Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthesis, structure, NO donor activity of iron–sulfur nitrosyl complex with 2-aminophenol-2-yl and its antiproliferative activity against human cancer cells

A new tetranitrosyl binuclear iron complex, [Fe2(SC6H6N)2(NO)4] (1), has been synthesized by two methods. Molecular and crystalline structure of 1 were determined by X-ray analysis; the complex is binuclear of “μ-S” type with ~2.7052(4) Å between the irons. The compound crystallizes in monoclinic, space group P21/n, Z = 2; parameters of the unit cell: a = 6.6257(2) Å, b = 7.9337(2) Å, c = 16.7858(4) Å, β = 96.742(2)°, V = 876.26(4) Å3. Parameters of Mössbauer spectrum for 1 are: isomer shift δFe = 0.096(1) mm/s, quadrupole splitting ΔEQ = 1.122(1) mm/s, line width 0.264(1) mm/s at 293 K. As follows from the electrochemical analysis of aqueous solutions of 1, it generates NO in protonic media without additional activation. NO amount and the rate of its activation are much higher in acidic solutions than in neutral and alkali ones. The constants of hydrolytic decomposition of 1 were calculated. The geometry and electronic structure of isolated 1 were studied using the density functional theory. Differential sensitivity of four lines of human tumor cells of various genesis to 1 has been determined (ovarian carcinoma (SCOV3), large intestine cancer (LS174T), mammary gland carcinoma (MCF7), and non-small cell carcinoma of lung (A549)); dependence of tumor cells amount on the complex concentration has been studied in order to use the complex as a promising antitumor agent for trials in vivo.
Growth of SrTiO3 on Si(001) by hybrid molecular beam epitaxy

We report the heteroepitaxial growth of SrTiO3 thin films on Si(001) by hybrid molecular beam epitaxy (hMBE). Here, elemental strontium and the metal‐organic precursor titanium tetraisopropoxide (TTIP) were co‐supplied in the absence of additional oxygen. The carbonization of pristine Si surfaces during native oxide removal was avoided by freshly evaporating Sr into the hMBE reactor prior to loading samples. Nucleation, growth and crystallization behavior as well a structural properties and film surfaces were characterized for a series of 46‐nm‐thick SrTiO3 films grown with varying Sr to TTIP fluxes to study the effect of non‐stoichiometric growth conditions on film lattice parameter and surface morphology. High quality SrTiO3 thin films with epitaxial relationship (001)SrTiO3 || (001)Si and [110]SrTiO3 || [100]Si were demonstrated with an amorphous layer of around 4 nm thickness formed at the SrTiO3/Si interface. The successful growth of high quality SrTiO3 thin films with atomically smooth surfaces using a thin film technique with scalable growth rates provides a promising route towards heterogeneous integration of functional oxides on Si. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)
PBPK MODELING OF SHORT-TERM (0 TO 5 MIN) HUMAN INHALATION EXPOSURES TO HALOGENATED HYDROCARBONS

Allowable human exposure to Halons and Halon replacement chemicals is often regulated on the basis of cardiac sensitization potential. Exposure guidelines are established using dose-response data obtained from animal testing. Results from animal tests are often summarized by no-observable-adverse-effect level and lowest-observable-adverseeffect level values. This threshold approach alone does not provide the information necessary to evaluate the cardiac sensitization potential for the chemical of interest under a variety of exposure concentrations and durations. In order to provide a tool for decision makers and regulators tasked with setting exposure guidelines for Halon replacement chem icals, a quantitative approach was established that allows exposures to be assessed in terms of the chemical concentrations in blood during the exposure. A physiologically based pharmacokinetic model was modified to include a respiratory-tract compartment containing a dead-space region and a pulmonary exchange area. The .
Modeling and Upscaling of Shale Gas Using a Discrete Fracture Modeling Approach

