Miracle-dz/UniFAR-FTUs huggingface dataset:
Investigation of radiation-induced surface activation effect in austenitic stainless steel under ultraviolet and γ-ray irradiations

ABSTRACT The radiation-induced surface activation (RISA) effect will be applied to the core design in supercritical light water reactor (SCWR) in order to achieve a high performance with excellent economy and safety. The purpose of the present study is to investigate the RISA effect in the candidate fuel cladding materials in SCWR such as PNC1520. The change of weldability due to RISA effect and the related microstructure analysis were performed in oxidized PNC1520 and 304 stainless steel with various oxidization periods. The phases contained in the surface oxide layer of the present specimen were identified as Fe2CrO4, γ-Fe2O3, and Fe2O3. The lifetime of 13.8 days for wettability improving factor was confirmed in the ultraviolet (UV) irradiation. Meanwhile, the long life of 13.8 days and short life of 0.8 days for wettability improving factors were identified in the γ-ray irradiation. Based on the fact that the band gap energies of Fe2CrO4, γ-Fe2O3, and Fe2O3 were, respectively, 2.1, 2.0, and 2.2 eV, and the photo energies of UV and γ-ray irradiation were 4.48 eV and 13.3 MeV, it is therefore clarified that the hydrophilization on the oxide layer is ascribed to the RISA effect.
Toluene pyrolysis in an electric ARC: Products analysis

Abstract Toluene pyrolysis in a submerged carbon arc produced at least 72 different molecular species as detected by gas-chromatography coupled with mass spectrometry (GC-MS). The most abundant products found were bibenzyl (1,2-diphenylethane), naphthalene and biphenylene. Furthermore, also diethynylbenzene isomers, fluorene, diphenymethane, indene and biphenyl were produced in appreciable amounts. The formation mechanisms of these and other minor products are discussed mainly in the light of the benzyl radical and its decay into other products. Among polyynes, only 1,3,5,7-octatetrayne was produced above 1% relative yield. The results are discussed in comparison to the products detected in toluene pyrolysis under other experimental conditions, such as shock tube pyrolysis and toluene flames. Furthermore, a comparison with the products obtained from the benzene pyrolysis is reported.
Understanding Early Amyloid-ß Aggregation to Engineer Polyacid-Functionalized Nanoparticles as an Inhibitor Design Platform

Alzheimer’s disease (AD) is characterized by the presence of amyloid-β (Aβ) protein aggregates in the brains of those afflicted. This protein aggregates via a complex pathway to progress from monomers to soluble oligomers and ultimately insoluble fibrils. Due to the dynamic nature of aggregation, it has proven exceedingly difficult to determine the precise interactions that lead to the formation of transient oligomers. A statistical thermodynamic model has been developed to elucidate these interactions. Aβ was simulated using fully-atomistic replica exchange molecular dynamics. We use an ensemble of 5× 105 configurations taken from these simulations as input for a self-consistent field theory (SCFT) that explicitly accounts for the size, shape and charge distribution of the amino acids comprising Aβ as well as all molecular species present in solution. The solution of the model equations provides a prediction of the probabilities of the configurations of the interacting Aβ monomers and the potential of mean force between two monomers during the dimerization process. This model constitutes a powerful methodology to elucidate the underlying physics of the Aβ dimerization process as a function of pH, temperature and salt concentration. Gold nanoparticles (NPs) are a promising class of materials for medical applications due to the unique properties that particles in this size range have on biological systems. Moreover, these NPs can be functionalized with ligands to effect a veritable cornucopia of biological responses. We have performed a central composite design of experiment to determine the effects of NP size and the length of end-grafted polyacrylic acid (PAA) molecules on the aggregation of Aβ. We find that a complex interplay exists between these two physical properties with respect to Aβ interactions
Controlled Vapor–Solid Deposition of Millimeter‐Size Single Crystal 2D Bi2O2Se for High‐Performance Phototransistors

