jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yongyut Laosiritaworn | Atchara Punya Jaroenjittichai
Source: Heliyon (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

Interfacial stability and electronic properties of YBCO/ABO3 heterostructures: A comparative DFT study In this study, we utilized density functional theory (DFT) to analyze the interfacial properties of YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub> (YBCO) with perovskite metal oxides LaAlO<sub>3</sub> (LAO), KTaO<sub>3</sub> (KTO), and SrTiO<sub>3</sub> (STO). We focused on surface energies, lattice mismatches, strain energies, and adhesion energies to gauge the stability and compatibility of these interfaces. Our findings indicate that KTO exhibits the highest surface preference due to its lowest surface energy (0.054 eV/Å <sup>2</sup>), suggesting superior surface stability. Moreover, LAO and STO show minor lattice mismatches with YBCO, implying effective interface integration, while YBCO/KTO interfaces experience significant strain due to extensive lattice mismatches. STO is distinguished by the lowest strain energy (0.07 eV), indicating minimal energy requirement for lattice mismatch accommodation, unlike KTO, which demonstrates high strain energy (0.42 eV) and potential structural distortions. The strongest interfacial bond, as indicated by an adhesion energy of -2.16 eV, was observed at YBCO/LAO, while the weakest was found at the YBCO/KTO interface, with an adhesion energy of -0.56 eV. Additionally, charge density difference (CDD) analysis highlighted electron density redistribution at the interfaces, predominantly around interfacial oxygen atoms, indicating a mix of ionic and covalent bonding. This study provides comparative insights into the interfacial characteristics of YBCO/ABO<sub>3</sub> heterostructures, suggesting pathways for optimizing their design and performance. Density functional theory ; Heterojunction ; Materials science ; Condensed matter physics ; Stability (learning theory) ; Electronic structure ; Nanotechnology ; Chemical physics ; Computational chemistry ; Physics ; Chemistry ; Optoelectronics ; Computer science Electronic and Structural Properties of Oxides ; ZnO doping and properties ; Magnetic and transport properties of perovskites and related materials
Authors: Wolf Wüster | Pit Gebbers | Alois Renn | Matthias Bütikofer | Sophie Rüdiger | Roland P Riek | Felix Torres
Source: Magnetic Resonance (article, 2024-05-15)
Field: Chemistry — Spectroscopy

Light-coupled cryogenic probes to detect low-micromolar samples and allow for an automated NMR platform Recent advances in NMR fragment screening use sample illumination to boost NMR sensitivity, reduce measurement time to a few seconds, and reduce sample concentration to a few micromolars. Nevertheless, the absence of a fully automated solution to measure several hundreds of samples with photoinduced hyperpolarization limits the large-scale applicability of the method. We present a setup to couple an optical fiber with a cryogenic probe using the flow-cell accessory port. This setup is compatible with commercially available autosamplers, enabling the fully automated measurement of several hundreds of samples per day. Chemistry ; Nuclear magnetic resonance ; Physics Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; NMR spectroscopy and applications
Authors: Alexandre Pofelski | S. València | Yoav Kalcheim | Pavel Salev | A. Rivera | Chubin Huang | Mohamad‐Assaad Mawass | Florian Kronast | Iván K. Schuller | Yimei Zhu | Javier del Valle
Source: Physical Review Materials (article, 2024-03-27)
Field: Materials Science — Polymers and Plastics