Gas flow in fractured nano-porous shale formations is complicated by a hierarchy of structural features, ranging from nanopores to microseismic and hydraulic fractures, and by several transport mechanisms that differ from standard viscous flow used in reservoir modelling. In small pores, self-diffusion becomes more important than advection, also slippage effect and Knudsen diffusion becomes relevant at this scale. The characteristics and properties of the fracture networks plays a major role in the performance of shale gas reservoirs, therefore the use of accurate simulation technique that honor the complexity of these reservoirs and capture the associated dynamics of nanopores is strongly required. However, these accurate simulations often necessitate a large amount of computations for field scale models and therefore require upscaling. Yet the upscalling techniques generally in use are based on idealizations that do not reflect the discrete features of the reservoir. In this work, we first incorporate the formulations of a statistical bundle of dual tube model to describe the dynamics of shale gas into a discrete fracture model. The formulation of the DFM model we use applies an unstructured control volume finite difference approach with a two point flux approximation. We then propose to upscale these detailed descriptions using two different techniques, with the major difference in their coarse grid geometry. The first approach, referred to as EDFM upscaling, relies on a structured Cartesian coarse grid. While the second method, which we call the multiple subregion (MSR) upscaling, introduces a flow based coarse grid to replicate the diffusive character of the pressure in the matrix. The required parameters for the coarse scale model in both methods and the geometry of the subregions in the second method are determined efficiently from global single-phase flow solution using the underlying discrete fracture model. The methods are applied to simulate single-phase gas flow in 2D fractured reservoir models, and are shown to provide results in close agreement with the underlying DFM and with considerable reduction in the computational time. We notice that in order to account for the prevailing transient effects in low permeability shale, the upscaled transmissibility need to be related to pressure for better results. Finally, we consider the EDFM upscaling we propose as an easier approach in its implementation, while the MSR technique as a more accurate method.
Surface Potential of Magnesium Oxide Thin Films Prepared by Metal Organic Decomposition MOD

S-I. Yamamoto, H. Yoshioka Y. Nakajima and S. Hasegawa 1) Department of Electronics and Informatics, Faculty of Science and Technology, Ryukoku University, 1-5, Yokotani, Oe-cho, Seta, Otsu city, Siga 520-2194, Japan Fax: 81-77-543-7428, e-mail: shin@rins.ryukoku. ac.jp 2) Hyogo prefectural institute of technology, 3-1-12, Yukihira-cho, Suma-ku, Kobe, 654-0037, Japan Fax: 81-78-731-4195, e-mail: hide@hyogo-kg.go. jp 3) Riken Keiki Co., Ltd., Research Department, 2-7-6, Azukizawa, Itabashi-ku, Tokyo, 174-8744, Japan Fax: 81-3-3966-1123, e-mail: y-nakajima@rikenkeiki.co.jp 4) Department of Physics, School of Science, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan Fax: 81-3-5841-4167, e-mail: shuji@surface.physics. s.u-tokyo.co.jp
Studies of Resistivity and Dielectric Properties of Manganese-Doped Barium Titanate Sintered in Pure Nitrogen

This paper investigated the resistivity and dielectric properties of manganese doped barium titanate sintered in pure nitrogen. The influence of variable doping concentration and Ba/Ti ratio on densification, microstructure, resistivity and dielectric properties was studied. A dielectric with permittivity of 1500 and low dissipation factor of 0.01 measured at 1 kHz, meeting the EIA X7R specification of the Electronic Industries Association standards was obtained in this study. Resistivity of materials sintered in pure nitrogen was 10 11 ∼ 10 12 Ω cm. Ceramics sintered in pure nitrogen had higher resistivity than ceramics sintered in air, and the resistivity increased with Ba/Ti ratio increasing.
Titanate and titania nanostructured materials for environmental and energy applications: a review

Nanosized TiO2-based materials with unique structural and functional properties have already led to breakthroughs in various applications including photocatalysis, adsorption, lithium-ion batteries, etc. In this review, we present the state-of-the-art development of fabrication strategies of titanate/titania nanostructures and their corresponding environmental and energy applications. First, the structural features of titanate and titania and their correlation are explained in great detail. After which, recent research efforts on the development of multi-dimensional titanate materials are summarized. Following that, the applications of titanate/titania nanomaterials in the fields of adsorbents, photocatalysis, lithium-ion batteries, photovoltaics, electrochromic devices, self-cleaning and oil–water separation are reviewed. Finally, the future perspectives for the nanostructured titanate and titania are discussed. Continuous development in this area is essential to endow TiO2-based materials with advanced functionality and improved performance for practical applications.
Source Code Evaluation Method by Machine Learning using Source Code Feature Metrics