Atomically thin 2D materials have received intense interest both scientifically and technologically. Bismuth oxyselenide (Bi2O2Se) is a semiconducting 2D material with high electron mobility and good stability, making it promising for high‐performance electronics and optoelectronics. Here, an ambient‐pressure vapor–solid (VS) deposition approach for the growth of millimeter‐size 2D Bi2O2Se single crystal domains with thicknesses down to one monolayer is reported. The VS‐grown 2D Bi2O2Se has good crystalline quality, chemical uniformity, and stoichiometry. Field‐effect transistors (FETs) are fabricated using this material and they show a small contact resistivity of 55.2 Ω cm measured by a transfer line method. Upon light irradiation, a phototransistor based on the Bi2O2Se FETs exhibits a maximum responsivity of 22 100 AW−1, which is a record among currently reported 2D semiconductors and approximately two orders of magnitude higher than monolayer MoS2. The Bi2O2Se phototransistor shows a gate tunable photodetectivity up to 3.4 × 1015 Jones and an on/off ratio up to ≈109, both of which are much higher than phototransistors based on other 2D materials reported so far. The results of this study indicate a method to grow large 2D Bi2O2Se single crystals that have great potential for use in optoelectronic applications.
Influence of Drying Temperature on Phenolic Acids Composition and Antioxidant Activity of Sprouts and Leaves of White and Red Quinoa

The aim of this study was to evaluate the influence of drying temperature on the phenolic acids profile and antioxidant activity of sprouts and leaves red and white Chenopodium quinoa (RQ and WQ, respectively). Four-day sprouts and leaves dried at 30, 45, and 60°C were tested. All sprouts contained significant amounts of phenolic compounds; however, higher content was determined in the RQ sprouts. Phenolic compounds from WQ sprouts seem to be thermostable in the studied temperature range, whereas total phenolics content in RQ sprouts decreased significantly after drying in the 60°C. Content of vanillic and p-coumaric acids did not differ significantly between sprouts dried at the same conditions; however, their level decreased in the high temperature. Irrespective of the drying temperature, higher activity against ABTS free radicals and reducing power was observed in the case of RQ sprouts extracts. Sprouts dried at 30°C had a higher ability to scavenge hydroxyl radicals. RQ sprouts were characterized by about two times higher antioxidant activity regardless of the method used. No significant differences between total phenolics (TPC) and flavonoids content in RQ and LQ leaves were found. In the both cases, decrease of TPC was observed after drying in the highest temperature. The leaves do not differ too much in terms of the phenolic acids profile, whereas the differentiating factor is thermal processing. Leaves of both quinoa contained thermostable compounds able to scavenge hydroxyl radicals. Reducing power and ability to scavenge OH radicals were correlated with all components of quinoa sprouts which suggest synergism between them and does not indicate the key role of a particular compound in creating antioxidant capacity. Germination and subsequent oven-drying at 30°C of quinoa seeds significantly increased the antioxidant properties compared with raw seeds. Also, in the case of leaves, the best results were obtained after drying at 30°C.
Separation of Protocatechuic Acid Using Tri-n-Octylamine: Experimental and Mathematical Investigation

Protocatechuic acid has wide pharmacological significance. The separation of protocatechuic acid (0.001–0.01 mol·kg–1) from tri-n-octylamine (TOA) (0.3140–2.827 mol·kg–1), in petroleum ether, toluene, and isobutyl acetate was investigated at 298 ± 1 K as well as atmospheric pressure. The equilibrium complexation constant (KE), extraction efficiency (E), distribution coefficients (KD) as well as loading ratio (Z) are used to explain the magnitude of protocatechuic acid loading in the organic phase. The best diluent was isobutyl acetate having a maximum distribution value as 4.57 and efficiency of 82.06% for 0.01 mol·kg–1 protocatechuic acid and 2.827 mol·kg–1 TOA concentration. For the various diluents in TOA, considering KD and %E the extraction capability was observed in the order isobutyl acetate (82.06%) > toluene (61.21%) > petroleum ether (58.88%). The design parameters for the extraction process, minimum ratio of solvent to feed (S/Fmin), and theoretical stages required were calculated. The Langmuir.
Urban Basin Structure Imaging Based on Dense Arrays and Bayesian Array‐Based Coherent Receiver Functions

Urban basin investigation is crucial for seismic hazard assessment and mitigation. Recent advances in robust nodal‐type sensors facilitate the deployment of large‐N arrays in urban areas for high‐resolution basin imaging. However, arrays typically operate for only one month due to the instruments' battery life, and hence, only record a few teleseismic events. This limits the number of available teleseismic events for traditional receiver function (RF) analysis‐the primary method used in sediment‐basement interface imaging in passive source seismology. Insufficient stacking of RFs from a limited number of earthquakes could, however, introduce significant biases to the results. In this study, we present a novel Bayesian array‐based Coherent Receiver Function (CRF) method that can leverage datasets from short‐term dense arrays to constrain basin geometry. We cast the RF deconvolution as a sparsity‐promoted inverse problem, in which the deconvolution at a single‐station involves the constraints from neighboring stations and multiple events. We solve the inverse problem using a trans‐dimensional Markov chain Monte Carlo Bayesian algorithm to find an ensemble of RF solutions, which provides a quantitative way of deciding which features are well resolved and warrant geological interpretation. An application in the northern Los Angeles basin demonstrates the ability of our method to produce reliable and easy‐to‐interpret RF images. The use of dense seismic networks and the state‐of‐the‐art Bayesian array‐based CRF method can provide a robust approach for subsurface structure imaging.
Additive Manufacturing of Polymer-based Microfluidic Devices

Microfluidics is a multidisciplinary area comprising several disciplines such as biology, chemistry and tissue engineering, which leads to manipulation and analysis of liquid through micro channels. Microfluidic devices provide numerous advantages for economical point-of-care diagnosis compared to conventional testing devices. In addition, more recently organ-on-a-chip which is a 3D microfluidic network for cell culturing has offered a microfluidic chip that stimulates the response of an organ system which can significantly reduce the costs of developing new pharmaceutical drugs. In spite of multiple advantages of microfluidic devices, barriers exist in current microfabrication methods. Fabrication of microfluidic molds requires cleanroom facilities and is a costly and tedious process which hindered the commercialization of microfluidic chips. Although, using 3D printed molds has been suggested to simplify fabrication of chips, their resolution is limited to 100 μm. In addition to these factors, molding process is challenging to fully automate which means that it is in contrast to the vision of cost-effective and mass production of these devices. Therefore, a fully automated, rapid process is required to guide microfluidics towards the development of low-cost more commercially devices. In this thesis, different additive manufacturing methods for fabrication of polymeric microfluidic devices are presented. First, a commercial stereolithography (SLA) 3D printer was used to fabricate 3D printed molds. Limitations and accuracy of using 3D printed templates for microfluidic applications were investigated. Then, the thesis presents a promising additive manufacturing method toward printing a polymer-based device by using an acoustic assisted printing method. This method can significantly simplify and improve fabrication of microfluidic devices. Simulation of the acoustic wave and the heat induced by that were obtained in order to optimize the printing process prior to the experiment. The model provided a good understanding and estimation of acoustic field, temperature rise and focal region size. Time and cost required for fabricating a part by this method is considerably low and no additional post processing is required to turn the printed part to a functional part. The proposed method was finally applied to fabricate a fluidic channel. A fluidic channel can be printed in less than 10 minutes without adding additional components.
Experimental FTIR and theoretical investigation of the molecular structure and vibrational spectra of acetanilide using DFT and dispersion correction to DFT

The FTIR spectrum of acetanilide (ACN) is recorded and analyzed. The optimized molecular structures, harmonic vibrational wavenumbers and corresponding vibrational assignments of the ACN are computationally examined by using the B3LYP density functional theory method together with the standard 6-311[Formula: see text]G([Formula: see text],[Formula: see text]) basis set. From the calculations, the ACN is predicted to exist predominantly in trans configuration with the relative energy, rotational barrier, and population of 2.8[Formula: see text]kcal/mol, 14.8[Formula: see text]kcal/mol, and 99.5%, respectively. The optimized structure shows that the amide group (CO–NH) of trans-ACN adopts a planar peptide-like conformation. The effect of the incorporation of dispersion correction to the B3LYP on the calculated equilibrium structure and vibrational spectra of ACN is investigated. The highest occupied and the lowest unoccupied molecular orbitals, IR intensities and molecular electrostatic potential results are reported. In addition, reliable vibrational assignments have been made on the basis of Potential Energy Distribution (PED) using VEDA4 program. Simulated IR spectrum are compared with the experimental FTIR and FT-Raman spectra. Energy decomposition analysis (EDA) revealed that Pauli repulsion is responsible for the increased stability of the trans over the cis isomer.
Diffusion Coefficient of Oxygen Ions in Molten Calcium Chloride

Calciothermic reduction of metal oxides in a molten salt media is a commercial process for the production of certain actinides and lanthanides which produces a calcium oxide saturated calcium chloride salt mix as the process waste. Electrolytic reduction of calcium oxide (CaO) has been carried out in a molten calcium chloride (CaCl2) medium to produce calcium metal cathodically and to regenerate the chloride. A porous ceramic anodic sheath has been used which allows the diffusion of ions from the catholyte into the anolyte. Diffusion of oxygen ions has been found to be the rate controlling step in the electrowinning of calcium metal. The diffusion coefficient of oxygen ions in molten CaCl 2 has been measured in the temperature range of 800 - 900PC. The data has been used to design the cell for optimizing the cell efficiency. a A thermocouple was in the salt and contained within an alumina sheath. Consumable graphite anodes and a stainless steel cathode were used for electrolysis. Magnesia porous sheaths (52 mm diameter and 2 mm wall thickness) were used to protect the anode, with a porosity ranging between 20 and 32 percent which allowed the ionic infiltration into the sheath. The porous sheath worked as the anolyte compartment. The initial level of oxygen concentration (calculated from the measured CaO content) was measured. A known weight of salt-mix is dissolved in and titrated against hydrochloric acid. The dc current was applied to the cell and the anodic gas composition was monitored. The current an cathodically and by optimizing the sheath parameters The be most effective when to reduce oxide, in turn, maintain desired activity in the cell. offer potential the metal and
Relationship between Collagen and Mineral in Bone Adapted for Different Biological Function

Bone is a complex material composite of collagen, an organic protein that makes up much of mammalian connective tissue, and mineral, the inorganic calcium phosphate that provides stiffness. In nature bone is subjected to a number of forces that can differ drastically depending on the animal species and location in the body, hence bone material has adapted to suit particular functions through a series of modifications to its composition either in quality or in quantity. The exact nature of the relationship between the mineral and collagen phases are not well understood in terms of the impacts on material properties, nor is the process of mineralisation. Therefore the subject of this thesis is examining the nature of this relationship with a view to increasing our knowledge of bone material to better facilitate clinical treatment of bone disorders, the greatest of which is osteoporosis, estimated to affect 3 million individuals in the UK, the cause of 500,000 fractures yearly. To this end the following studies utilise two emerging in-vivo technologies, Spatially Offset Raman Spectroscopy (SORS) and Reference Point Indentation (RPI). The results of the experiments show that bone properties, and indeed mineralisation is highly related with aspects of collagen cross-linking and fibre organisation. They also revealed that mineralisation levels do not correlate well with local bone properties, suggesting that the current approach to fragility evaluation which relies on analysing mineral content and distribution, is not adequate. It provides evidence that suggests Raman spectroscopy can detect specific collagen modifications which correlate with bone properties. The work presented here aids our understanding of the relationships between mineral, collagen and material properties and furthers the use of in-vivo technologies which is of great significance in their respective developments as potentially widespread clinical tools. The ability to access the organic phase of bone and the bone properties both directly and locally could enable a more accurate, immediate and without ionising radiation alternative to current detection of bone defects and fragility.
In vitro antioxidant properties of golden grass (Syngonanthus nitens) by electron paramagnetic resonance

