jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bianmei Cao | Limei Cao | David F. Kallmes
Source: Materials Sciences and Applications (article, 2024-01-01)
Field: Materials Science — Biomaterials

Degradation Rate Assessment of Biodegradable Magnesium Alloys Biodegradable magnesium alloys have been widely used in medical implants. But safety concerns were put forward for the high degradation rate of biodegradable magnesium alloy. The optimal biodegradable magnesium alloys that give rise to the desired degradation rate hasn’t yet to be defined. Assessing the degradation rate of biodegradable magnesium alloys involves in vitro testing, in vivo testing, numerical modeling, understanding the factors influencing their degradation in physiological environments, biocompatibility testing, and clinical studies. It is important to standardize analytical tools aimed at assessing the degradation rate of biodegradable magnesium alloys. It is advisable to identify the threshold for safe degradation rate of biodegradable magnesium alloys in biomedical applications. Materials science ; Magnesium ; Degradation (telecommunications) ; Metallurgy ; Biodegradation ; Chemical engineering ; Organic chemistry Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Magnesium Oxide Properties and Applications
Authors: Jakob Antonsson | Charlotte Hamngren Blomqvist | Eva Olsson | Tobias Gebäck | Aila Särkkä
Source: The Journal of Physical Chemistry B (article, 2024-04-30)
Field: Materials Science — Materials Chemistry

Modeling Colloidal Particle Aggregation Using Cluster Aggregation with Multiple Particle Interactions In this study, we investigate the aggregation dynamics of colloidal silica by generating simulated structures and comparing them to experimental data gathered through scanning transmission electron microscopy (STEM). More specifically, diffusion-limited cluster aggregation and reaction-limited cluster aggregation models with different functions for the probability of particles sticking upon contact were used. Aside from using a constant sticking probability, the sticking probability was allowed to depend on the masses of the colliding clusters and on the number of particles close to the collision between clusters. The different models of the sticking probability were evaluated based on the goodness-of-fit of spatial summary statistics. Furthermore, the models were compared to the experimental data by calculating the structures' fractal dimension and mass transport properties from simulations of flow and diffusion. The sticking probability, depending on the interaction with multiple particles close to the collision site, led to structures most similar to the STEM data. Sticking probability ; Cluster (spacecraft) ; Fractal dimension ; Sticking coefficient ; Statistical physics ; Particle aggregation ; Particle (ecology) ; Collision ; Diffusion ; Chemical physics ; Fractal ; Materials science ; Diffusion-limited aggregation ; Physics ; Nanotechnology ; Chemistry ; Nanoparticle ; Mathematics ; Thermodynamics ; Physical chemistry ; Computer science Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Material Dynamics and Properties
Authors: Junyi Tao | Anna Ściążko | Junya Onishi | Zhufeng Ouyang | Yosuke Komatsu | Katsuhiko Nishimura | Naoki Shikazono
Source: Journal of The Electrochemical Society (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

Prediction of Dynamic Ni Morphology Changes in Patterned Ni-YSZ Anode with Physics-Informed Neural Networks Nickel (Ni) film on patterned Ni- yttria-stabilized zirconia (YSZ) anode shows dynamic spreading and splitting during solid oxide fuel cell (SOFC) operation, where wettability of Ni on YSZ is greatly enhanced (Z. Jiao, N. Shikazono, J. Power Sources 396 119–123, 2018). In the present study, a physics-informed neural network (PINN) constrained by Cahn-Hilliard equation of phase field model is proposed to estimate the unknown parameters for predicting dynamic Ni movements of the patterned Ni-YSZ anode. The unknown parameters such as interface thickness and mobility are inversely inferred by PINN using top-view images obtained from the operando experiments. Obtained excess surface diffusivity values were three to four orders of magnitude larger than the values reported for surface diffusion in the literature. It is therefore considered that Ni spreading and splitting of patterned anode cannot be simply explained by surface diffusion, and other mechanisms should be introduced. Anode ; Yttria-stabilized zirconia ; Materials science ; Morphology (biology) ; Artificial neural network ; Nanotechnology ; Physics ; Composite material ; Computer science ; Artificial intelligence ; Geology ; Cubic zirconia ; Quantum mechanics Advancements in Solid Oxide Fuel Cells ; Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Rita Moussallem | Elissa El Rassy | Jalal Faraj | Jean‐Luc Bailleul
Source: International Journal of Thermal Sciences (article, 2024-08-09)
Field: Materials Science — Polymers and Plastics

A method for identifying the temperature and relative crystallinity dependent thermal conductivity of thermoplastics during their crystallization Crystallinity ; Materials science ; Crystallization ; Thermal conductivity ; Thermodynamics ; Thermal ; Composite material ; Physics Polymer crystallization and properties ; Composite Material Mechanics ; Thermal properties of materials
Authors: Armstrong Ighodalo Omoregie | M. Alhassan | Tariq Ouahbi
Source: International Journal of Biological Macromolecules (review, 2024-11-16)
Field: Materials Science — Biomaterials

Comments on “Extraction, purification, characteristics, bioactivities, prospects, and toxicity of Lilium spp. polysaccharides by Li et al. (2024) in Int. J. Biol. Macromol.” INT ; Extraction (chemistry) ; Polysaccharide ; Polymer science ; Botany ; Chemistry ; Biology ; Chromatography ; Organic chemistry ; Computer science Phytochemistry and Bioactive Compounds ; Phytochemical Studies and Bioactivities
Authors: Sahar Abaskhani Davanlo | Abdolraouf Samadi‐Maybodi
Source: Journal of Environmental Health Science and Engineering (article, 2024-04-15)
Field: Materials Science — Materials Chemistry

Removal of sarafloxacin from aqueous solution through Ni/Al-layered double hydroxide@ZIF-8 Aqueous solution ; Hydroxide ; Layered double hydroxides ; Materials science ; Nuclear chemistry ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Xiujuan Feng | Zebang Yu
Source: Water (article, 2024-04-20)
Field: Materials Science — Materials Chemistry

Synthesis of Ce-La-Pr/Mn-O Ternary Oxide Composites via Co-Precipitation and Synergistic Photocatalytic Degradation of Cr(VI) This study utilized a straightforward co-precipitation method to successfully synthesize Ce-La-X(Mn/Pr)-O composite materials for treating simulated hexavalent chromium (Cr(VI)) wastewater with distinctively porous and fluffy textures, along with tubular morphologies. Notably, Ce-La-Mn-O demonstrated a remarkable specific surface area of 96.2698 m2/g, mesoporous architecture with a pore diameter of 6.9511 nm, and an impressive adsorption capacity of 88.79 mg/g. Under optimized conditions, specifically an initial Cr(VI) concentration of 20 mg/L, a Ce-La-Mn-O dosage of 0.8 g/L, a reaction temperature of 40 °C, an initial pH of 6, and with the application of simulated daylight, the removal rate of Cr(VI) exceeded 98% within 15 min. Even after three cycles, the removal rate was maintained at above 80%. Based on a comprehensive suite of morphological, structural, and performance characterizations, the introduction of Mn/Pr was found to modify the structure of Ce-La-O and enhance the synergistic interactions among the metals within the Ce-La-O framework. In addition, Ce-La-Mn-O exhibited superior visible light absorption properties and dual functionality for catalytic reduction and adsorption. All three materials were found to form -OH polar bond functional groups, converting it to Cr(III) and subsequently forming Cr(OH)3. The Ce-La-X(Mn/Pr)-O composite materials provide a robust theoretical foundation for exploring the dual functional synergistic effects in the efficient removal of Cr(VI) from aqueous systems, indicating their vast potential for practical applications. Ternary operation ; Photocatalysis ; Degradation (telecommunications) ; Materials science ; Coprecipitation ; Oxide ; Precipitation ; Chemical engineering ; Nuclear chemistry ; Composite material ; Chemistry ; Inorganic chemistry ; Metallurgy ; Catalysis ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Pigment Synthesis and Properties ; Geochemistry and Elemental Analysis
Authors: Sergio García-Sánchez | I. Íñiguez-de-la-Torre | T. González | J. Mateos
Source: IEEE Transactions on Electron Devices (article, 2024-08-13)
Field: Materials Science — Materials Chemistry

Hybrid AI-Thermal Model Trained via Monte Carlo Simulations to Study Self-Heating Effects This article presents a hybrid artificial intelligence (AI)-thermal model for the determination of the current and lattice temperature of a device under a given bias voltage. The model is based on a neural network trained with isothermal Monte Carlo simulations and the coupling of any thermal model where the lattice temperature depends on the dissipated power. The proposed procedure has been validated on a gallium nitride (GaN)-based self-switching diode, although its application to other electronic devices, such as transistors, is also straightforward. The proposed method allows for a significant reduction in computational cost, in addition to enabling the investigation of various thermal models in an efficient manner. It is capable of reproducing the results that would be obtained through electrothermal Monte Carlo simulations, which are particularly computationally expensive. Monte Carlo method ; Thermal ; Statistical physics ; Computer science ; Materials science ; Physics ; Thermodynamics ; Mathematics ; Statistics Machine Learning in Materials Science ; Radiative Heat Transfer Studies ; Additive Manufacturing Materials and Processes
Authors: Edgar C. Buck | Dallas D. Reilly | Luke E. Sweet | Aaron D. Nicholas | Forrest D. Heller | Gabriel B. Hall | Richard A. Clark | Amanda J. Casella
Source: Frontiers in Nuclear Engineering (article, 2024-05-22)
Field: Materials Science — Materials Chemistry

Investigation of the thermal decomposition of Pu(IV) oxalate: a transmission electron microscopy study The degradation of the internal structure of plutonium (IV) oxalate during calcination was investigated with Transmission Electron Microscopy (TEM), electron diffraction, Electron Energy-Loss Spectroscopy (EELS), and 4D Scanning TEM (STEM). TEM lift-outs were prepared from samples that had been calcined at 300°C, 450°C, 650°C and 950°C. The resulting phase at all calcination temperatures was identified as PuO 2 with electron diffraction. The grain size range was obtained with high-resolution TEM. In addition, 4D STEM images were analyzed to provide grain size distributions. In the 300°C calcined sample, the grains were &amp;lt;10 nm in diameter, at 650°C, the grains ranged from 10 to 20 nm, and by 950°C, the grains were 95–175 nm across. Using the Kolmogorov-Smirnov (K-S) two sample test, it was shown that morphological measurements obtained from 4D-STEM provided statistically significant distributions to distinguish samples at the different calcination conditions. Using STEM-EELS, carbon was shown to be present in the low temperature calcined samples associated with oxalate but had formed carbon (possibly graphite) deposits in the 950°C calcined sample. This work highlights the new methods of STEM-EELS and 4D-STEM for studying the internal structure of special nuclear materials (SNM). Calcination ; Materials science ; Transmission electron microscopy ; Analytical Chemistry (journal) ; Electron diffraction ; Scanning transmission electron microscopy ; Oxalate ; Graphite ; Electron backscatter diffraction ; High-resolution transmission electron microscopy ; Mineralogy ; Diffraction ; Chemistry ; Microstructure ; Nanotechnology ; Metallurgy ; Inorganic chemistry ; Optics ; Chromatography ; Physics Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Nuclear reactor physics and engineering
Authors: Wolfgang R.E. Büchele | Tim P. Schlachta | Andreas L. Gebendorfer | Jenny Pamperin | Leon F. Richter | Michael J. Sauer | Aram Prokop | Fritz E. Kühn
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, and biomedical evaluation of ethylene-bridged tetra-NHC Pd(<scp>ii</scp>), Pt(<scp>ii</scp>) and Au(<scp>iii</scp>) complexes, with apoptosis-inducing properties in cisplatin-resistant neuroblastoma cells Synthesis and characterization of the first two cyclic ethylene-bridged tetradentate NHC ligands, with an unsaturated (imidazole) and saturated backbone (2-imidazoline), are described. Complexes of both ligands containing palladium(ii) have been obtained. For platinum(ii) and gold(iii), only the unsaturated tetracarbene complexes could be isolated. The attempts to synthesize a methylene-bridged 2-imidazoline macrocycle are also described. Furthermore, a novel bisimidazolinium ligand precursor and its open-chain Pd<sup>II</sup> and Pt<sup>II</sup> tetracarbene complexes are obtained. Finally, it is shown that the unsaturated gold(iii) tetracarbene is able to induce apoptosis in malignant SK-N-AS neuroblastoma cells <i>via</i> the mitochondrial and ROS pathway and overcomes resistance to cisplatin <i>in vitro</i>. Chemistry ; Cisplatin ; Methylene ; Platinum ; Imidazole ; In vitro ; Tetra ; Apoptosis ; Ligand (biochemistry) ; Ethylene ; Stereochemistry ; Neuroblastoma ; Palladium ; Medicinal chemistry ; Combinatorial chemistry ; Receptor ; Cell culture ; Biochemistry ; Catalysis ; Biology N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods
Authors: Veronika Ganeeva | Andrey Sakhovskiy | Kuzma Khrabrov | A. Savchenko | Artur Kadurin | Elena Tutubalina
Source:  (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Lost in Translation: Chemical Language Models and the Misunderstanding of Molecule Structures Computer science ; Translation (biology) ; Natural language processing ; Linguistics ; Artificial intelligence ; Cognitive science ; Chemistry ; Psychology ; Philosophy History and advancements in chemistry
Authors: Su-young Son | Woon Ju Song
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Biomaterials

