLQY values for sub-15 nm nanocrystals. The most efficient nanocrystals were utilized for in vivo imaging above 1450 nm. Nanocrystal ; Quantum yield ; Rare earth ; Infrared ; Core (optical fiber) ; Materials science ; Yield (engineering) ; Quantum ; Shell (structure) ; Nanotechnology ; Optoelectronics ; Chemical physics ; Chemistry ; Physics ; Optics ; Fluorescence ; Quantum mechanics Luminescence Properties of Advanced Materials ; Quantum Dots Synthesis And Properties ; Optical properties and cooling technologies in crystalline materials
Authors: Matthew Witman | Sanliang Ling | Matthew D. Wadge | Anis Bouzidi | Nayely Pineda-Romero | Rebecca Clulow | Gustav Ek | Jeffery M. Chames | Emily J. Allendorf | Sapan Agarwal | Mark D. Allendorf | Gavin S. Walker | David M. Grant | Martin Sahlberg | Claudia Zlotea | Vitalie Stavila
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Towards Pareto optimal high entropy hydrides <i>via</i> data-driven materials discovery Data-driven predictions of metal hydride thermodynamic properties elucidate the Pareto optimal front of high entropy alloy candidates for hydrogen storage. Hydrogen storage ; Hydride ; Entropy (arrow of time) ; Pareto principle ; Alloy ; Thermodynamics ; Pareto optimal ; Multi-objective optimization ; Materials science ; Metal ; Metallurgy ; Mathematics ; Physics ; Mathematical optimization Hydrogen Storage and Materials ; Machine Learning in Materials Science ; Nuclear Materials and Properties
Authors: Yanzhang Li | Hongyu Wang | Yan Li | Huan Ye | Yanan Zhang | Rongzhang Yin | Haoning Jia | Bingxu Hou | Changqiu Wang | Hongrui Ding | Xiangzhi Bai | Anhuai Lu
Source: Nature Communications (article, 2023-03-31)
Field: Chemistry — Electrochemistry

Electron transfer rules of minerals under pressure informed by machine learning Electron transfer is the most elementary process in nature, but the existing electron transfer rules are seldom applied to high-pressure situations, such as in the deep Earth. Here we show a deep learning model to obtain the electronegativity of 96 elements under arbitrary pressure, and a regressed unified formula to quantify its relationship with pressure and electronic configuration. The relative work function of minerals is further predicted by electronegativity, presenting a decreasing trend with pressure because of pressure-induced electron delocalization. Using the work function as the case study of electronegativity, it reveals that the driving force behind directional electron transfer results from the enlarged work function difference between compounds with pressure. This well explains the deep high-conductivity anomalies, and helps discover the redox reactivity between widespread Fe(II)-bearing minerals and water during ongoing subduction. Our results give an insight into the fundamental physicochemical properties of elements and their compounds under pressure. Computer science ; Transfer of learning ; Electron transfer ; Artificial intelligence ; Chemistry ; Physical chemistry Electrochemical Analysis and Applications ; Gas Sensing Nanomaterials and Sensors ; Machine Learning in Materials Science
Authors: Eleonora Ricci | Niki Vergadou
Source: The Journal of Physical Chemistry B (review, 2023-03-08)
Field: Materials Science — Materials Chemistry

Integrating Machine Learning in the Coarse-Grained Molecular Simulation of Polymers Machine learning (ML) is having an increasing impact on the physical sciences, engineering, and technology and its integration into molecular simulation frameworks holds great potential to expand their scope of applicability to complex materials and facilitate fundamental knowledge and reliable property predictions, contributing to the development of efficient materials design routes. The application of ML in materials informatics in general, and polymer informatics in particular, has led to interesting results, however great untapped potential lies in the integration of ML techniques into the multiscale molecular simulation methods for the study of macromolecular systems, specifically in the context of Coarse Grained (CG) simulations. In this <i>Perspective</i>, we aim at presenting the pioneering recent research efforts in this direction and discussing how these new ML-based techniques can contribute to critical aspects of the development of multiscale molecular simulation methods for bulk complex chemical systems, especially polymers. Prerequisites for the implementation of such ML-integrated methods and open challenges that need to be met toward the development of general systematic ML-based coarse graining schemes for polymers are discussed. Computer science ; Materials informatics ; Scope (computer science) ; Context (archaeology) ; Granularity ; Informatics ; Data science ; Nanotechnology ; Management science ; Systems engineering ; Engineering informatics ; Materials science ; Health informatics ; Engineering Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization