jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Christoph Reimuth | Binbin Lin | Yangyiwei Yang | Peter Stein | Xiandong Zhou | Bai‐Xiang Xu
Source: Journal of Applied Physics (article, 2021-07-20)
Field: Materials Science — Materials Chemistry

Chemo-mechanical study of dislocation mediated ion diffusion in lithium-ion battery materials A mechanically coupled diffusion model combined with finite element formulation is developed to study the influence of dislocations on ion diffusion in lithium-ion batteries. The dislocation is modeled by the regularized eigenstrain based on a non-singular continuum dislocation theory. The model is validated with the analytical solution of the stress field of edge dislocations and the solution for the stress-dependent equilibrium concentration around the dislocation. Simulation results on LiMn2O4 demonstrate strong ion enrichment and depletion on the tensile and compressive sides of an edge dislocation, respectively. A stronger influence of the edge dislocation on diffusion is found at a lower state-of-charge, which verifies the experimental observation reported in the literature. The diffusion-induced stress compensates partially the stress field of the edge dislocation and is ascertained to have a state-of-charge dependency. The existence of dislocation does not introduce obvious mobility anisotropy in the bulk material but it results in local mobility heterogeneity around the dislocation. A three-dimensional simulation of the diffusion along the edge dislocation line reveals that the pipe diffusion can be initiated or accelerated on the tensile side of the edge dislocation. Materials science ; Dislocation ; Peierls stress ; Ion ; Dislocation creep ; Eigenstrain ; Condensed matter physics ; Diffusion ; Stress field ; Stress (linguistics) ; Ultimate tensile strength ; Composite material ; Thermodynamics ; Chemistry ; Finite element method ; Physics ; Residual stress Microstructure and mechanical properties ; Advancements in Battery Materials ; Aluminum Alloys Composites Properties
Authors: Junde Xing | Na Li | Yukun Liang | Fang Zhu
Source: Journal of Dispersion Science and Technology (article, 2021-06-06)
Field: Chemistry — Analytical Chemistry

Microwave-assisted synthesis of magnetic Pb(II)-imprinted-poly(schiff base-co-MAA) for selective recognition and extraction of Pb(II) from industrial wastewater Microwave-assisted magnetic Pb(II)-imprinted-poly(schiff base-co-Methacrylic acid) (MA/Fe3O4@Pb(II)-IIP) was prepared by inverse emulsion-suspension polymerization using lead ion as template ion, methacrylic acid and salicylaldehyde schiff base as bifunctional monomers, ethylene glycol dimethacrylate and azodiisobutyronitrile as cross linker and initiator, respectively. The influence of various single factor on the adsorption effect was analyzed. MA/Fe3O4@Pb(II)-IIP had the best adsorption capacity at 60 mg·L−1, pH 6, 303 K and 60 min, and the maximum value was 107.75 mg·g−1. The adsorption mechanism of MA/Fe3O4@Pb(II)-IIP was evaluated by kinetic model and adsorption isotherm. The experimental process could be better fitted by pseudo-second-order kinetics, intra-particle diffusion model and Langmuir adsorption isotherm. Under the optimum SPE conditions of pH 6, 10 ug·L−1 Pb(II) solution and 5 mL, 0.5 M eluent, the extraction rates of MA/Fe3O4@Pb(II)-IIP for Pb2+, Cu2+, Cd2+ and Zn2+ were 92.32%, 41.86%, 31.39% and 30.57%, respectively, indicating that it had good reusability and specific recognition. The regeneration and reuse studies revealed that the MA/Fe3O4@Pb(II)-IIP showed no significant decrease in 5 cycles. All these adsorption performance suggested that the proposed polymer had specific recognition ability, high selectivity and high stability. It can be a promising candidate for selective recognition of lead(II) in industrial wastewater. HighlightsMA/Fe3O4@Pb(II)-IIP was synthesized using inverse emulsion-suspension polymerization method.MA/Fe3O4@Pb(II)-IIP used schiff base and methacrylic acid as functional monomers.Microwave-assisted technology can catalyze the thermal reaction, increasing the temperature rapidly.Solid-phase extraction was developed to extract and determine lead(II) from wastewater. Ethylene glycol dimethacrylate ; Adsorption ; Chemistry ; Suspension polymerization ; Methacrylic acid ; Langmuir adsorption model ; Nuclear chemistry ; Schiff base ; Extraction (chemistry) ; Chromatography ; Polymerization ; Polymer chemistry ; Polymer ; Organic chemistry Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Electrochemical Analysis and Applications
Authors: Ebru Kurtulbaş | İrem Toprakçı | Ayşe Gizem Pekel | Selin Şahin
Source: Biomass Conversion and Biorefinery (article, 2021-06-16)
Field: Chemistry — Organic Chemistry