Programming interchangeable and reversible heterooligomeric protein self-assembly using a bifunctional ligand Protein design for self-assembly allows us to explore the emergence of protein-protein interfaces through various chemical interactions. Heterooligomers, unlike homooligomers, inherently offer a comprehensive range of structural and functional variations. Besides, the macromolecular repertoire and their applications would significantly expand if protein components could be easily interchangeable. This study demonstrates that a rationally designed bifunctional linker containing an enzyme inhibitor and maleimide can guide the formation of diverse protein heterooligomers in an easily applicable and exchangeable manner without extensive sequence optimizations. As proof of concept, we selected four structurally and functionally unrelated proteins, carbonic anhydrase, aldolase, acetyltransferase, and encapsulin, as building block proteins. The combinations of two proteins with the bifunctional linker yielded four two-component heterooligomers with discrete sizes, shapes, and enzyme activities. Besides, the overall size and formation kinetics of the heterooligomers alter upon adding metal chelators, acidic buffer components, and reducing agents, showing the reversibility and tunability in the protein self-assembly. Given that the functional groups of both the linker and protein components are readily interchangeable, our work broadens the scope of protein-assembled architectures and their potential applications as functional biomaterials. Bifunctional ; Ligand (biochemistry) ; Chemistry ; Computational biology ; Computer science ; Combinatorial chemistry ; Biochemistry ; Biology ; Receptor Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Glycosylation and Glycoproteins Research
Authors: Simone Bartucci | Carlo Poselle Bonaventura | Ludovica Pace | Giuseppe Conte | Giovanni Desiderio | Svetlana Mintova | Raffaele G. Agostino | Alfonso Policicchio
Source: ACS Applied Engineering Materials (article, 2024-03-19)
Field: Materials Science — Materials Chemistry