Domain nucleation across the metal-insulator transition of self-strained <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="normal">V</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> films Bulk ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$ features concomitant metal-insulator (MIT) and structural (SPT) phase transitions at ${T}_{\mathrm{C}}\ensuremath{\sim}160$ K. In thin films, where the substrate clamping can impose geometrical restrictions on the SPT, the epitaxial relation between the ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$ film and substrate can have a profound effect on the MIT. Here, we present a detailed characterization of domain nucleation and growth across the MIT in (001)-oriented ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$ films grown on sapphire. By combining scanning electron transmission microscopy and photoelectron emission microscopy (PEEM), we imaged the MIT with planar and vertical resolution. We observed that upon cooling, insulating domains nucleate at the top of the film, where strain is lowest, and expand downwards and laterally. This growth is arrested at a critical thickness of 50 nm from the substrate interface, leaving a persistent bottom metallic layer. As a result, the MIT cannot take place in the interior of films below this critical thickness. However, PEEM measurements revealed that insulating domains can still form on a very thin superficial layer at the top interface. Our results demonstrate the intricate spatial complexity of the MIT in clamped ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$, especially the strain-induced large variations along the $c$ axis. Engineering the thickness-dependent MIT can provide an unconventional way to build out-of-plane geometry devices by using the persistent bottom metal layer as a native electrode. Materials science ; Nucleation ; Epitaxy ; Crystallography ; Substrate (aquarium) ; Thin film ; Condensed matter physics ; Layer (electronics) ; Nanotechnology ; Physics ; Thermodynamics ; Chemistry Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Ga2O3 and related materials
Authors: Hussein Fakih | Mahdi Faour | Wafa Saoud | Yahia Awad
Source: International Journal of Mathematics and Computer in Engineering (article, 2024-01-10)
Field: Materials Science — Materials Chemistry

On the complex version of the Cahn–Hilliard–Oono type equation for long interactions phase separation Abstract This paper focuses on the complex version of the Cahn-Hilliard-Oono equation with Neumann boundary conditions, which is used to capture long-range nonlocal interactions in the phase separation process. The first part of the paper establishes the well-posedness of the corresponding stationary problem associated with the equation. Subsequently, a numerical model is constructed using a finite element discretization in space and a backward Euler scheme in time. We demonstrate the existence of a unique solution to the stationary problem and obtain error estimates for the numerical solution. This, in turn, serves as proof of the convergence of the semi-discrete scheme to the continuous problem. Finally, we establish the convergence of the fully discrete problem to the semi-discrete formulation. Cahn–Hilliard equation ; Phase (matter) ; Separation (statistics) ; Type (biology) ; Physics ; Mathematics ; Geology ; Mathematical analysis ; Partial differential equation ; Statistics Solidification and crystal growth phenomena ; nanoparticles nucleation surface interactions ; Advanced Mathematical Modeling in Engineering
Authors: Zhiyu Zhang | Chenghui Kuang | Haofeng Zang | Yonghua Lü | Pei Wang
Source: Chinese Optics Letters (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simultaneously detecting transversal and longitudinal displacement with the dielectric metasurface The compact, sensitive, and multidimensional displacement measurement device plays a crucial role in semiconductor manufacture and high-resolution optical imaging. The metasurface offers a promising solution to develop high-precision displacement metrology. In this work, we proposed and experimentally demonstrated a two-dimensional displacement (XZ) measurement device by a dielectric metasurface. Both transversal and longitudinal displacements of the metasurface can be obtained by the analysis of the interference optical intensity that is generated by the deflected light beams while the metasurface is under linearly polarized incidence. We experimentally demonstrated that displacements down to 5.4 nm along the x-axis and 0.12 µm along the z-axis can be resolved with a 900 µm × 900 µm metasurface. Our work opens up new possibilities to develop a compact high-precision multidimensional displacement sensor. Transversal (combinatorics) ; Optics ; Dielectric ; Displacement (psychology) ; Materials science ; Physics ; Optoelectronics ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Indoor and Outdoor Localization Technologies
Authors: Malvika Singh | Seema Bhadauria | Sumit Meena
Source: Asian Journal of Environment & Ecology (article, 2024-11-09)
Field: Chemistry — Analytical Chemistry

Physico-Chemical Analysis of Textile Effluents from Bagru, Jaipur (Rajasthan, India): Implications for Environmental Impact and Treatment Needs The textile industry is one of the largest water polluters worldwide. The coloured and bad odour effluent discharged from such industries pollutes not only the water bodies but also affects groundwater quality. In the present study, thirty-five water samples were collected from different dyeing units of the Bagru textile area (Rajasthan, India) famous for using natural dyes for textile processing. The physico-chemical analysis of these water samples shows that all parameters exceeded the permitted range recommended by the Central Pollution Control Board (CPCB) and World Health Organization (WHO). The analysis revealed the use of synthetic dyes in Bagru's textile industry for dyeing and printing. Based on the estimated characteristics, these textile effluents must be properly treated before releasing into the environment as the discharge of untreated effluents into local water bodies leads to significant water pollution, adversely affecting aquatic ecosystems and biodiversity. Additionally, contaminants can permeate the soil, compromising agricultural productivity and food safety. The air quality is also compromised due to the release of volatile organic compounds (VOCs) during the dyeing process, posing respiratory risks to nearby communities. This research underscores the urgent need for improved waste management practices and regulatory measures to mitigate the adverse environmental effects associated with synthetic dyes in Bagru's textile industry. Textile ; Effluent ; Environmental science ; Toxicology ; Environmental protection ; Geography ; Environmental engineering ; Biology ; Archaeology Dye analysis and toxicity
Authors: Paolo Maria Mariano
Source: Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2024-12-01)
Field: Materials Science — Materials Chemistry

Topological features in continuum mechanics: from simple to complex bodies Topological features have a ubiquitous influence on the behaviour of condensed matter, from the qualitative analysis of fluids flows to the classification of defects in simple and complex solids. We review results concerning the incidence of topological features on foundational aspects of the mechanics of simple and complex bodies, with particular emphasis on the mechanics of defects. Pertinent to this last issue, unusual concepts such as the relative power or the structure invariance of the Clausius–Duhem inequality under diffeomorphism-based observer changes are discussed. Simple (philosophy) ; Theoretical physics ; Observer (physics) ; Classical mechanics ; Physics ; Topology (electrical circuits) ; Mathematics ; Epistemology ; Quantum mechanics ; Philosophy Nonlocal and gradient elasticity in micro/nano structures ; Elasticity and Material Modeling ; Thermoelastic and Magnetoelastic Phenomena
Authors: Anna Christine Trego | Tania Palmeiro‐Sánchez | Alison Graham | Umer Zeeshan Ijaz | Vincent O’Flaherty
Source: Frontiers in Systems Biology (article, 2024-08-14)
Field: Materials Science — Biomaterials

First evidence for temperature’s influence on the enrichment, assembly, and activity of polyhydroxyalkanoate-synthesizing mixed microbial communities Polyhydroxyalkanoates (PHA) are popular biopolymers due to their potential use as biodegradable thermoplastics. In this study, three aerobic sequencing batch reactors were operated identically except for their temperatures, which were set at 15 °C, 35 °C, and 48 °C. The reactors were subjected to a feast-famine feeding regime, where carbon sources are supplied intermittently, to enrich PHA-accumulating microbial consortia. The biomass was sampled for 16S rRNA gene amplicon sequencing of both DNA (during the enrichment phase) and cDNA (during the enrichment and accumulation phases). All temperatures yielded highly enriched PHA-accumulating consortia. Thermophilic communities were significantly less diverse than those at low or mesophilic temperatures. In particular, <i>Thauera</i> was highly adaptable, abundant, and active at all temperatures. Low temperatures resulted in reduced PHA production rates and yields. Analysis of the microbial community revealed a collapse of community diversity during low-temperature PHA accumulation, suggesting that the substrate dosing strategy was unsuccessful at low temperatures. This points to future possibilities for optimizing low-temperature PHA accumulation. Polyhydroxyalkanoates ; Mesophile ; Microbial population biology ; Biomass (ecology) ; 16S ribosomal RNA ; Food science ; Biology ; Archaea ; Chemistry ; Bacteria ; Ecology ; Genetics biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Recycling and Waste Management Techniques
Authors: Daleanna Charoensook | Shah Md Ashiquzzaman Nipu | Ana Girish | Qingqing He | Shan Cheng | Kevin Chapman | Nathan Xie | Xiangjia Li | Yang Yang
Source: Biomimetics (article, 2024-12-03)
Field: Materials Science — Surfaces, Coatings and Films