A model study for decolorization reasons: β-carotene removal and its kinetics and thermodynamics behaviors Amberlite ; Endothermic process ; Adsorption ; Chemistry ; Freundlich equation ; Langmuir ; Kinetics ; Diffusion ; Chromatography ; Context (archaeology) ; Thermodynamics ; Organic chemistry Edible Oils Quality and Analysis ; Antioxidant Activity and Oxidative Stress ; Dye analysis and toxicity
Authors: Marco Lo Presti | Danilo Vona | Roberta Ragni | Stefania R. Cicco | Gianluca M. Farinola
Source: MRS Communications (article, 2021-04-15)
Field: Materials Science — Biomaterials

Perspectives on applications of nanomaterials from shelled plankton Abstract Biomineralization ubiquitously occurs in plankton, featuring hierarchically nanostructured shells that display several properties that benefit their host survival. Nanostructures’ shapes and many of these properties are tunable through in vitro or in vivo modification of microorganisms, making their shells very appealing for applications in materials sciences. Despite the abundance of shell-forming species, research has focused mainly on diatoms and coccolithophores microalgae, with current scientific literature mostly targeting the development of photonic, biomedical and energy storage/conversion devices. This prospective article aims to critically overview potentialities of nanomaterials from biomineralizing plankton, possible outcomes and technological impact relevant to this technology. Graphic Abstract Nanotechnology ; Nanomaterials ; Materials science ; Biomineralization ; Plankton ; Systems engineering ; Biochemical engineering ; Astrobiology ; Biology ; Ecology ; Engineering Diatoms and Algae Research ; Algal biology and biofuel production ; Paleontology and Stratigraphy of Fossils
Authors: Jon Maiz | Ester Verde‐Sesto | Isabel Asenjo‐Sanz | Paula Malo de Molina | B. Frick | José A. Pomposo | Arantxa Arbe | Juan Colmenero
Source: Polymers (article, 2021-07-14)
Field: Materials Science — Polymers and Plastics

Dynamic Processes and Mechanisms Involved in Relaxations of Single-Chain Nano-Particle Melts We present a combined study by quasielastic neutron scattering (QENS), dielectric and mechanical spectroscopy, calorimetry and wide-angle X-ray diffraction on single-chain nano-particles (SCNPs), using the corresponding linear precursor chains as reference, to elucidate the impact of internal bonds involving bulky cross-links on the properties of polymer melts. Internal cross-links do not appreciably alter local properties and fast dynamics. This is the case of the average inter-molecular distances, the β-relaxation and the extent of the atomic displacements at timescales faster than some picoseconds. Contrarily, the α-relaxation is slowed down with respect to the linear precursor, as detected by DSC, dielectric spectroscopy and QENS. QENS has also resolved broader response functions and stronger deviations from Gaussian behavior in the SCNPs melt, hinting at additional heterogeneities. The rheological properties are also clearly affected by internal cross-links. We discuss these results together with those previously reported on the deuterated counterpart samples and on SCNPs obtained through a different synthesis route to discern the effect of the nature of the cross-links on the modification of the diverse properties of the melts. Relaxation (psychology) ; Quasielastic neutron scattering ; Materials science ; Chemical physics ; Picosecond ; Dielectric ; Particle (ecology) ; Spectroscopy ; Neutron scattering ; Calorimetry ; Neutron diffraction ; Rheology ; Scattering ; Small-angle neutron scattering ; Crystallography ; Thermodynamics ; Chemistry ; Crystal structure ; Physics ; Optics ; Composite material Polymer Nanocomposites and Properties ; Material Dynamics and Properties ; Polymer crystallization and properties
Authors: Instituto Politécnico Nacional, UPIIG, Silao de la Victoria, Guanajuato, México | Estefania Joaquín-Medina | Laura Patiño-Saldivar | Alba Nelly Ardila Arias | Politécnico Colombiano Jaime Isaza Cadavid, Medillín, Colombia | Mercedes Salazar-Hernández | Departamento de Ingeniería en Minas, Metalurgía y Geología, Universidad de Guanajuto, Guanajuato, México | José A. Hernández
Source: Tecnología y Ciencias del Agua (article, 2021-03-31)
Field: Chemistry — Analytical Chemistry