We propose a method to evaluate source codes quantitively and automatically using machine learning. In this method, we collected source codes from the site of programming contest. We deﬁne the higher rank rating as seniors, and the lower rank rating as beginners. We created a learning model using source code features that showed diﬀerences between the two. As a result of implementing this method and classifying source codes as seniors or beginners, it was possible to judge source code of senior or beginner with 90% accuracy.
The Propagation of Light Waves through Oxygen Irradiation Induced Depth Profiles of the Complex Refractive Index in Silicon

The light propagation through high dose (1.75 × 1018 cm−2) 2 MeV O ion implantation profiles in silicon is theoretically and experimentally investigated. Maxwell's equations are integrated numerically in order to study the influence of the subsurface profile on reflectance and transmittance from the course of the electro-magnetic field. Depth profiles of the complex refractive index are determined from experimental reflection and transmission profiles. The dependence of n and k on the oxygen concentration is determined and compared with results of an effective medium model of SiOx. Die Lichtausbreitung in Hoch-Dosis-2 MeV-Sauerstoff-Ionenimplantationsprofilen (1,75 × 1018 cm−2) in Silizium wird theoretisch und experimentell dargestellt. Die Maxwellschen Gleichungen werden numerisch integriert, um am Verlauf der elektromagnetischen Feldstarke den Einflus des Profils auf Reflexion und Transmission zu untersuchen. Das Tiefenprofil des komplexen Brechungsindexes wird aus gemessenen Profilen der Reflektivitat und Transmission berechnet. Die ermittelte Abhangigkeit von n und k vom Sauerstoffgehalt wird mit Ergebnissen eines „effective medium”-Modells fur SiOx verglichen.
Long-distance intervalence electron transfer

Long-distance intervalence electron transfer can be monitored by the quantitative study of intervalence transitions in series of binuclear mixed-valence metal complexes, with metal–metal distances reaching 25 A. This allows the determination of the electronic coupling Vab, and its rate of decay with distance. Comparisons are made between several series of compounds, and also with organic mixed-valence systems. The decay is exponential with a coefficient varying in a relatively narrow range (0.08 to 0.12 A−1). Applications for molecular switching are discussed.
Photoluminescence and Raman spectroscopy studies of Eu3+-doped rutile TiO2 nanocrystals at high pressures

Nanocrystal samples (particle size about 90 nm) of Eu3+-doped rutile titanium dioxide (TiO2) nanocrystals (rutile Eu3+/TiO2 nanocrystals) were synthesized by the sol–gel method with hydrothermal treatment. The pressure effect on photoluminescence (PL) and Raman spectra of the rutile Eu3+/TiO2 nanocrystals was investigated with a diamond anvil cell under hydrostatic pressure condition. Raman spectra of the samples at high pressures indicated that the critical pressure for the transition from the rutile phase to a new baddeleyite-type phase was between 10 and 14.2 GPa. The position of Raman bands shifted to high wavenumbers and the PL intensity of 5D 0→7F 2 transition of Eu3+ decreased down to zero with the increase of pressure before the phase transition occurred. After releasing the pressure, the rutile phase was not recovered and a α-PbO2-type phase was observed at ambient pressure.
Heavily carbon-doped In0.53Ga0.47As on InP (001) substrate grown by solid source molecular beam epitaxy

Heavily carbon-doped In0.53Ga0. 47As with hole densities between 5.6×1018 and 2.1×1020 cm−3 has been grown by solid source molecular beam epitaxy on InP. The dependence of carbon tetrabromide (CBr4)-induced lattice mismatch upon the atomic carbon concentration has been determined from x-ray rocking curve measurements. It has been found by secondary ion mass spectroscopy that the alloy composition is altered by the preferential etching effect of CBr4. After taking into account this compositional change, the “intrinsic” lattice contraction solely due to carbon incorporation has been obtained, which obeys Vegard’s law.
Poly(ether‐imide) and related sepiolite nanocomposites: investigation of physical, thermal, and mechanical properties

