jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marco Antônio Vasiliev da Silva | Gabriela Feltre | Gustavo C. Dacanal
Source: Processes (article, 2024-07-26)
Field: Materials Science — Polymers and Plastics

Mathematical Modelling of Drying of Hydrogels via Finite Element Method and Texture Analysis Hydrogels are polymeric materials with specific mechanical handling and encapsulation properties. Despite their widespread application, the modelling of the drying behaviour of hydrogels, particularly the evolution of texture stiffness with moisture loss, requires further development. This work aimed to develop numerical models to predict the moisture and deformation of cornstarch–alginate hydrogels under convective drying at 60 °C and 0.5 m/s. Cylindrical solids were used, and a transient three-dimensional FEM model predicted drying profiles via diffusion–convection mass transport. Texture analysis evaluating the hyperelastic coefficients of the hydrogels was performed for moisture contents ranging from 0.91 to 0.55 kg∙kg−1 w.b., yielding Young’s modulus values from 24 to 147 kPa. A dimensionless relationship between the moisture ratio and elastic modulus produced a stiffness coefficient, used to adjust the moving boundary velocity and predict volumetric deformation. The model fitting returned an R2 higher than 0.95 and an RMSE lower than 0.04. The FEM model simulated hydrogel shrinkage by assessing the molar flux of water and mesh deformation at the boundaries, with mass diffusivity ranging from 2.38 to 5.46 × 10−10 m2∙s−1. Shrinkage reduced the surface area of solids during drying, revealing a pseudo-constant rate period in the drying profiles. The developed models effectively describe the drying of food materials with high shrinkage ratios. Self-healing hydrogels ; Finite element method ; Texture (cosmology) ; Materials science ; Composite material ; Computer science ; Structural engineering ; Engineering ; Artificial intelligence ; Polymer chemistry Textile materials and evaluations ; Radiative Heat Transfer Studies ; Food Drying and Modeling
Authors: Vinicius Oliveira Cavalcanti | Jérôme Roques | Denis Horlait | E. Gilabert | Guillaume Riant | Thomas Colombeau-Bedos | Nicolas Clavier | A. Gentils
Source: Journal of Nuclear Materials (article, 2024-05-04)
Field: Materials Science — Materials Chemistry

Study of helium diffusion in yttria: A multiscale approach based on the density functional theory and kinetic Monte Carlo, with transmission electron microscopy and thermo-desorption spectroscopy Kinetic Monte Carlo ; Materials science ; Helium ; Yttria-stabilized zirconia ; Diffusion ; Transmission electron microscopy ; Oxide ; Density functional theory ; Chemical physics ; Monte Carlo method ; Nanotechnology ; Chemistry ; Atomic physics ; Composite material ; Thermodynamics ; Computational chemistry ; Ceramic ; Metallurgy ; Physics Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear reactor physics and engineering
Authors: Guosong Zhu | Xiaoming Du | Fu Li
Source: Materiali in tehnologije (article, 2024-02-06)
Field: Materials Science — Materials Chemistry