Bioadsorption of methyl orange and methylene blue contained in water using as bioadsorbent natural brushite (nDCPD) La industria textil contribuye de modo significativo a la contaminación del agua con colorantes, principalmente en sus efluentes, que contienen diferentes colorantes, en especial azul de metileno (MB) y naranja de metilo (MO). En este estudio se investigó la adsorción en equilibrio de MB y MO presentes en el agua utilizando nDCPD como bioadsorbente, un material eco-económico y ecológico. Los datos experimentales de equilibrio seleccionados se ajustan con las isotermas especificadas en la literatura; dan el mejor ajuste con Freundlich en ambos tintes y se tiene la mejor capacidad de adsorción a 45 °C (179.84 mg/g) y 25 °C (165.6 mg/g) para MB y MO, respectivamente. El análisis termodinámico nos dice que la adsorción es un proceso espontáneo e irreversible para ambos tintes; sin embargo, para MB, la eliminación es endotérmica y MO es exotérmica. La cinética del bioadsorbente con los colorantes indica que sigue una cinética de pseudo segundo orden para MB (125.1 mg/g a 25 °C), mientras que para MO (193.3 mg/g a 45 °C) es de orden pseudoprimero. Se puede especificar que el nDCPD tiene afinidad por ambos colorantes, por lo que este material puede ser específico para su uso en el tratamiento del agua a bajo costo. Physics ; Humanities ; Chemistry ; Methylene blue ; Mineralogy ; Molecular biology ; Stereochemistry ; Philosophy ; Biology ; Biochemistry ; Photocatalysis Dye analysis and toxicity ; Water Quality Monitoring and Analysis ; Adsorption and biosorption for pollutant removal
Authors: Christopher Perez | Robert Knepper | Michael P. Marquez | Eric Forrest | Alexander S. Tappan | Mehdi Asheghi | Kenneth E. Goodson | Elbara Ziade
Source: Advanced Materials Interfaces (article, 2021-12-04)
Field: Materials Science — Materials Chemistry

Non‐Contact Mass Density and Thermal Conductivity Measurements of Organic Thin Films Using Frequency–Domain Thermoreflectance Abstract Thin‐film organic materials are broadly used to study amorphous stabilization of active pharmaceuticals, control explosive detonation phenomena, and introduce insulation in novel thermal barriers. Their synthesis, however, introduces defects and thickness variations that warrant careful characterization of local thermophysical properties such as thermal conductivity and mass density. Here, wide bandwidth (200 Hz to 20 MHz) frequency–domain thermoreflectance (FDTR) is demonstrated to simultaneously extract the thermal conductivity and mass density of 1 μm physical vapor‐deposited indomethacin films on Si and SiO 2 substrates, as well as 10 and 100 μm films on Si. By assuming a bulk specific heat capacity, mass densities are determined with FDTR measurements of volumetric heat capacity and are in good agreement with the literature, as well as models based upon a dependence on porosity and the kinetic theory for phonons. Lastly, it is found that for broad‐band FDTR measurements, insulating substrates provide improved fidelity for the extraction of thermal conductivity and volumetric heat capacity in organic thin films. Overall, this work demonstrates the potential for FDTR as a non‐contact method to determine microscale mass density variations across the surface and thickness of organic thin films. Materials science ; Thermal conductivity ; Thin film ; Microscale chemistry ; Amorphous solid ; Heat capacity ; Composite material ; Optoelectronics ; Nanotechnology ; Thermodynamics Thermal properties of materials ; Material Dynamics and Properties ; Phase Equilibria and Thermodynamics
Authors: Pedro E. S. Silva | Ricardo Chagas | Susete N. Fernandes | P. Pierański | Robin L. B. Selinger | M. H. Godinho
Source: Communications Materials (article, 2021-07-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Travelling colourful patterns in self-organized cellulose-based liquid crystalline structures Abstract Cellulose-based systems are useful for many applications. However, the issue of self-organization under non-equilibrium conditions, which is ubiquitous in living matter, has scarcely been addressed in cellulose-based materials. Here, we show that quasi-2D preparations of a lyotropic cellulose-based cholesteric mesophase display travelling colourful patterns, which are generated by a chemical reaction-diffusion mechanism being simultaneous with the evaporation of solvents at the boundaries. These patterns involve spatial and temporal variation in the amplitude and sign of the helix´s pitch. We propose a simple model, based on a reaction-diffusion mechanism, which simulates the observed spatiotemporal colour behaviour. Mesophase ; Cellulose ; Sign (mathematics) ; Lyotropic ; Diffusion ; Chemical physics ; Liquid crystal ; Mechanism (biology) ; Materials science ; Lyotropic liquid crystal ; Helix (gastropod) ; Evaporation ; Chemical engineering ; Liquid crystalline ; Biological system ; Chemistry ; Physics ; Thermodynamics ; Optoelectronics ; Engineering ; Geology ; Mathematics Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Pickering emulsions and particle stabilization
Authors: Jassim Hosny Al Dalaeen | Yashfeen Khan | Anees Ahmad
Source: Advances in Nanoparticles (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Synthesis and Application of Nanocomposite Reinforced with Decorated Multi Walled Carbon Nanotube with Luminescence Quantum Dots Amidst the COVID-19 pandemic, environmental problems such as energy crisis, global warming, and contamination from pathogenic micro-organisms are still prevailed and strongly demanded progress in high-performance energy storing and anti-microbial materials. The nanocomposites are materials that have earned large interest owing to their promising applications for countering global issues related to sustainable energy and a flourishing environment. Here, polypyrrole coated hybrid nanocomposites of multi-walled carbon nanotube and cadmium sulfide quantum dots named MCP were synthesized using facile and low-cost in-situ oxidative polymerization method. Characterization techniques confirmed the synthesis. Electrochemical studies showed that the nanocomposite 1-MCP showed an impressively higher super capacitance behavior in comparison to f-MWCNT, 7-MCP and 5-MCP. The improved performance of the nanocomposites was attributed mainly to the good conductivity of carbon nanotubes and polypyrrole, high surface area, and stability of the carbon nanotubes and the high electrocatalytic activity of the cadmium sulfide quantum dots. Owing to the synergistic effect of MWCNT, CdS, and PPy the synthesized ternary nanocomposite also inhibited the growth and multiplication of tested bacteria such as S. aureus, and E. coli completely within 24 h. On the whole, the assimilated nanocomposite MCP opens promising aspects for the development of upcoming energy storage devices and as an antibacterial agent. Nanocomposite ; Carbon nanotube ; Materials science ; Quantum dot ; Nanotechnology ; Nanotube ; Environmental pollution ; Polymerization ; Cadmium sulfide ; Sulfide ; Chemical engineering ; Composite material ; Polymer ; Metallurgy Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Aldo Ledesma–Durán | J. Munguía-Valadez | José A. Moreno-Razo | S. I. Hernández | I. Santamarı́a-Holek
Source: Frontiers in Physics (article, 2021-03-25)
Field: Materials Science — Materials Chemistry