Three-Dimensional Printing of Bioinspired Hierarchical Structures for Enhanced Fog Collection Efficiency in 3D Space via Vat Photopolymerization Collecting fog water is crucial for dry areas since natural moisture and fog are significant sources of freshwater. Sustainable and energy-efficient water collection systems can take a page out of the cactus's playbook by mimicking its native fog gathering process. Inspired by the unique geometric structure of the cactus spine, we fabricated a bioinspired artificial fog collector consisting of cactus spines featuring barbs of different sizes and angles on the surfaces for water collection and a series of microcavities within microchannels inspired by Nepenthes Alata on the bottom to facilitate water flowing to the reservoir. However, replicating the actual shape of the cactus spine using conventional manufacturing techniques is challenging, and research in this area has faced a limitation in enhancing water-collecting efficiency. Here, we turned to 3D printing technology (vat photopolymerization) to create bio-mimetic fog collectors with a variety of geometric shapes that would allow for the most effective conveyance and gathering of water. Various barb sizes, angles between each barb in a single array, spine and barb arrangements, and quantity of barbs were tested experimentally and numeric analysis was carried out to measure the volume of water collected and optimize the mass rate. The result shows that optimal fog collection is with a mass flow rate of 0.7433 g/min, with <i>L<sub>i</sub></i> = 900 μm, <i>θ</i> = 45°, <i>ϕ</i> = 90°, <i>N<sub>b</sub></i> = 2, and <i>N<sub>s</sub></i> = 5. This study presents a sustainable and ecologically sound method for efficiently collecting humid air, which is expected to be advantageous for the advancement of future-oriented fog-collection, water-transportation, and separation technologies. 3D printing ; Volumetric flow rate ; Environmental science ; Materials science ; Nanotechnology ; Computer science ; Composite material ; Physics ; Mechanics Surface Modification and Superhydrophobicity ; Solar-Powered Water Purification Methods ; Electrohydrodynamics and Fluid Dynamics
Authors: Konstantinos Magkakis | Fredrik Orädd | Byungnam Ahn | Vanessa Da Silva | Roberto Appio | Tomás S. Plivelic | Magnus Andersson
Source: Structure (article, 2024-06-17)
Field: Materials Science — Materials Chemistry