Abstract The in vitro antioxidant properties of golden grass (GG), a grass‐like herb (Syngonanthus nitens), were investigated by electron paramagnetic resonance (EPR) spectroscopy. We measured the antioxidant capacity of methanolic extracts based on their ability to scavenge 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH) radical. The kinetics of reaction between DPPH and GG extract was determined. This kinetics followed a biexponential decay, and this behavior was attributed to different flavonoids acting together as antioxidants. Isoorientin and luteolin, which are two of the eight flavonoids found in GG extract, were used to investigate kinetics of reaction between DPPH and both the flavonoids acting separately and together. The antioxidant activity of GG extract was determined in terms of the vitamin C equivalent antioxidant capacity (VCEAC). Compared to other well‐known plant‐based antioxidants, such as pulp and peels of fruit and vegetables, S. nitens presented a high antioxidant capacity (VCEAC = 1,485 ± 198 mg/100 g), indicating that it should be regarded as a valuable source of antioxidants and also that it may bestow health benefits when consumed.
Controlling the diffusive boundary layer thickness above the sediment–water interface in a thermostated rotating‐disk reactor

The diffusive boundary layer (DBL) is a thin layer of fluid at the interface with a solid surface in which frictional forces cause molecular diffusion to become the dominant mode of solute transport. The thickness of the DBL is a function of the nature and roughness of sediment substrates, as well as the bottom‐current speed. In low‐energy natural aquatic environments, such as abyssal plains or lakes, the thickness of the DBL can reach several millimeters and significantly impede the diffusive rate of solutes through the sediment–water interface (SWI). Thus, precisely reproducing the DBL in the laboratory is required to simulate benthic diffusive fluxes similar to those encountered in situ. Yet, an experimental apparatus allowing precise control of the DBL thickness at the SWI in the laboratory has not been described in the literature. Here, we present a simple temperature‐controlled rotating‐disk system, which is suitable for the use with natural sediments and that is capable of generating thick DBLs. Water overlying the rotating sediment can be sampled discretely or continuously to monitor the chemical reaction progress. We tested the validity of the reactor by dissolving a foraminiferal sand bed in natural seawater. We find that (1) measured dissolution fluxes agree with those predicted by theory and (2) the dissolution of calcite in these seafloor‐like hydrodynamic conditions is controlled by mass transfer across the DBL above the bed. Guidelines for best practices under various experimental conditions, possible future developments, and the theoretical equations to compute the DBL thickness and diffusive fluxes in this reactor are described.
Antioxidant Activity and Volatile Composition of Red Araçá Pulp Under Different Drying Conditions

Araçá fruit extracts were dried at different air conditions, and an investigation of the impact of drying on the volatile composition and antioxidant activity of araçá extracts was conducted. The effective moisture diffusivity varied between 8.542 × 10−8 and 13.34 × 10−8 m2/min. Fruit extracts dried at 50°C and 2.0 m/s had the highest total antioxidant activity (1916.10 mgascorbic acid/100 garaçá). The highest phenolic content (556.28 mgGAE/100 garaçá) was obtained when fruits were dried at 40°C and 1.5 m/s, but the resulting extract contained high amounts of 5-hydroxymethylfurfural (HMF), a contaminant formed in sugar-rich foods as a result of heating. Araçá extracts had similar qualitative profiles of volatile compounds by GC-MS, with caryophyllene being the most abundant terpene, followed by 2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, selina-3,7(11)-diene, γ-terpinene, γ-cadinene, and α-salinene. HMF corresponded to the major peak in all chromatograms, proving that thermal drying affected the quality of the extracts.
X-ray Detection Performance of Vertical Schottky Photodiodes Based on a Bulk β-Ga2O3 Substrate Grown by an EFG Method

1State Key Laboratory of Optoelectronic Materials and Technologies, School of Electronics and Information Technology, Sun Yat-sen University, Guangzhou 510275, People’s Republic of China 2School of Microelectronic, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China 3Radiation Detection Research Center, Northwest Institute of Nuclear Technology, Xi’an 710024, People’s Republic of China 4MOE Key Laboratory of Advanced Micro-Structured Materials, School of Physics Science and Engineering, Institute for Advanced Study, Tongji University, Shanghai 200092, People’s Republic of China