Novel poly(ether-imide) and sepiolite nanocomposites were synthesized based on a unique diamine monomer with the aim of improving physical and mechanical properties of final polyimide films. The diamine was polycondensed with 4,4′-(hexafluoroisopropylidene) diphthalic anhydride to produce related poly(ether amic acid) prepolymer. Pure poly(ether-imide) and nanocomposite films were prepared via thermal imidization process of poly(ether amic acid). Coexistence of ether, pyridine, and phenylene functional groups in the diamine chemical structure resulted in flexible polyimide films with significant thermal, physical, and mechanical properties. Thermal stability, glass-transition temperature, dimensional stability, and tensile properties of polymer and nanocomposites were studied and compared. Morphology of nanocomposites was also investigated using scanning and transmission electron microscopic methods to study the distribution and dispersion behavior of sepiolite nanofibers in the polyimide matrix. By introduction of sepiolite nanoparticles, overall improvement of properties was observed in respect to pure polyimides. Copyright © 2015 John Wiley & Sons, Ltd.
Determination of the atmospheric aerosol optical density by multi axis differential optical absorption spectroscopy

In this work, a method to determine atmospheric aerosol optical density from multi axis differential optical absorption spectroscopy (MAX-DOAS) observations was described. It basically utilizes the differential absorption structures of the oxygen collision complex (O 4 ) in the UV and visible wavelength regions to derive information on aerosol optical properties. Based on radiative transfer model with appropriate aerosol single scattering albedo, asymmetry parameter and profile, atmospheric aerosol optical density was retrieved in an iterative process by comparison with measured O 4 slant column densities at 360 nm. The retrieved value was verified through comparisons with sun photometer CE318.
Optimizing Rougher Flotation Parameters of the Esfordi Phosphate Ore

The performance of rougher flotation of the Esfordi phosphate ore was studied by a series of batch flotation tests. A central composite experimental design was employed to evaluate the effects of six main parameters on the recovery of phosphate and iron into the concentrate. A response surface model was fitted to results for the recovery of P2O5, which showed that the linear effects of conditioning time and co-collector, and the quadratic effects of conditioning time and solid concentration, were statistically significant. The significant parameters for the recovery of iron were the linear effects of pH, solid concentration, collector and conditioning time, the interaction effect of solid concentration and depressant, and the quadratic effect of pH. Using Design Expert software, it was shown that within the range of parameters investigated, a P2O5 recovery of 90.4% with a Fe recovery of 6.6%, could be obtained. The optimized values of the parameters were verified on feed samples and compared with the actual regime in the process plant.
Speciation in the aqueous H+/H2VO4–/H2O2/L–(+)–lactate system

A detailed study of the quaternary aqueous H+/H2VO4−/H2O2/L-(+)-lactate (Lac−) system has been performed at 25 °C in 0.150 M Na(Cl) medium, representing the ionic strength of human blood, using quantitative 51V NMR and potentiometric data (glass electrode). Data were evaluated with the computer program LAKE, which is able to treat combined EMF and NMR data. The pKa-value for lactic acid was determined as 3.653 ± 0.002. The error given is 3σ. In the ternary H+/H2VO4−/Lac− system, eight complexes were found in the pH region 1.1–10.9; only half of them are mononuclear. Owing to the fast reduction of vanadium(V) in acidic solutions and to the slow equilibria of the inorganic vanadates under certain conditions, the final model of this ternary system presented in the study is limited to pH > 3.1. Solutions, in which reduction occurred to any extent, were excluded from all calculations, hence the study is limited to vanadium(V). In the quaternary H+/H2VO4−/H2O2/Lac− system, seven complexes could be found in addition to all binary and ternary complexes over the pH region 2.1–10.0, only two of which were mononuclear. Equilibrium is fast, but significant decomposition of peroxide occurs in acidic solutions over very short time, limiting the final model to pH > 4. Chemical shifts, compositions and formation constants are given, and equilibrium conditions are illustrated in distribution diagrams as well as the fit of the model to the experimental data. Simple biological tests were carried out to check the resistance of different peroxovanadate complexes (including the ones with Lac−) against human catalase and the results are being presented here.
On the single‐particle‐reduced entropy of a gated nanowire system in the Coulomb blockade regime