EFFECT OF Sc ON THE HYDROGEN-STORAGE PERFORMANCE OF Mg2Ni: A FIRST-PRINCIPLES STUDY The effect of metal scandium (Sc) on the hydrogen-storage properties of the magnesium-nickel (Mg2Ni) alloy has been explored using the ultrasoft pseudopotential approach, rooted in the principles of Density Functional Theory (DFT). The binding energy, lattice constant, enthalpy of formation, standard enthalpy of reaction, charge density, density of states and bond order for the Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys and their hydrides were calculated. Furthermore, the analysis of the atomic bonding and the structural stability of Mg2-xScxNi and hydrides were also facilitated. The results show that the preference site of the Sc atom in Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys is Mg (6i) under the condition of a Sc doping concentration of 0.25. This causes a decrease in the stability of the Mg1.75Sc0.25Ni alloy. Moreover, the addition of Sc to Mg2-xScxNiH4 weakens the interaction of H-Ni and H-Mg, thereby facilitating the hydrogen-release reaction and effectively enhancing the hydrogen-release capability of Mg2-xScxNiH4. Materials science ; Hydrogen storage ; Chemical engineering ; Metallurgy ; Engineering Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Haopeng Zhang | Peng Wang | Liyu Hao | Zhimin Wu | Weikang Wu | Zhenxiang Cheng | Tie Yang
Source: APL Materials (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Ferromagnetic topological states in monolayer vanadium halides toward heterostructure applications Topological states in two-dimensional materials have garnered significant research attention in recent years, particularly those with intrinsic magnetic orderings, which hold great potential for spintronic applications. Through theoretical calculations, we unveil the superior band topology of monolayer vanadium trihalides, with a specific focus on V2Cl6. These two-dimensional compounds exhibit a half-metallic ferromagnetic ground state, showcasing excellent thermodynamic and mechanical stabilities. Remarkably, clean band crossings with complete spin polarization manifest as phase transitions between Weyl semimetal states and quantum anomalous Hall states under different magnetization directions, and both topological phases yield prominent edge states. Furthermore, Monte Carlo simulations estimate a high Curie temperature of up to 381.3 K, suggesting the potential for spintronic development above room temperature. Taking a step forward, we construct two heterojunctions utilizing selected substrates, MoS2 and h-BN. These substrates not only facilitate a suitable lattice integration but also have a negligible impact on the half-metallicity and band topology. These findings lay the groundwork for exploring practical applications of two-dimensional ferromagnetic topological states. Importantly, the presented material candidates have the potential to accelerate the development of room temperature applications and integrate spintronic devices. Spintronics ; Ferromagnetism ; Materials science ; Condensed matter physics ; Topology (electrical circuits) ; Heterojunction ; Semimetal ; Curie temperature ; Magnetization ; Band gap ; Physics ; Magnetic field ; Quantum mechanics 2D Materials and Applications ; Topological Materials and Phenomena ; Graphene research and applications
Authors: Dania K. Ali | Ahmed A. Mohammed
Source: Journal of Ecological Engineering (article, 2024-09-28)
Field: Materials Science — Materials Chemistry

Removal of Lambda-Cyhalothrin from Aqueous Solution Using Algae – Kinetic, Isotherm and Thermodynamic Studies The present study aims to determine the ability of algae in sequestering Lambda‐cyhalothrin (L-C) from aqueous solution. A series of experiments were carried out in batch mode to find equilibrium data for sorption of Lambda‐cyhalothrin (L-C), FTIR analysis was utilized to investigate the impacts of functional groups of algae in the biosorption process. Pseudo second-order kinetics model (R2=0.991) well describe the kinetics of adsorption of L-C onto algae sites while the adsorption mechanisms was controlled by external mass transfer as well as intraparticle diffusion. Langmuir isotherm model better fit the experimental data than Freundlich isotherm model. The higher adsorption capacity was found to be 6.954mg/g. Thermodynamic parameters indicating that sorption of L-C onto algae was endothermic in nature. Only 40% reduction in the sequestration efficiency was noticed after five sequential regeneration cycles. The maximum sorption efficiency was found to be (95.6%) under the best conditions adsorbent dosage=1g/100ml, pH=7, initial L-C concentration=10 mg/l with a contact time of 60 minutes at 25°C. This work demonstrated that algae are a promising adsorbent for L-C removal from aqueous solution. Aqueous solution ; Cyhalothrin ; Lambda ; Algae ; Kinetic energy ; Chemistry ; Nuclear chemistry ; Thermodynamics ; Chemical engineering ; Physics ; Physical chemistry ; Botany ; Biology ; Ecology ; Pesticide ; Engineering Crystallization and Solubility Studies ; Chemical and Physical Properties in Aqueous Solutions
Authors: A.G. Muñoz | Abdesselam Abdelouas | Úrsula Alonso | Ana María Segovia Fernández | Rizlan Bernier‐Latmani | Andrea Cherkouk | R. Gaggiano | James Hesketh | N.R. Smart | Cristiano Padovani | Kristel Mijnendonckx | Vanessa Montoya | Andrés Idiart | Arnau Pont | Olga Riba | Nicolas Finck | Ashutosh R. Singh | Fraser King | Nikitas Diomidis
Source: Frontiers in Nuclear Engineering (article, 2024-07-18)
Field: Materials Science — Materials Chemistry