Peach Pit-Activated Carbons: Effect of Row Material Form and Pyrolysis Parameters on Hydrogen Adsorption Storage The production of activated carbons (ACs) starting from economic precursors using eco-sustainable synthesis processes appears to be a particularly interesting research field. A possible application can be represented by the use of waste materials to produce ACs through synthesis processes with a low environmental impact for hydrogen (H2) storage. In this work, ACs were produced starting from peach pits, through two processes, i.e., carbonization and physical activation of the raw material. The key process parameters (gas type and temperature) and the starting form of biomass were modified to evaluate their influence on the structural properties and, consequently, the H2 adsorption capacity. The chemical and morphological properties of the ACs were investigated through different analyses (energy-dispersive X-ray, EDX; X-ray diffraction, XRD; Fourier-transform infrared spectroscopy, FTIR; scanning electron microscopy, SEM), while textural features and adsorption capacities were determined using a volumetric apparatus. Optimization of the synthesis process allowed us to obtain ACs with a highly microporous structure (≃85%), a specific surface area of around 1317 m2/g, a total pore volume of 0.60 cm3/g, an excellent H2 adsorption capacity at low pressure (1.85 wt % at 77 K up to 1 bar), an interesting H2 adsorption capacity at high pressure (3.45 wt % at 77 K up to 80 bar), and an excellent cyclicality of storage processes but reduced storage capacity at room temperature (0.28 wt % up to 80 bar). Carbonization ; Microporous material ; Hydrogen storage ; Adsorption ; Materials science ; Pyrolysis ; Chemical engineering ; Activated carbon ; Fourier transform infrared spectroscopy ; Raw material ; Specific surface area ; Scanning electron microscope ; Bar (unit) ; Carbon fibers ; Chemistry ; Composite material ; Organic chemistry ; Catalysis ; Composite number Hydrogen Storage and Materials ; Supercapacitor Materials and Fabrication ; Adsorption and biosorption for pollutant removal
Authors: Rinta Kawagoe | T. Ando | Nobuyuki Matsuzawa | Hiroyuki Maeshima | Hiromasa Kaneko
Source: ACS Omega (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Exploring Molecular Descriptors and Acquisition Functions in Bayesian Optimization for Designing Molecules with Low Hole Reorganization Energy Organic semiconductors have been widely studied owing to their potential applications in various devices, such as field-effect transistors, light-emitting diodes, solar cells, and image sensors. However, they have a limitation of significantly lower carrier mobility compared to silicon, which is a widely used inorganic semiconductor. Therefore, to address such limitations, these molecules should be further explored. Hole reorganization energy has been known to influence carrier mobility; that is, lower energy results in higher mobility. This study uses Bayesian optimization (BO) to identify molecules with low hole reorganization energies. While several acquisition functions (AFs), including probability of improvement, expected improvement, and mutual information, have been proposed for use in BO, it is well established that the performance of AFs can vary depending on the data set. We evaluate the performance of AFs applied to a data set of organic semiconductor molecules and propose a novel approach that alternates the use of AFs in the BO process. Our findings conclude that alternating AFs in BO enhance the stability of the search for molecules with low reorganization energy. Bayesian optimization ; Semiconductor ; Set (abstract data type) ; Organic semiconductor ; Molecule ; Electron mobility ; Materials science ; Diode ; Computer science ; Transistor ; Silicon ; Energy (signal processing) ; Optoelectronics ; Nanotechnology ; Chemistry ; Physics ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Organic Electronics and Photovoltaics
Authors: Nitish Baradwaj | Anikeya Aditya | Ankit Mishra | Kory Burns | Eric Lang | Jordan A. Hachtel | Khalid Hattar | Assel Aitkaliyeva | Aiichiro Nakano | Priya Vashishta | Rajiv K. Kalia
Source: npj Computational Materials (article, 2024-06-28)
Field: Materials Science — Materials Chemistry

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves Abstract Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS 2 . Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS 2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS 2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS 2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS 2 layers. Phonon ; Materials science ; Thermal conductivity ; van der Waals force ; Condensed matter physics ; Thermal ; Molecular dynamics ; Acoustic wave ; Optics ; Composite material ; Physics ; Thermodynamics Thermal properties of materials ; Nanopore and Nanochannel Transport Studies ; Quantum, superfluid, helium dynamics