In this Letter, the single-particle-reduced entropy of a nanowire field-effect transistor (NWFET) in the Coulomb blockade regime is studied by means of a multi-configura-tional self-consistent Green's function approach. Assuming that the many-body statistical preparation of the system is described by a mixture of Slater determinants of relevant natural orbitals, the single-particle-reduced entropy can be interpreted as a measure of the degree of mixture of the system's preparation. Considering the realistic case of an InP based NWFET, we present current–voltage characteristics and entropy diagrams for a range of equilibrium and non-equilibrium states. Signatures of few-electron Coulomb charging effects can be identified, as known from experimental situations. Furthermore, we illustrate the significance of the single-particle-reduced entropy by analyzing the corresponding electronic configurations. (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Etude comparative du comportement électrochimique des alliages d'aluminium 2024 T351 et 7075 T7351 en milieu neutre de sulfate de sodium

Ce travail concerne l'etude du comportement vis-a-vis de la corrosion de deux alliage d'aluminium : l'alliage 2024 (AA 2024 T351) et l'alliage 7075 (AA7075 T7351) et de l'aluminium pur, utilise comme reference, dans une solution de Na2SO4 0,1 M a l'aide de mesures electrochimiques (courbes de polarisation, courbes de Levich et spectroscopie d'impedance) avec des electrodes a disque tournant. Comparativement aux travaux de la litterature, des donnees quantitatives sur les processus anodique et cathodique qui se produisent sur les deux alliages ont ete obtenues. La premiere partie de la these est consacree a la caracterisation microstructurale des deux alliages : taille, composition chimique des precipites et fraction surfacique occupee par les differentes phases. La seconde partie presente les resultats d'impedance obtenus au potentiel de corrosion pour differents temps d'immersion et differentes vitesses de rotation. A ce potentiel, le comportement des materiaux est essentiellement controle par le film passif. Les diagrammes d'impedance presentent une dispersion en frequence, exprimee en termes de « constant phase element (CPE) ». Ce comportement a ete analyse a l'aide d'un modele physique qui permet de montrer une distribution de resistivite dans l'epaisseur des films d'oxyde. Dans la derniere partie, une attention particuliere a ete portee a l'analyse de la reaction cathodique a la surface des deux alliages qui est a l'origine de leur degradation importante. La reduction de l'oxygene se produit principalement sur les particules intermetalliques. De facon surprenante, la densite de courant cathodique est nettement plus faible pour l'alliage 7075 qui presente une plus grande surface couverte par les particules. Il a ete montre que pour l'alliage 2024, la reaction cathodique est controlee par le transport de matiere par diffusion convective sur de petites electrodes alors que pour l'alliage AA 7075, la majeure partie des particules, de tres petite taille, se comporte comme des microelectrodes pour lesquelles le courant est fixe par la diffusion spherique, independante de la convection.
DENITRIFICATION FROM SANDY SOILS TREATED WITH LIQUID OR DRY GRANULAR NITROGEN FORM1

The forms of nitrogen (N) in fertilizers and soil properties influence gaseous loss of N by denitrification. A laboratory incubation study was conducted to evaluate the denitrification losses from liquid or dry granular forms of ammonium nitrate (at 200 mg N kg -1 soil) as nitrous oxide in acetylene-inhibited systems. Myakka fine sand (Spodosol), Parkwood sand (Alfisol), and Tavares fine sand (Entisol) sampled at 0 to 15 cm depths were used with or without the addition of a readily available carbon (C) source (200 mg C kg -1 , as glucose). The soils were incubated anaerobically for 96 h at field capacity moisture with 10% (vol/vol) acetylene atmosphere. Nitrous oxide emission was not detectable in the Parkwood sand throughout the study, despite its high organic C content and microbial activity, possibly because of incomplete inhibition of N 2 O reduction by acetylene in Parkwood soil as a result of its high clay content, which could have hindered the free diffusion of acetylene. In the Myakka fine sand and the Tavares fine sand, cumulative N 2 O production for 96 h was greater when ammonium nitrate was applied in the liquid form rather than the dry granular form. The difference was more pronounced in the Myakka sand (2.3-fold) than in the Tavares sand (1.9-fold). Denitrification was enhanced by the addition of readily available carbon in the form of glucose. The soil microbial population and soil organic carbon content seemed to play a major role in determining denitrification losses. Cumulative N 2 O emission was correlated significantly (r 2 = 0.92) with the microbial activity as measured by fluorescein diacetate hydrolytic activity.