WP15 ConCorD state-of-the-art report (container corrosion under disposal conditions) A sealed container for the geological disposal of spent nuclear fuel and vitrified high-level waste is the only component of a deep geological repository that provides complete containment of radionuclides. As such, attention is focused on its lifetime. The lifetime of the container is influenced by material degradation processes during disposal and is typically of the order of several millennia and, for some container materials, up to one million years. Designing, manufacturing, and predicting the performance of containers over such long periods requires an in-depth understanding of their material properties, fabrication processes, and degradation mechanisms. Scientific and technological progress can improve both the performance of containers and the robustness of lifetime predictions. Optimization of these aspects is of primary importance for many national radioactive waste disposal programs. In this article, the state of the art of complex coupled degradation processes, as well as the optimization potential of novel container materials, is presented. Furthermore, the existing tools allowing the prediction of long-term barrier integrity are discussed. Radioactive waste ; Containment (computer programming) ; Container (type theory) ; Corrosion ; Environmental science ; Waste management ; Spent nuclear fuel ; Degradation (telecommunications) ; Forensic engineering ; Computer science ; Materials science ; Engineering ; Mechanical engineering ; Metallurgy Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear and radioactivity studies
Authors: Dominique Hoogland | Jacob Ulmschneider | Martin B. Ulmschneider
Source: Scientific Reports (article, 2024-11-12)
Field: Materials Science — Materials Chemistry

Computational investigation of the effect of BODIPY labelling on peptide-membrane interaction Optical monitoring of peptide binding to live cells is hampered by the abundance of naturally occurring fluorophores such as tryptophan. Unnatural amino acids incorporating synthetic fluorophores such as BODIPY overcome these optical limitations. A drawback to using fluorophores in lipid binding peptide design is their propensity to override other interactions, potentially causing the peptides to lose their binding selectivity. Here, the binding strength of a selection of peptides incorporating a variety of BODIPY derivatized amino acids has been studied via molecular dynamics simulations to quantify the impact of BODIPY incorporation on peptide-membrane binding behaviour. BODIPY ; Peptide ; Tryptophan ; Amino acid ; Chemistry ; Biochemistry ; Combinatorial chemistry ; Biophysics ; Membrane ; Computational biology ; Fluorescence ; Biology Luminescence and Fluorescent Materials ; Lipid Membrane Structure and Behavior ; Advanced biosensing and bioanalysis techniques
Authors: Joshua Saczek | Koren Murphy | Vladimir Živković | Aditya Putranto | Stevin S. Pramana
Source: Soft Matter (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Impact of coating particles on liquid marble lifetime: reactor engineering approach to evaporation Liquid marbles are soft matter objects characterised by a liquid droplet enclosed within a hydrophobic particle coating, preventing wetting. This distinctive structure serves as active sites for solid-liquid-gas reactions. However, the impact the chosen coating material has on liquid marble stability, particularly regarding the number of coating layers and material wetting, remains uncertain. There is a need for a modelling approach to predict the overall lifetime considering these coating characteristics. This study reveals that for PTFE liquid marbles evaporating at ambient temperature, smaller coating particles (250 nm) extend their lifetime by forming a multilayered coating. Conversely, using larger particle sizes (200 μm) results in the formation of monolayer liquid marbles with shorter lifetimes than their equivalent naked droplets. Additionally, a higher number of particle layers and a larger contact angle generally enhance the liquid marble's lifetime. For multilayered liquid marbles comprised of smaller particles (250 nm), the particle contact angle is found to have a more significant impact than the number of layers on lifetime extension, whereas the opposite holds true for larger particle sizes (20 μm). A modelling approach using the reactor engineering method for liquid marble evaporation demonstrates excellent agreement with experimental results, yielding an <i>R</i><sup>2</sup> of 0.996. The implementation of this specific model, capable of assessing lifetime across various physical modifications, will enhance our understanding of liquid marble properties before their application in biomedical, microreactor, and green technologies. Wetting ; Coating ; Evaporation ; Particle (ecology) ; Materials science ; Chemical engineering ; Composite material ; Thermodynamics ; Physics ; Geology ; Engineering Pickering emulsions and particle stabilization
Authors: Shilong Yang | Tianying Wang | Kaibin Li | Weize Wang | Yangguang Liu | Ting Yang
Source: Coatings (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