Real-time structural characterization of protein response to a caged compound by fast detector readout and high-brilliance synchrotron radiation Protein dynamics are essential to biological function, and methods to determine such structural rearrangements constitute a frontier in structural biology. Synchrotron radiation can track real-time protein dynamics, but accessibility to dedicated high-flux single X-ray pulse time-resolved beamlines is scarce and protein targets amendable to such characterization are limited. These limitations can be alleviated by triggering the reaction by laser-induced activation of a caged compound and probing the structural dynamics by fast-readout detectors. In this work, we established time-resolved X-ray solution scattering (TR-XSS) at the CoSAXS beamline at the MAX IV Laboratory synchrotron. Laser-induced activation of caged ATP initiated phosphoryl transfer in the adenylate kinase (AdK) enzyme, and the reaction was monitored up to 50 ms with a 2-ms temporal resolution achieved by the detector readout. The time-resolved structural signal of the protein showed minimal radiation damage effects and excellent agreement to data collected by a single X-ray pulse approach. Synchrotron ; Protein dynamics ; Synchrotron radiation ; Beamline ; Detector ; Characterization (materials science) ; Chemistry ; Physics ; Optics ; Protein structure ; Nuclear magnetic resonance Enzyme Structure and Function ; Photoreceptor and optogenetics research ; Photosynthetic Processes and Mechanisms
Authors: Fetta Mehouel | Scott W. Fowler | Russell Giovanni Uc-Peraza | B.K.K.K. Jinadasa
Source: Kafkas Universitesi Veteriner Fakultesi Dergisi (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Review of Toxic Trace Elements Contamination in Some Animal Food Products in Different Countries Meat, chicken, eggs and milk are all important foods worldwide because of their energetic and nutritious constituents beneficial to human health.This review aims to analyze the results of the studies carried out on the contamination of these foods (meat, chicken, eggs and milk) by the toxic trace elements As, Cd and Pb in different countries, and to compare their values with the international regulatory limits.According to the data of the various studies analyzed, all the studied matrices have been contaminated with these toxic metals.The concentrations reported differ for each matrix according to their analyzed tissues, their geographical location, their age and the food types chosen.The concentrations involved also are highly dependent on the studied trace element.Most of the reported concentrations in these foods exceed the international regulatory thresholds.Therefore, it is important to perform regular monitoring studies for all these foodstuffs along with corresponding health risk assessment estimates as well as carrying out studies to better identify the origin of the high levels of these contaminants and seek solutions to prevent major human poisonings and to ensure the safety of these foods. Contamination ; Food contaminant ; TRACE (psycholinguistics) ; Environmental chemistry ; Heavy metals ; Environmental science ; Food safety ; Biology ; Toxicology ; Chemistry ; Food science ; Ecology Heavy Metals in Plants ; Heavy metals in environment
Authors: David Taylor | Ellen Barton | Isobel Duffy | Ramona Enea-Casse | Guillaume Marty | Robert Teeling | Roberto Santoprete
Source: Interface Focus (article, 2024-06-07)
Field: Materials Science — Biomaterials

The biomechanics of splitting hairs Splitting of hair, creating 'split ends', is a very common problem which has been extensively documented. However, the mechanics underlying the splitting phenomenon are poorly understood. This is partly owing to the lack of a test in which splitting can be generated and quantified under laboratory conditions. We developed three new tests, known as 'loop tensile', 'moving loop' and 'moving loop fatigue', aiming to simulate the mechanical environment of tangles of hair strands during combing. We tested straight strands of human hair, comparing low-quality hair (from a subject who experienced split ends) with hair from a control (non-splitting) subject. Significant differences were found, especially in the moving loop fatigue test where the low-quality hair failed in fewer cycles. Splitting occurred in both types of hair, but with the crucial difference that in the low-quality hair, splits originated inside the hair strand and propagated longitudinally over considerable distances, while in the control hair, splits originated at the strand surface and remained short. Bleaching of the control hair changed its behaviour, making it similar to that of the low-quality hair. Some simple calculations emphasized the role of longitudinal shear stress and shear stress intensity in generating microcracks which could then propagate within the moving loop, paving the way for a future theoretical model of the splitting mechanism. Biomechanics ; Computer science ; Data science ; Biology ; Anatomy Silk-based biomaterials and applications ; Textile materials and evaluations ; Dyeing and Modifying Textile Fibers
Authors: Haolin Wang | Suhan Kim | Jihun Lee | Hyunseong Shin
Source: Surfaces and Interfaces (article, 2024-12-10)
Field: Materials Science — Materials Chemistry

Design of thermal conductivity of mercapto group-activated graphene/epoxy nanocomposites using the molecular dynamics simulation and Gaussian process regression-based Bayesian optimization Materials science ; Molecular dynamics ; Epoxy ; Graphene ; Thermal conductivity ; Nanocomposite ; Bayesian optimization ; Gaussian process ; Process (computing) ; Bayesian probability ; Group (periodic table) ; Gaussian ; Statistical physics ; Composite material ; Regression ; Biological system ; Nanotechnology ; Machine learning ; Statistics ; Computational chemistry ; Artificial intelligence ; Organic chemistry ; Computer science ; Mathematics Thermal properties of materials ; Graphene research and applications ; Machine Learning in Materials Science