Entropic Effects of Interacting Particles Diffusing on Spherical Surfaces We present a molecular dynamics and theoretical study on the diffusion of interacting particles embedded on the surface of a sphere. By proposing five different interaction potentials among particles, we perform molecular dynamics simulations and calculate the mean square displacement (MSD) of tracer particles under a crowded regime of high surface density. Results for all the potentials show four different behaviors passing from ballistic and transitory at very short times, to sub-diffusive and saturation behaviors at intermediary and long times. Making use of irreversible thermodynamics theory, we also model the last two stages showing that the crowding induces a sub-diffusion process similar to that caused by particles trapped in cages, and that the saturation of the MSD is due to the existence of an entropic potential that limits the number of accessible states to the particles. By discussing the convenience of projecting the motions of the particles over a plane of observation, consistent with experimental capabilities, we compare the predictions of our theoretical model with the simulations showing that these stages are remarkably well described in qualitative and quantitative terms. Mean squared displacement ; Diffusion ; Statistical physics ; Molecular dynamics ; Saturation (graph theory) ; Physics ; Chemical physics ; Displacement (psychology) ; Plane (geometry) ; Entropic force ; Surface (topology) ; Classical mechanics ; Thermodynamics ; Quantum mechanics ; Mathematics ; Geometry Material Dynamics and Properties ; Spectroscopy and Quantum Chemical Studies ; Advanced Thermodynamics and Statistical Mechanics
Authors: Sevgi Kocaoba | Mehtap Duman Parlak | Münevver Arısoy
Source: Journal of Analytical Science & Technology (article, 2021-06-08)
Field: Chemistry — Analytical Chemistry