Investigation on the Thermal–Mechanical Properties of YbRESiO5 (RE = Yb, Eu, Gd, Ho, Tm, Lu, Y, Sc): First-Principles Calculations and Thermal Performance Experiments Environmental barrier coatings are critically needed in the future to safeguard SiC-based ceramic matrix composites (SiC CMCs) used in gas turbines. Element doping of rare earth monosilicates could further improve the properties of the coating. The crystal structure, elastic properties, and resistance to water vapor corrosion of Yb2SiO5 and YbRESiO5 (where RE = Sc, Y, Eu, Gd, Ho, Tm, Lu) were examined in this study using first-principles calculations. When RE is Yb, the material is Yb2SiO5. Based on the outcomes of the calculation, we prepared YbRESiO5 (RE = Sc, Yb, Eu) and studied the thermodynamic properties. The findings show that YbReSiO5’s resistance to water vapor corrosion is as follows: YbLuSiO5 &lt; YbEuSiO5 &lt; YbGdSiO5 &lt; YbYSiO5 &lt; Yb2SiO5 &lt; YbTmSiO5 &lt; YbHoSiO5 &lt; YbScSiO5. YbScSiO5 has a lower unit cell volume, average Re-O bond length, and thermal expansion coefficient than Yb2SiO5, while YbEuSiO5 has the reverse pattern. Moreover, of the eight materials, YbScSiO5 has the greatest elastic modulus and lattice distortion. After doping with Eu, YbEuSiO5 exhibits a decrease in thermal conductivity by nearly thirty percent compared to Yb2SiO5, due to the formation of oxygen vacancies. The development of environmental barrier coating materials may benefit from these discoveries. Thermal ; Materials science ; Thermodynamics ; Analytical Chemistry (journal) ; Physics ; Chemistry Nuclear materials and radiation effects ; Nuclear Materials and Properties ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Nasrat Hannah Shudin | Ryuto Eguchi | Takeshi Fujita | Tomoharu Tokunaga | Ayako Hashimoto | Hideki Abe
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Phase textures of metal–oxide nanocomposites self-orchestrated by atomic diffusions through precursor alloys Metal-oxide nanocomposites (MONs) are of pivotal importance as electrode materials, yet lack a guiding principle to tune their phase texture. Here we report that the phase texture of MONs can be tuned at the nanoscale by controlling the nanophase separation of precursor alloys. <i>In situ</i> transmission electron microscopy (<i>in situ</i> TEM) has demonstrated that a MON material of platinum (Pt) and cerium oxide (CeO<sub>2</sub>) is obtained through promoted nanophase separation of a Pt<sub>5</sub>Ce precursor alloy in an atmosphere containing oxygen (O<sub>2</sub>) and carbon monoxide (CO). The Pt-CeO<sub>2</sub> MON material comprised an alternating stack of nanometre-thick layers of Pt and CeO<sub>2</sub> in different phase textures ranging from lamellae to mazes, depending on the O<sub>2</sub> fraction in the atmosphere. Mathematical simulations have demonstrated that the phase texture of MONs originates from a balance in the atomic diffusions across the alloy precursor, which is controllable by the O<sub>2</sub> fraction, temperature, and composition of the precursor alloys. Nanocomposite ; Oxide ; Metal ; Texture (cosmology) ; Materials science ; Phase (matter) ; Nanotechnology ; Electrode ; Chemical engineering ; Metallurgy ; Chemistry ; Physical chemistry ; Organic chemistry ; Computer science ZnO doping and properties ; Semiconductor materials and devices ; Transition Metal Oxide Nanomaterials
Authors: Giacomo Canale | Roberto Citarella
Source: Materials (article, 2024-06-20)
Field: Materials Science — Ceramics and Composites

Oxidation Driven Damage on SiC/BN/SiC Ceramic Matrix Composite Aero-Engine Structures: An Iterative Computational Framework Ceramic matrix composites (CMCs) could be a game changer in the aero-engine industry. Their density is circa one-third of their metallic counterpart. CMCs, furthermore, offer increased strength and greater capability at very high temperatures. This would allow for a reduction in cooling and an increased engine performance. Some challenges, besides the complexity of the manufacturing process, however, remain for the structural integrity of this technology. CMCs are inherently brittle; furthermore, they tend to oxidise when attacked by water or oxygen, and their constituents become brittle and more prone to failure. There are two main points of novelty proposed by this work. The first one is to model and reproduce recent oxidation experimental data with a simple Fick's law implemented in Abaqus. The parameters of this modelling are a powerful tool for the design of such material systems. The second aspect consists in the development of a new computational framework for iteratively calculating oxygen diffusion and stiffness degradation of the material. Oxidation and stiffness degradation are in fact coupled phenomena. The crack (or microcracking) opening, the function of applied stress, accelerates oxygen diffusion whilst the oxidation diffusion itself contributes to embrittlement and then damage introduction in the material system. Ceramic matrix composite ; Materials science ; Composite number ; Composite material ; Ceramic ; Aero engine ; Ceramic composite ; Matrix (chemical analysis) ; Silicon carbide ; Mechanical engineering ; Engineering Advanced ceramic materials synthesis ; Aluminum Alloys Composites Properties ; Energetic Materials and Combustion
Authors: Yi Huang | Jingjing Nie | Weimin Bai | Songsong Hu | Xinming Wang | Ligang Zhang | Libin Liu
Source: Materials (article, 2024-04-22)
Field: Materials Science — Materials Chemistry

Diffusivities and Atomic Mobilities in BCC Ti-Fe-Cr Alloys In this research, the diffusion behaviors within the Ti-Fe-Cr ternary system were examined at the temperatures of 1273 K and 1373 K through the diffusion couple technique. This study led to the determination of both ternary inter-diffusion and impurity diffusion coefficients in the body-centered cubic (bcc) phase for the Ti-Fe-Cr alloy, utilizing the Whittle-Green and Hall methods. The statistics show that the average diffusion coefficients D˜FeFeTi and D˜CrCrTi measured at 1273 K were 1.34 × 10<sup>-12</sup> and 3.66 × 10<sup>-13</sup>, respectively. At 1373 K, the average values of D˜FeFeTi and D˜CrCrTi were 4.89 × 10<sup>-12</sup> and 1.43 × 10<sup>-12</sup>. By adopting the CALPHAD method, a self-consistent database for atomic mobility in the bcc phase of the Ti-Fe-Cr system was established. This database underwent refinement by comparing the newly acquired diffusion coefficients with data from the existing literature. Diffusion simulations for the diffusion couples were performed, drawing on the established database. The error between the simulated diffusion coefficient and the experimental measurement data is within 15%, and the simulated data of the component distance distribution and diffusion path are in good agreement with the experimental data. The simulations generated results that aligned well with the observed experimental diffusion characteristics, thereby affirming the reliability and accuracy of the database. Mobilities ; Materials science ; Diffusion ; Chemical physics ; Metallurgy ; Condensed matter physics ; Thermodynamics ; Chemistry ; Physics Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Advanced materials and composites
Authors: Hasan Onur Tan | Selçuk Atasoy | Sıtkı Aktaş
Source: Türk doğa ve fen dergisi :/Türk doğa ve fen dergisi (article, 2024-06-28)
Field: Materials Science — Materials Chemistry

The Effect of Boriding Temperature and Time on the Structural and Mechanical Properties of M42 Steel In this study, the effect of boriding temperature and time on the structural and mechanical properties of M42 high speed steel were investigated. Samples placed in Ekabor II powder were exposed to pack boriding treatment at 900°C and 1000°C for 4 hour and at 950°C for 2, 4 and 6 hours. Scanning electron microscope (SEM) images indicate that boron diffuses into the samples and a sawtooth-like cross-sectional morphology is formed. The presence of boron has also been proven by Energy Dispersive X-ray spectrometry (EDX). In addition, it was determined that boron layer thickness increased with increasing boriding temperature. When the microhardness values were examined, it was observed that the sample borided at the highest temperature had the highest hardness value and the hardness values decrease with the decreasing of boriding temperature. Similar results were also obtained regarding the boriding time. The highest microhardness and layer thickness values were obtained after 6 hours of boriding. Additionally, it was observed that the hardness values of borided samples decreased as they moved from the surface to the inner parts. Boriding ; Indentation hardness ; Materials science ; Metallurgy ; Boron ; Scanning electron microscope ; Boride ; Composite material ; Microstructure ; Chemistry Metal Alloys Wear and Properties ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Michele Ciarletta | Brian Straughan | Vincenzo Tibullo
Source: Mechanics Research Communications (article, 2024-04-08)
Field: Materials Science — Materials Chemistry

Discontinuity waves in temperature and diffusion models Forcing (mathematics) ; Amplitude ; Shock wave ; Discontinuity (linguistics) ; Physics ; Mechanics ; Nonlinear system ; Thermal conduction ; Diffusion ; Heat equation ; Classical mechanics ; Mathematical analysis ; Mathematics ; Thermodynamics ; Optics Material Dynamics and Properties ; Nonlinear Dynamics and Pattern Formation ; Navier-Stokes equation solutions