The use of Phanerochaete chrysosporium for modification of bentonite for preconcentration and determination of heavy metals Abstract In this study, a solid phase extraction method was successfully applied in the preconcentration and determination of trace levels of Cu(II) and Cd(II) ions and Phanerochaete chrysosporium (white rot fungus) modified bentonite was used as adsorbent. After the biosorption of Cu(II) and Cd(II) ions, metal concentrations in the samples were determined by atomic absorption spectrophotometry. pH, adsorbent amount, eluent type, sample volume, and flow rate, which are effective in the adsorption of metal ions, have been studied. 1 M HCl was used for desorption of these metal ions retained (recovery 95–100%). In addition, the effect of interfered ions has also been investigated. Sorption data were examined according to Langmuir and Freundlich adsorption equations. The results obtained show that the applied method has a high metal biosorption capacity, and Cu(II) and Cd(II) ions are successfully recovered. It was also successful in applying the proposed enrichment method to real water samples. Recovery values between 92.3% and 97.3% were obtained for the studied metal ions. According to the results, the proposed method can be successfully applied to water analysis at 95% confidence interval. Adsorption ; Biosorption ; Sorption ; Bentonite ; Freundlich equation ; Desorption ; Metal ions in aqueous solution ; Langmuir ; Phanerochaete ; Chemistry ; Metal ; Chromatography ; Nuclear chemistry ; Chemical engineering ; Biodegradation Analytical chemistry methods development ; Water Quality Monitoring and Analysis ; Adsorption and biosorption for pollutant removal
Authors: Theresa Hennig | Michael Kühn
Source: Minerals (article, 2021-10-03)
Field: Chemistry — Inorganic Chemistry

Potential Uranium Migration within the Geochemical Gradient of the Opalinus Clay System at the Mont Terri Transport properties of potential host rocks for nuclear waste disposal are typically determined in laboratory or in-situ experiments under geochemically controlled and constant conditions. Such a homogeneous assumption is no longer applicable on the host rock scale as can be seen from the pore water profiles of the potential host rock Opalinus Clay at Mont Terri (Switzerland). The embedding aquifers are the hydro-geological boundaries, that established gradients in the 210 m thick low permeable section through diffusive exchange over millions of years. Present-day pore water profiles were confirmed by a data-driven as well as by a conceptual scenario. Based on the modelled profiles, the influence of the geochemical gradient on uranium migration was quantified by comparing the distances after one million years with results of common homogeneous models. Considering the heterogeneous system, uranium migrated up to 24 m farther through the formation depending on the source term position within the gradient and on the partial pressure of carbon dioxide pCO2 of the system. Migration lengths were almost equal for single- and multicomponent diffusion. Differences can predominantly be attributed to changes in the sorption capacity, whereby pCO2 governs how strong uranium migration is affected by the geochemical gradient. Thus, the governing parameters for uranium migration in the Opalinus Clay can be ordered in descending priority: pCO2, geochemical gradients, mineralogical heterogeneity. Uranium ; Geology ; Pore water pressure ; Aquifer ; Groundwater ; Geochemistry ; Homogeneous ; Mineralogy ; Radiogenic nuclide ; Sorption ; Chemistry ; Geotechnical engineering ; Materials science Radioactive element chemistry and processing ; Geochemistry and Geologic Mapping ; Groundwater flow and contamination studies
Authors: Michel Mermoux | Christian Duriez | Olivia Coindreau
Source: Corrosion Science (article, 2021-02-27)
Field: Materials Science — Materials Chemistry

High temperature Zircaloy-4 oxidation in water vapour-containing environments examined with Raman imaging and labelled oxygen Thermogravimetry ; Oxygen ; Cubic zirconia ; Water vapor ; Raman spectroscopy ; Oxide ; Chemistry ; Corrosion ; Nitrogen ; High-temperature corrosion ; Inorganic chemistry ; Mass spectrometry ; Adsorption ; Diffusion ; Porosity ; Analytical Chemistry (journal) ; Environmental chemistry ; Physical chemistry ; Organic chemistry ; Thermodynamics Nuclear Materials and Properties ; Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science
Authors: Gheorghe Sorin Paraoanu
Source: New Journal of Physics (article, 2021-02-02)
Field: Materials Science — Materials Chemistry

Klein tunneling through the trapezoidal potential barrier in graphene: conductance and shot noise Abstract When a single-layer graphene sheet is contacted with metallic electrodes, tunnel barriers are formed as a result of the doping of graphene by the metal in the contact region. If the Fermi energy level is modulated by a gate voltage, the phenomenon of Klein tunneling results in specific features in the conductance and noise. Here we obtain analytically exact solutions for the transmission and reflection probability amplitudes using a trapezoidal potential barrier, allowing us to calculate the differential conductance and the Fano factor for a graphene sheet in the ballistic regime. We put in evidence an unexpected global symmetry—the transmission probability is the same for energies symmetric with respect to half of the barrier height. We outline a proposal for the experimental verification of these ideas using realistic sample parameters. Fano factor ; Graphene ; Quantum tunnelling ; Conductance ; Rectangular potential barrier ; Shot noise ; Fermi energy ; Amplitude ; Transmission (telecommunications) Graphene research and applications ; Quantum and electron transport phenomena ; Advanced Physical and Chemical Molecular Interactions